Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 67 68 363 (5D, 7F) def2SVP 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 220.9329999999999 0 2 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5258,2.0046,-.0599;2.6387,.5586,.2426;3.7258,-.2233,-.3945;2.8261,2.5632,-1.0882;4.2987,.0217,-1.4292;3.9517,-1.3455,.309;1.9326,2.6453,.9633;4.8938,-2.2587,-.2333;5.8872,-1.7951,-.3147;4.9331,-3.1065,.4589;4.5794,-2.6014,-1.2295;1.6679,4.0279,.7814;2.6028,4.5913,.6507;1.028,4.1938,-.097;1.1533,4.3637,1.6882;-2.0874,-.6658,-.217;-2.1268,-1.8196,.7458;-3.0171,-1.6951,1.3781;-3.3006,-.7429,-1.1078;-3.1733,.0311,-1.874;-3.2287,-1.7104,-1.6238;-2.0592,.6197,.5617;-1.1185,.6283,1.1237;-2.8762,.5808,1.2981;-.9026,-1.9926,1.6257;-.7468,-1.1427,2.3045;-1.0629,-2.8817,2.2517;.0121,-2.1502,1.0396;-4.6551,-.5986,-.4325;-5.4264,-.6649,-1.2125;-4.8581,-1.3948,.2962;-4.7767,.3736,.0655;-2.1525,1.8895,-.262;-3.1143,1.9894,-.7842;-2.0608,2.7438,.4227;-1.3439,1.9569,-1.0017;-.8182,-.7978,-1.1778;-.7091,-1.9175,-1.5338;-.9618,-.0986,-2.1174;-2.275,-2.7194,.1337;2.5559,.3499,1.3135;.1538,-.4748,-.592; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=add2.log chk=add2.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 16 17 17 17 19 19 19 22 22 22 25 25 25 29 29 29 33 33 33 37 37 37 2 4 7 3 41 42 5 6 8 12 9 10 11 13 14 15 17 19 22 37 18 25 40 20 21 29 23 24 33 26 27 28 30 31 32 34 35 36 38 39 42 1.4816 1.2081 1.3451 1.4829 1.0942 2.8177 1.2079 1.3436 1.4197 1.4195 1.0993 1.0952 1.0994 1.0994 1.0994 1.0953 1.5033 1.507 1.5033 1.5973 1.0991 1.5175 1.0983 1.0965 1.0988 1.5204 1.0958 1.1006 1.5164 1.0988 1.0991 1.0977 1.099 1.0983 1.0991 1.099 1.0987 1.098 1.18 1.18 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 4 1 1 1 3 3 41 2 2 5 3 1 6 6 6 9 9 10 7 7 7 13 13 14 17 17 17 19 19 22 16 16 16 18 18 25 16 16 16 20 20 21 16 16 16 23 23 24 17 17 17 26 26 27 19 19 19 30 30 31 22 22 22 34 34 35 16 16 16 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 4 7 7 3 41 42 41 42 42 5 6 6 8 12 9 10 11 10 11 11 13 14 15 14 15 15 19 22 37 22 37 37 18 25 40 25 40 40 20 21 29 21 29 29 23 24 33 24 33 33 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 42 39 42 42 127.3044 110.067 122.4739 118.8701 112.3465 103.3127 112.0465 109.0147 98.8116 127.4981 109.8019 122.5625 116.6695 116.6601 110.8988 106.2827 110.9059 109.9314 108.8246 109.9787 110.8409 110.9729 106.2719 108.8245 109.9272 109.9845 108.5582 108.9667 110.037 111.4127 106.2507 111.5528 107.6215 115.9617 105.9853 109.4411 107.7035 109.7922 106.4699 105.6628 116.7273 106.6089 110.2891 110.5094 106.7702 107.6068 115.6893 107.1222 108.9526 110.3254 112.6077 107.7453 112.2699 107.13 108.8334 108.0225 107.7195 112.9895 112.5729 107.2989 107.296 108.6736 112.8351 107.9063 111.8474 107.3623 108.589 108.0997 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 2 2 42 42 37 37 23 23 -1 -2 187.51 estimate D2E/DX2|estimate D2E/DX2 169.2433 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 4 4 7 7 7 2 4 1 1 41 41 42 42 1 1 1 3 3 3 41 41 41 2 5 3 3 3 1 1 1 19 19 19 22 22 22 37 37 37 17 17 17 22 22 22 37 37 37 17 17 17 19 19 19 37 37 37 17 17 17 19 19 19 22 22 22 16 16 16 18 18 18 40 40 40 16 16 16 20 20 20 21 21 21 16 16 16 23 23 23 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 7 7 3 3 3 3 3 3 37 37 37 37 37 37 37 37 37 6 6 8 8 8 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 37 37 37 37 37 37 37 37 37 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 3 41 42 3 41 42 12 12 5 6 5 6 5 6 16 38 39 16 38 39 16 38 39 8 8 9 10 11 13 14 15 18 25 40 18 25 40 18 25 40 20 21 29 20 21 29 20 21 29 23 24 33 23 24 33 23 24 33 38 39 42 38 39 42 38 39 42 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 31.0635 164.7 -89.7862 -153.4106 -19.774 85.7398 -175.7015 0.0806 -24.8091 159.4086 -158.5738 25.6439 93.1035 -82.6788 -83.1145 151.0156 35.2758 151.462 25.5921 -90.1477 33.0817 -92.7881 151.472 175.087 -0.9431 61.4319 -179.117 -59.605 -62.8547 58.1881 177.7375 -63.5389 173.5678 51.4781 57.9679 -64.9254 172.9849 -179.4291 57.6776 -64.4121 -172.8987 -59.7913 63.4789 67.1065 -179.7861 -56.516 -54.5835 58.5239 -178.206 64.224 -50.4991 -174.3511 -176.0227 69.2542 -54.5979 -57.4629 -172.186 63.9619 43.0858 163.0858 -76.9142 -74.2482 45.7518 165.7518 164.1512 -75.8488 44.1512 63.53 -178.5489 -59.7276 -58.4026 59.5185 178.3398 -176.4202 -58.4992 60.3222 179.3414 -62.3216 61.253 57.7013 176.0383 -60.3871 -59.9222 58.4148 -178.0106 64.8438 -176.7103 -57.9403 -174.9095 -56.4637 62.3064 -57.5769 60.869 179.639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 380 A 363 A 600 380 1270.5084650329 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 29 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00212 0.00287 0.00355 0.00389 0.00455 0.00522 0.00535 0.00570 0.00655 0.00843 0.01246 0.01336 0.01425 0.01764 0.02427 0.02488 0.02729 0.03177 0.03320 0.03546 0.03933 0.04522 0.04693 0.04778 0.04876 0.04989 0.05107 0.05154 0.05278 0.05418 0.05549 0.05799 0.05881 0.05922 0.05986 0.06144 0.06800 0.07555 0.08201 0.08964 0.09083 0.09140 0.10222 0.10226 0.10623 0.10644 0.11184 0.11940 0.12629 0.12682 0.12861 0.14833 0.15749 0.15932 0.15968 0.15992 0.15992 0.16000 0.16002 0.16012 0.16020 0.16030 0.16043 0.16079 0.16109 0.16168 0.16370 0.16965 0.19841 0.22298 0.23603 0.24936 0.25011 0.25072 0.25306 0.25832 0.25952 0.26210 0.26543 0.28027 0.28900 0.29972 0.30425 0.31084 0.32053 0.32259 0.33602 0.33636 0.33688 0.33744 0.33748 0.33764 0.33774 0.33783 0.33794 0.33804 0.33813 0.33834 0.33853 0.33874 0.33925 0.34001 0.34016 0.34141 0.34203 0.34217 0.34312 0.34481 0.34704 0.35097 0.37921 0.41016 0.42570 0.43298 0.56055 0.56612 1.01061 1.02584 1.48198 -3.69466212e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.76859 2.28459 2.53181 2.77112 2.05941 4.39827 2.28435 2.52898 2.68477 2.68547 2.07694 2.06870 2.07747 2.07736 2.07660 2.06891 2.83531 2.83503 2.83019 3.07849 2.07858 2.86848 2.07578 2.07132 2.07643 2.87270 2.07085 2.08100 2.86595 2.07741 2.07735 2.07297 2.07690 2.07584 2.07754 2.07714 2.07650 2.07488 2.32306 2.31608 2.32270 2.21196 1.91893 2.15229 2.16436 2.06021 1.61796 2.05862 1.46831 1.62904 2.21113 1.91765 2.15429 2.03573 2.03484 1.93297 1.85390 1.93062 1.92229 1.90219 1.92171 1.93044 1.93348 1.85366 1.90187 1.92151 1.92273 1.89200 1.89975 1.92024 1.94959 1.86598 1.93571 1.88072 2.03032 1.85048 1.90480 1.87793 1.91364 1.86026 1.84533 2.04003 1.85639 1.92277 1.92873 1.85980 1.88488 2.01737 1.87363 1.89749 1.92474 1.96221 1.88133 1.96004 1.86823 1.89933 1.88904 1.88278 1.97396 1.96363 1.87197 1.87187 1.89469 1.97025 1.88689 1.94637 1.87202 1.89512 1.89019 1.86858 1.89167 1.87368 1.95294 1.94461 1.92882 3.09683 3.18068 -0.09004 3.05209 -1.56900 3.04687 -0.09418 1.56791 3.13054 -0.01554 0.04539 -3.08052 -3.09675 0.06053 1.60397 -1.52194 -1.54068 2.72174 0.51438 2.58037 0.55960 -1.64775 0.52308 -1.49769 2.57814 3.09739 -0.02913 1.05583 -3.14025 -1.05513 -1.09128 1.01949 3.10726 -1.10784 3.03108 0.89890 1.01613 -1.12813 3.02287 3.14051 0.99625 -1.13594 -3.02284 -1.05220 1.10201 1.16725 3.13789 -0.99109 -0.95332 1.01733 -3.11165 1.11566 -0.89269 -3.05738 -3.07899 1.19585 -0.96884 -0.99927 -3.00762 1.11088 0.75368 2.86323 -1.33622 -1.29738 0.81217 2.89591 2.85650 -1.31714 0.76660 1.10862 -3.11967 -1.04043 -1.02304 1.03186 3.11110 -3.07593 -1.02103 1.05821 3.12721 -1.08860 1.06609 1.00118 3.06856 -1.05995 -1.04515 1.02222 -3.10628 1.11375 -3.10152 -1.02543 -3.07979 -1.01187 1.06423 -1.02999 1.03793 3.11403 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00032 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00010 0.00000 0.00011 0.00029 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00007 0.00004 0.00068 0.00033 0.00061 0.00061 0.00026 0.00054 -0.00004 -0.00011 -0.00039 -0.00034 -0.00004 0.00000 -0.00043 -0.00039 0.00007 0.00010 0.00007 0.00004 0.00007 0.00004 0.00007 0.00009 0.00006 0.00004 0.00008 -0.00000 -0.00000 0.00000 -0.00014 -0.00016 -0.00015 -0.00006 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00003 -0.00005 -0.00004 0.00005 0.00005 0.00005 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00005 -0.00005 -0.00004 -0.00008 -0.00004 -0.00008 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 -0.00003 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00007 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 0.00004 -0.00019 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00007 -0.00001 -0.00004 0.00002 -0.00015 0.00016 -0.00013 0.00014 0.00013 -0.00015 0.00012 0.00011 0.00013 0.00011 0.00018 0.00009 -0.00010 -0.00019 -0.00002 -0.00011 -0.00008 -0.00001 -0.00008 -0.00005 0.00002 -0.00005 -0.00009 -0.00002 -0.00009 0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00020 -0.00021 -0.00021 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00004 -0.00007 -0.00008 -0.00006 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00008 -0.00007 -0.00008 0.00006 0.00006 0.00007 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00012 0.00009 0.00013 0.00008 0.00005 0.00009 0.00010 0.00007 0.00011 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00013 -0.00012 -0.00012 -0.00015 -0.00014 -0.00009 -0.00012 -0.00010 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00024 -0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00016 0.00004 -0.00008 0.00032 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00006 0.00001 -0.00003 -0.00002 -0.00022 0.00020 0.00054 0.00047 0.00074 0.00045 0.00038 0.00065 0.00009 0.00001 -0.00021 -0.00026 -0.00014 -0.00018 -0.00045 -0.00050 -0.00001 0.00009 -0.00001 -0.00001 0.00009 -0.00001 -0.00003 0.00007 -0.00003 0.00008 0.00004 0.00001 0.00001 0.00001 -0.00035 -0.00037 -0.00035 -0.00010 -0.00013 -0.00011 -0.00012 -0.00015 -0.00013 -0.00010 -0.00013 -0.00010 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 0.00005 0.00004 0.00007 0.00005 0.00005 0.00007 0.00002 0.00001 0.00004 0.00004 0.00004 0.00006 0.00003 0.00004 0.00005 0.00007 0.00008 0.00009 0.00005 0.00005 0.00000 0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00009 0.00008 0.00009 0.00008 0.00008 0.00008 0.00008 0.00007 0.00008 -0.00013 -0.00015 -0.00014 -0.00013 -0.00015 -0.00014 -0.00010 -0.00012 -0.00011 2.76859 2.28457 2.53183 2.77112 2.05940 4.39802 2.28433 2.52900 2.68476 2.68546 2.07694 2.06870 2.07747 2.07737 2.07660 2.06891 2.83531 2.83504 2.83018 3.07845 2.07857 2.86848 2.07578 2.07132 2.07643 2.87269 2.07085 2.08100 2.86594 2.07740 2.07735 2.07297 2.07690 2.07584 2.07754 2.07714 2.07650 2.07488 2.32307 2.31607 2.32270 2.21199 1.91890 2.15228 2.16436 2.06018 1.61781 2.05865 1.46823 1.62936 2.21114 1.91765 2.15429 2.03572 2.03484 1.93297 1.85390 1.93063 1.92229 1.90218 1.92171 1.93045 1.93348 1.85367 1.90185 1.92151 1.92273 1.89201 1.89976 1.92025 1.94956 1.86597 1.93572 1.88073 2.03032 1.85046 1.90482 1.87793 1.91363 1.86027 1.84531 2.04004 1.85640 1.92276 1.92873 1.85981 1.88488 2.01733 1.87364 1.89753 1.92474 1.96221 1.88133 1.96004 1.86823 1.89937 1.88901 1.88277 1.97398 1.96363 1.87196 1.87187 1.89469 1.97023 1.88689 1.94638 1.87201 1.89513 1.89020 1.86857 1.89167 1.87374 1.95295 1.94458 1.92880 3.09661 3.18088 -0.08950 3.05256 -1.56826 3.04732 -0.09380 1.56856 3.13063 -0.01554 0.04518 -3.08078 -3.09688 0.06035 1.60352 -1.52244 -1.54068 2.72183 0.51438 2.58036 0.55969 -1.64776 0.52305 -1.49762 2.57811 3.09747 -0.02909 1.05583 -3.14025 -1.05512 -1.09163 1.01913 3.10691 -1.10795 3.03095 0.89879 1.01601 -1.12828 3.02274 3.14041 0.99612 -1.13604 -3.02290 -1.05225 1.10195 1.16718 3.13783 -0.99115 -0.95336 1.01729 -3.11170 1.11571 -0.89264 -3.05731 -3.07894 1.19589 -0.96877 -0.99925 -3.00760 1.11092 0.75372 2.86327 -1.33616 -1.29734 0.81221 2.89596 2.85657 -1.31706 0.76669 1.10866 -3.11962 -1.04043 -1.02301 1.03189 3.11109 -3.07592 -1.02102 1.05818 3.12730 -1.08852 1.06617 1.00126 3.06864 -1.05986 -1.04507 1.02230 -3.10620 1.11362 -3.10167 -1.02556 -3.07991 -1.01202 1.06409 -1.03009 1.03781 3.11392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.001514 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.778191e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 16 17 17 17 19 19 19 22 22 22 25 25 25 29 29 29 33 33 33 37 37 37 2 4 7 3 41 42 5 6 8 12 9 10 11 13 14 15 17 19 22 37 18 25 40 20 21 29 23 24 33 26 27 28 30 31 32 34 35 36 38 39 42 1.4651 1.209 1.3398 1.4664 1.0898 2.3275 1.2088 1.3383 1.4207 1.4211 1.0991 1.0947 1.0993 1.0993 1.0989 1.0948 1.5004 1.5002 1.4977 1.6291 1.0999 1.5179 1.0985 1.0961 1.0988 1.5202 1.0958 1.1012 1.5166 1.0993 1.0993 1.097 1.099 1.0985 1.0994 1.0992 1.0988 1.098 1.2293 1.2256 1.2291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 4 1 1 1 3 3 41 2 2 5 3 1 6 6 6 9 9 10 7 7 7 13 13 14 17 17 17 19 19 22 16 16 16 18 18 25 16 16 16 20 20 21 16 16 16 23 23 24 17 17 17 26 26 27 19 19 19 30 30 31 22 22 22 34 34 35 16 16 16 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 4 7 7 3 41 42 41 42 42 5 6 6 8 12 9 10 11 10 11 11 13 14 15 14 15 15 19 22 37 22 37 37 18 25 40 25 40 40 20 21 29 21 29 29 23 24 33 24 33 33 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 42 39 42 42 126.736 109.9465 123.3169 124.0089 118.0411 92.7025 117.95 84.1278 93.3371 126.6885 109.8734 123.4317 116.6385 116.588 110.751 106.2206 110.6166 110.1391 108.9873 110.1058 110.606 110.7804 106.207 108.969 110.0946 110.1641 108.4038 108.8477 110.0214 111.7033 106.9128 110.9082 107.7575 116.3288 106.0249 109.1368 107.5974 109.6432 106.5853 105.7295 116.8852 106.3634 110.1668 110.5082 106.559 107.9955 115.5869 107.3514 108.7184 110.2794 112.4262 107.792 112.3022 107.0418 108.8237 108.2342 107.8753 113.0999 112.5076 107.256 107.2502 108.5578 112.8871 108.1108 111.5188 107.2589 108.5822 108.3001 107.0618 108.3849 107.354 111.8952 111.4178 110.513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 2 42 37 23 -1 177.4354 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 7 7 7 2 4 1 1 41 41 42 42 1 1 1 3 3 3 41 41 41 2 5 3 3 3 1 1 1 19 19 19 22 22 22 37 37 37 17 17 17 22 22 22 37 37 37 17 17 17 19 19 19 37 37 37 17 17 17 19 19 19 22 22 22 16 16 16 18 18 18 40 40 40 16 16 16 20 20 20 21 21 21 16 16 16 23 23 23 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 2 2 2 2 2 2 7 7 3 3 3 3 3 3 37 37 37 37 37 37 37 37 37 6 6 8 8 8 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 37 37 37 37 37 37 37 37 37 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 3 41 42 3 41 42 12 12 5 6 5 6 5 6 16 38 39 16 38 39 16 38 39 8 8 9 10 11 13 14 15 18 25 40 18 25 40 18 25 40 20 21 29 20 21 29 20 21 29 23 24 33 23 24 33 23 24 33 38 39 42 38 39 42 38 39 42 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 -5.159 174.8721 -89.8971 174.5726 -5.3962 89.8346 179.3668 -0.8906 2.6006 -176.5009 -177.4305 3.468 91.9007 -87.2008 -88.2742 155.9442 29.4721 147.8444 32.0629 -94.4093 29.9704 -85.8112 147.7166 177.4674 -1.6692 60.4944 -179.9233 -60.4546 -62.5258 58.4126 178.0329 -63.4747 173.6683 51.5029 58.2201 -64.6369 173.1977 179.9379 57.0809 -65.0845 -173.1962 -60.2866 63.1403 66.8782 179.7878 -56.7853 -54.6211 58.2884 -178.2846 63.9225 -51.1472 -175.1748 -176.4131 68.5171 -55.5105 -57.2541 -172.3238 63.6486 43.1828 164.0509 -76.5598 -74.3341 46.534 165.9233 163.6655 -75.4664 43.9229 63.519 -178.7441 -59.6123 -58.6157 59.1213 178.2531 -176.238 -58.501 60.6308 179.176 -62.3721 61.0822 57.3634 175.8153 -60.7304 -59.8827 58.5692 -177.9765 63.8129 -177.7041 -58.7526 -176.4588 -57.9758 60.9757 -59.0138 59.4692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0314185871 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5258,2.0046,-.0599;2.6387,.5587,.2426;3.7258,-.2233,-.3945;2.8261,2.5632,-1.0882;4.2987,.0217,-1.4292;3.9517,-1.3455,.309;1.9326,2.6453,.9633;4.8938,-2.2587,-.2333;5.8872,-1.7951,-.3147;4.9331,-3.1065,.4589;4.5794,-2.6013,-1.2295;1.6679,4.0279,.7814;2.6028,4.5913,.6507;1.028,4.1938,-.097;1.1533,4.3637,1.6882;-2.0874,-.6658,-.217;-2.1268,-1.8196,.7458;-3.0171,-1.6951,1.3781;-3.3006,-.7429,-1.1078;-3.1733,.0311,-1.874;-3.2287,-1.7104,-1.6238;-2.0592,.6197,.5617;-1.1185,.6283,1.1237;-2.8762,.5808,1.2981;-.9026,-1.9926,1.6257;-.7468,-1.1427,2.3045;-1.0629,-2.8817,2.2517;.0121,-2.1502,1.0396;-4.6551,-.5986,-.4325;-5.4264,-.6649,-1.2125;-4.8581,-1.3948,.2962;-4.7767,.3736,.0655;-2.1525,1.8895,-.262;-3.1143,1.9894,-.7841;-2.0608,2.7438,.4227;-1.3439,1.957,-1.0017;-.8182,-.7978,-1.1778;-.7091,-1.9175,-1.5338;-.9618,-.0986,-2.1174;-2.275,-2.7194,.1337;2.5559,.35,1.3135;.1539,-.4748,-.592; 0.000000 1.481597 0.000000 2.552597 1.482909 0.000000 1.208095 2.413332 3.009209 0.000000 2.991670 2.416315 1.207853 2.957012 0.000000 3.659601 2.313885 1.343555 4.300795 2.238506 0.000000 1.345087 2.317751 3.645247 2.239134 4.266781 4.520059 0.000000 4.879896 3.639933 2.352210 5.315701 2.642838 1.419680 5.852263 0.000000 5.079541 4.050070 2.673645 5.381729 2.658211 2.082606 6.081824 1.099259 0.000000 5.673477 4.329490 3.240171 6.243288 3.708544 2.021602 6.506947 1.095214 1.796855 0.000000 5.176906 3.989845 2.660995 5.455859 2.645568 2.082812 6.272224 1.099414 1.788018 1.797502 0.000000 2.353202 3.642622 4.867325 2.642436 5.278052 5.857694 1.419472 7.138452 7.274027 7.852770 7.514520 0.000000 2.683590 4.053384 5.053114 2.680841 5.299349 6.097669 2.081794 7.276813 7.246021 8.045079 7.692592 1.099359 0.000000 2.652803 3.990523 5.184391 2.621965 5.466158 6.276701 2.083432 7.523160 7.715329 8.297839 7.750457 1.099392 1.788080 0.000000 3.241136 4.333006 5.656528 3.707904 6.201997 6.506036 2.021372 7.844720 8.021987 8.461843 8.292375 1.095331 1.796986 1.797642 0.000000 5.332702 4.903781 5.832725 5.943720 6.536384 6.099962 5.340135 7.160647 8.054751 7.463353 7.015582 6.093447 7.098465 5.773725 6.279215 0.000000 6.076186 5.349682 6.172558 6.863142 7.029019 6.112530 6.038261 7.102069 8.083832 7.181916 7.034621 6.970910 7.967242 6.842766 7.062607 1.503256 0.000000 6.817594 6.193321 7.125629 7.639258 8.021774 7.058982 6.596243 8.092975 9.064310 8.126656 8.082580 7.420090 8.463509 7.295044 7.361931 2.113792 1.099090 0.000000 6.526356 6.228377 7.081540 6.961763 7.644353 7.413866 6.569265 8.379119 9.281720 8.708284 8.097082 7.142487 8.148350 6.642958 7.330239 1.507033 2.443966 2.677085 0.000000 6.298060 6.207898 7.060536 6.559091 7.485214 7.577985 6.399590 8.544764 9.373281 9.000035 8.212789 6.816380 7.780311 6.175498 7.083848 2.100084 3.373951 3.685123 1.096470 0.000000 7.025785 6.561932 7.217193 7.430414 7.726574 7.444938 7.232164 8.258904 9.209804 8.538271 7.868719 7.917692 8.882077 7.437077 8.189414 2.091092 2.615547 3.009333 1.098813 1.760227 0.000000 4.829767 4.709153 5.923772 5.510480 6.689098 6.329030 4.494297 7.567108 8.351298 7.923851 7.593092 5.055212 6.125004 4.768519 5.060330 1.503263 2.447147 2.634818 2.486989 2.742373 3.402000 0.000000 4.071414 3.859839 5.147593 4.918971 6.019271 5.501544 3.661054 6.806197 7.551296 7.142362 6.959542 4.408902 5.456848 4.337088 4.408322 2.100255 2.674238 3.011232 3.408985 3.683077 4.179846 1.095768 0.000000 5.749208 5.615114 6.862815 6.491584 7.696123 7.163076 5.243945 8.413159 9.221908 8.676776 8.491294 5.726965 6.820754 5.499338 5.540735 2.114718 2.574644 2.281689 2.778665 3.233105 3.729807 1.100601 1.766960 0.000000 5.529253 4.578490 5.350979 6.482508 6.359456 5.071119 5.475986 6.092973 7.064336 6.054519 6.210889 6.600457 7.522316 6.705664 6.680803 2.561224 1.517503 2.149668 3.845028 4.636742 4.006216 3.048563 2.677257 3.259609 0.000000 5.119198 4.313702 5.304128 6.165190 6.383830 5.108719 4.829778 6.285052 7.162091 6.286804 6.556336 5.906408 6.843499 6.115187 5.857578 2.895326 2.189078 2.513508 4.280846 4.972502 4.681205 2.804592 2.160801 2.918548 1.098770 0.000000 6.488329 5.438238 6.082784 7.478338 7.122133 5.592828 6.417183 6.484190 7.487999 6.262261 6.635709 7.573735 8.476195 7.742802 7.597737 3.471958 2.127833 2.447509 4.568158 5.473532 4.591515 4.013537 3.687249 4.023288 1.099145 1.768291 0.000000 4.979007 3.856481 4.422767 5.887463 5.402489 4.086760 5.166324 5.046051 6.039585 5.046546 5.119830 6.401381 7.232631 6.524630 6.644915 2.861948 2.184134 3.081868 4.191163 4.836750 4.217833 3.491597 3.000979 3.983488 1.097741 1.786358 1.777572 0.000000 7.647239 7.415821 8.389335 8.148263 9.030374 8.670866 7.474511 9.694137 10.610575 9.950738 9.482734 7.928273 8.988034 7.441528 7.928381 2.577545 3.044934 2.676477 1.520396 2.161016 2.165558 3.035009 4.053900 2.747797 4.501194 4.802292 5.032051 5.133946 0.000000 8.467140 8.286185 9.199291 8.862265 9.751715 9.525066 8.357422 10.488359 11.405289 10.773785 10.191527 8.736532 9.775858 8.155389 8.774616 3.484217 4.006970 3.684695 2.129874 2.449199 2.468209 4.016986 5.068323 3.789242 5.503010 5.873354 5.996257 6.070889 1.098951 0.000000 8.136646 7.747347 8.690938 8.753793 9.424961 8.809929 7.929767 9.804372 10.770057 9.941007 9.635881 8.498815 9.572064 8.126083 8.440143 2.910577 2.800500 2.156379 2.195939 3.095374 2.537807 3.458717 4.331544 2.972377 4.215591 4.582563 4.520915 4.984208 1.098275 1.769659 0.000000 7.483501 7.419871 8.535836 7.995504 9.204395 8.899413 7.140148 10.026803 10.888814 10.322123 9.902768 7.443076 8.519914 6.950896 7.329374 2.896973 3.506420 3.016357 2.191434 2.539703 3.097243 2.773396 3.816658 2.274664 4.800188 4.853085 5.400820 5.500127 1.099056 1.770254 1.785240 0.000000 4.684033 4.998121 6.247827 5.091409 6.816762 6.931936 4.331328 8.176660 8.843901 8.699705 8.149969 4.500724 5.544851 3.930936 4.566540 2.556507 3.843619 4.035664 2.993826 2.663540 3.996489 1.516430 2.140008 2.161095 4.493982 4.213902 5.501820 4.764332 3.533061 4.259937 4.291700 3.048271 0.000000 5.686378 6.016488 7.199605 5.975726 7.696729 7.889499 5.380952 9.081778 9.775920 9.605921 8.970302 5.429106 6.443088 4.742307 5.473756 2.902797 4.221893 4.273211 2.757726 2.241970 3.795617 2.191053 3.078210 2.525202 5.153174 4.995494 6.095280 5.498825 3.032402 3.546121 3.957426 2.469151 1.098952 0.000000 4.670784 5.185844 6.554108 5.118324 7.161181 7.272234 4.031054 8.591948 9.182360 9.118238 8.682921 3.959881 5.021408 3.451545 3.815263 3.469200 4.575274 4.640148 4.004570 3.724444 5.039043 2.128642 2.419602 2.471771 5.022132 4.513614 5.998949 5.350621 4.316599 5.061654 4.996909 3.622388 1.098665 1.770694 0.000000 3.982945 4.400559 5.551950 4.214713 5.980524 6.377102 3.882109 7.567757 8.175466 8.195912 7.477686 4.066863 5.024630 3.383469 4.389132 2.836794 4.234250 4.669103 3.335996 2.795809 4.169998 2.178150 2.516652 3.087245 4.764124 4.571182 5.837493 4.782763 4.221194 4.856481 5.026776 3.928147 1.097979 1.783968 1.778245 0.000000 4.503970 3.975925 4.646674 4.958333 5.188189 5.026185 4.899612 5.971042 6.833864 6.409886 5.691221 5.771206 6.639968 5.430722 6.224349 1.597337 2.541004 3.488982 2.483932 2.591936 2.615781 2.564274 2.724179 3.502359 3.048684 3.500124 4.020464 2.726828 3.913651 4.610256 4.341632 4.311367 3.136958 3.632551 4.080286 2.809980 0.000000 5.293422 4.527148 4.882287 5.724758 5.371174 5.044420 5.833808 5.761974 6.709109 6.100749 5.341252 6.808715 7.622698 6.513852 7.300973 2.280451 2.686244 3.722284 2.876930 3.159900 2.529719 3.556905 3.702888 4.354089 3.166329 3.915932 3.922333 2.682685 4.303837 4.891350 4.564647 4.934819 4.265453 4.648755 5.232875 3.962016 1.180000 0.000000 4.562890 4.354911 4.995737 4.742578 5.306642 5.620005 5.039554 6.519496 7.282581 7.101749 6.144694 5.687385 6.508736 5.144487 6.234473 2.280451 3.537973 4.357984 2.627619 2.228665 2.825040 2.983007 3.325365 3.974033 4.195471 4.548651 5.181253 3.889060 4.090166 4.590519 4.763102 4.420654 2.968646 3.281859 3.967288 2.369806 1.180000 1.926932 0.000000 6.738045 5.907777 6.520601 7.444413 7.291704 6.378825 6.868151 7.192898 8.226527 7.225751 6.989627 7.841663 8.803749 7.665185 8.021247 2.091760 1.098320 1.774395 2.549475 3.521795 2.239749 3.373336 3.677594 3.550920 2.153566 3.087668 2.445674 2.524939 3.237816 3.995605 2.907488 3.978692 4.627461 4.870311 5.475030 4.901461 2.744961 2.423935 3.696068 0.000000 2.150606 1.094183 2.148104 3.277100 3.266078 2.414905 2.404064 3.829240 4.283642 4.281188 4.389928 3.820870 4.293049 4.370276 4.268273 4.993463 5.191958 5.936733 6.430790 6.563956 6.806939 4.683696 3.689859 5.437061 4.188781 3.757395 4.941598 3.577261 7.479722 8.433725 7.684178 7.438094 5.198164 6.264071 5.276170 4.811561 4.348403 4.889663 4.934207 5.843800 0.000000 3.472305 2.817663 3.586216 4.076316 4.257569 3.999178 3.913813 5.077189 5.889899 5.556210 4.951179 4.945017 5.762562 4.775479 5.441504 2.280451 2.966377 3.927525 3.502976 3.601301 3.746072 2.725214 2.404102 3.724055 2.887561 3.106008 3.919220 2.342943 4.813161 5.617879 5.172523 5.046064 3.319331 4.097554 4.036576 2.885240 1.180000 1.926932 1.926932 3.385855 3.175063 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2262,1.5211,-.0123;2.1485,.0809,.3268;3.1381,-.8493,-.2686;2.6133,2.0097,-1.0471;3.7557,-.7062,-1.2967;3.2066,-1.9722,.4659;1.7015,2.2585,.9828;4.0341,-3.0115,-.0346;5.0797,-2.6801,-.1064;3.9528,-3.839,.6782;3.6962,-3.3375,-1.0288;1.6185,3.6583,.7626;2.6197,4.0948,.638;1.0205,3.881,-.1327;1.135,4.0805,1.6501;-2.6863,-.5451,-.2019;-2.8894,-1.6589,.7871;-3.7676,-1.4057,1.3975;-3.8835,-.4909,-1.1157;-3.6451,.2402,-1.8973;-3.9265,-1.4729,-1.6069;-2.5082,.7464,.5464;-1.5842,.6503,1.1275;-3.3364,.831,1.2663;-1.713,-1.9627,1.6962;-1.4621,-1.122,2.3577;-1.9963,-2.8076,2.3397;-.8156,-2.2506,1.1332;-5.2202,-.158,-.4724;-5.9799,-.1464,-1.2665;-5.5359,-.9027,.2706;-5.2257,.8344,-.0003;-2.4243,1.9957,-.3091;-3.3561,2.2032,-.8534;-2.2366,2.8491,.3569;-1.6008,1.9404,-1.0332;-1.4275,-.8624,-1.1326;-1.4558,-1.9959,-1.4595;-1.4642,-.1756,-2.0914;-3.1403,-2.5483,.1936;2.0209,-.0874,1.4004;-.4327,-.6502,-.5346; 0.5080043 0.2134660 0.1696960 -19.31297 -19.31244 -19.26127 -19.26100 -14.51495 -10.44436 -10.44411 -10.36321 -10.35435 -10.35420 -10.33876 -10.33844 -10.33777 -10.29881 -10.29607 -10.29469 -6.78524 -1.21731 -1.21239 -1.12535 -1.11924 -1.06151 -0.90625 -0.87090 -0.86621 -0.83983 -0.82151 -0.79368 -0.74436 -0.72572 -0.68782 -0.67519 -0.65467 -0.62660 -0.61941 -0.60595 -0.59496 -0.58815 -0.58101 -0.57416 -0.57062 -0.55615 -0.54881 -0.53341 -0.52412 -0.51295 -0.50972 -0.50810 -0.50358 -0.48666 -0.48041 -0.47474 -0.46785 -0.46097 -0.45255 -0.45170 -0.44831 -0.43956 -0.43136 -0.42102 -0.40575 -0.40231 -0.40148 -0.39109 -0.37549 -0.37397 -0.36161 -0.34846 0.06715 0.12053 0.12430 0.14283 0.14587 0.15928 0.16319 0.17327 0.17706 0.18331 0.18656 0.18959 0.19876 0.20400 0.20765 0.21173 0.21492 0.21675 0.21938 0.22393 0.22597 0.22888 0.23106 0.24303 0.24422 0.25474 0.25956 0.26017 0.27463 0.28147 0.29797 0.30232 0.30466 0.31489 0.31690 0.32570 0.33710 0.35056 0.35844 0.37114 0.40873 0.41920 0.43896 0.45740 0.46969 0.48114 0.49171 0.50205 0.51321 0.52155 0.52539 0.53386 0.53877 0.54037 0.54536 0.55160 0.56889 0.57545 0.58441 0.59113 0.60172 0.61414 0.61851 0.62972 0.63851 0.65535 0.66069 0.67214 0.68207 0.70202 0.70557 0.70985 0.71541 0.72480 0.73142 0.73384 0.73454 0.73697 0.73900 0.73986 0.74144 0.74589 0.75591 0.75797 0.76502 0.76706 0.77015 0.77127 0.77922 0.77996 0.78581 0.78947 0.79637 0.79789 0.80265 0.80737 0.81653 0.82538 0.82772 0.83295 0.84225 0.84914 0.85524 0.86851 0.88818 0.90217 0.92591 0.94048 0.94786 0.98401 0.99225 1.00326 1.01343 1.04029 1.07746 1.08309 1.08767 1.09174 1.10274 1.13358 1.13672 1.14586 1.15822 1.16555 1.18228 1.20470 1.22432 1.25310 1.26475 1.27732 1.29600 1.31609 1.31877 1.33353 1.33871 1.35189 1.35652 1.39386 1.41246 1.41357 1.42433 1.44053 1.46750 1.47234 1.50069 1.52225 1.53408 1.56406 1.59694 1.59720 1.60695 1.61434 1.61971 1.62708 1.63060 1.63132 1.64759 1.65384 1.66280 1.66718 1.68332 1.70966 1.72678 1.74858 1.75423 1.76827 1.77360 1.78332 1.79427 1.81622 1.82035 1.82424 1.84426 1.84622 1.85267 1.85510 1.85856 1.86260 1.86478 1.87401 1.88749 1.89158 1.89881 1.90050 1.90777 1.91610 1.92690 1.92844 1.93897 1.93958 1.94224 1.95779 1.97604 1.97800 1.98252 1.99100 1.99321 2.01154 2.01652 2.02083 2.02381 2.02849 2.04226 2.05756 2.06372 2.08138 2.09111 2.11183 2.11658 2.11959 2.12594 2.15843 2.17266 2.18382 2.18667 2.24367 2.25094 2.25616 2.26704 2.29465 2.31758 2.32541 2.36719 2.38180 2.39696 2.39844 2.40452 2.42513 2.45152 2.45342 2.45768 2.47291 2.47928 2.49184 2.51257 2.52402 2.53116 2.57262 2.57769 2.58822 2.62767 2.63252 2.63943 2.65367 2.66669 2.70622 2.70660 2.72270 2.73688 2.74063 2.74443 2.74748 2.76452 2.77088 2.77560 2.78122 2.79058 2.82676 2.83109 2.83486 2.88099 2.88568 2.93719 2.94136 2.94640 2.97684 2.97795 2.98117 2.99555 3.01340 3.02727 3.04847 3.04904 3.05961 3.06117 3.06348 3.06500 3.10783 3.11566 3.12222 3.12722 3.15951 3.20902 3.22281 3.24901 3.26255 3.28098 3.30112 3.31567 3.49594 3.52917 3.67764 3.68915 3.75153 3.75814 -19.31232 -19.31178 -19.25877 -19.25856 -14.51494 -10.44537 -10.44510 -10.35437 -10.35422 -10.35210 -10.33876 -10.33844 -10.33775 -10.29881 -10.29607 -10.29469 -6.78499 -1.21490 -1.21050 -1.12124 -1.11495 -1.06146 -0.88569 -0.87089 -0.86619 -0.83882 -0.82149 -0.78447 -0.74434 -0.72570 -0.68456 -0.67497 -0.65347 -0.62631 -0.61657 -0.59853 -0.58809 -0.58620 -0.57785 -0.57410 -0.56778 -0.55086 -0.54879 -0.53306 -0.51995 -0.51060 -0.50541 -0.50395 -0.49662 -0.48044 -0.47938 -0.47471 -0.46778 -0.46093 -0.45182 -0.45100 -0.44688 -0.43954 -0.43132 -0.42090 -0.40132 -0.39469 -0.39269 -0.38458 -0.36929 -0.36253 -0.35812 -0.08372 0.07894 0.12374 0.14070 0.14452 0.15322 0.15965 0.16341 0.17376 0.17714 0.18444 0.18724 0.19059 0.20002 0.20483 0.20849 0.21177 0.21556 0.21683 0.22019 0.22411 0.22610 0.22962 0.23164 0.24408 0.24512 0.25760 0.25965 0.26031 0.27589 0.28273 0.29833 0.30475 0.30738 0.31529 0.31851 0.32592 0.33985 0.35163 0.35964 0.37219 0.41510 0.43138 0.44215 0.45767 0.47035 0.48149 0.49191 0.50237 0.51475 0.52199 0.52557 0.53450 0.53958 0.54124 0.54597 0.55284 0.57070 0.57712 0.58507 0.59164 0.60207 0.61470 0.61995 0.63047 0.64513 0.65746 0.66088 0.67245 0.68305 0.70431 0.71078 0.71140 0.71739 0.72532 0.73201 0.73414 0.73503 0.73844 0.73973 0.74048 0.74474 0.74741 0.75663 0.75944 0.76605 0.76716 0.77094 0.77270 0.77975 0.78245 0.78757 0.79010 0.79737 0.79796 0.80412 0.80979 0.81706 0.82557 0.82900 0.83420 0.84664 0.85176 0.85603 0.87107 0.89048 0.90326 0.92620 0.94095 0.94872 0.98915 0.99304 1.00356 1.01651 1.04595 1.08078 1.08459 1.08914 1.09502 1.10581 1.13454 1.13864 1.14856 1.16105 1.16674 1.18457 1.20704 1.22474 1.25349 1.26590 1.27898 1.29759 1.31680 1.32025 1.33373 1.34001 1.35368 1.36513 1.39930 1.41268 1.41423 1.43130 1.44068 1.46766 1.47262 1.50081 1.52435 1.53877 1.56433 1.59718 1.59743 1.60779 1.61466 1.62009 1.62781 1.63102 1.63205 1.64826 1.65436 1.66339 1.66749 1.68379 1.71012 1.74170 1.75252 1.75862 1.77312 1.77964 1.78447 1.79460 1.81699 1.82086 1.82439 1.84444 1.84630 1.85288 1.85537 1.85882 1.86270 1.86498 1.87425 1.88774 1.89239 1.90004 1.90278 1.91080 1.91655 1.92732 1.92917 1.93939 1.93965 1.94426 1.95795 1.97663 1.97819 1.98313 1.99111 1.99337 2.01168 2.01722 2.02286 2.02436 2.03293 2.04416 2.05767 2.06401 2.08147 2.09154 2.11204 2.11815 2.12518 2.14343 2.15911 2.18350 2.18558 2.19806 2.24413 2.25196 2.26079 2.26900 2.29477 2.31784 2.32586 2.36775 2.38188 2.39745 2.39881 2.40469 2.43822 2.45206 2.46064 2.46760 2.47302 2.47957 2.50513 2.51332 2.52416 2.53151 2.57325 2.58644 2.58979 2.62793 2.63292 2.64766 2.65372 2.66677 2.71295 2.71370 2.72342 2.73699 2.74089 2.74495 2.74802 2.77078 2.77479 2.77819 2.78169 2.79213 2.82819 2.83427 2.84071 2.88214 2.88752 2.93724 2.94148 2.94942 2.97761 2.98059 2.98324 3.00089 3.01342 3.02732 3.04850 3.04910 3.06050 3.06347 3.06526 3.06597 3.10954 3.11572 3.12418 3.12750 3.15955 3.20917 3.22451 3.25291 3.26285 3.28103 3.30673 3.31979 3.49735 3.53081 3.67921 3.69081 3.75368 3.76122 2-A. -6.6272 0.4329 7.4682 9.9940 -86.2733 -88.8672 -114.9838 -8.3639 9.6438 1.5526 10.4348 7.8409 -18.2757 -8.3639 9.6438 1.5526 -71.4009 25.5707 28.5995 44.2558 -49.6314 44.1657 -11.0993 3.9131 26.8698 18.4639 -5281.7577 -1904.7250 -675.8460 -151.0745 198.4543 -76.8511 43.3906 -8.8467 -11.0616 -1136.0106 -1106.1901 -477.1134 16.3376 8.9831 -11.5901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2564,1.9063,-.0891;2.5079,.494,.2663;3.6425,-.2487,-.3235;2.6169,2.4765,-1.0907;4.2812,.0596,-1.3007;3.8966,-1.3391,.4123;1.5407,2.4941,.8801;4.9483,-2.1792,-.0398;5.9055,-1.6389,-.0489;4.9968,-3.0157,.6649;4.7393,-2.5504,-1.0535;1.1756,3.8494,.6666;2.067,4.489,.5971;.5899,3.9525,-.2581;.5702,4.143,1.5304;-2.0131,-.6429,-.2602;-2.0785,-1.8052,.6874;-2.8853,-1.6068,1.4082;-3.3085,-.5773,-1.0208;-3.1819,.1999,-1.783;-3.3843,-1.5328,-1.5576;-1.7718,.6089,.528;-.7854,.4925,.9922;-2.513,.6467,1.3414;-.7985,-2.1211,1.4394;-.4883,-1.3054,2.1071;-.9859,-3.0029,2.0688;.0302,-2.3554,.7598;-4.5679,-.3216,-.2085;-5.4177,-.2915,-.9049;-4.7748,-1.1135,.5242;-4.5418,.6438,.3166;-1.7934,1.8988,-.2695;-2.7818,2.1209,-.6958;-1.5358,2.7238,.4095;-1.056,1.8825,-1.0827;-.839,-.8749,-1.3392;-.8813,-2.0269,-1.7277;-.9962,-.1175,-2.2755;-2.377,-2.6718,.0823;2.2883,.2381,1.3072;.2184,-.6452,-.7884; 0.000000 1.477836 0.000000 2.572974 1.478829 0.000000 1.207540 2.404869 3.011175 0.000000 2.996302 2.406022 1.207450 2.941987 0.000000 3.670734 2.304416 1.339750 4.295976 2.244711 0.000000 1.340630 2.304889 3.659168 2.245569 4.265353 4.523599 0.000000 4.892798 3.632535 2.347797 5.311753 2.654604 1.419902 5.856421 0.000000 5.087746 4.023947 2.670001 5.369912 2.662711 2.082810 6.082421 1.099221 0.000000 5.683677 4.321094 3.235319 6.237801 3.719323 2.021179 6.507616 1.094917 1.797486 0.000000 5.191986 3.998717 2.652087 5.456706 2.661428 2.079849 6.278307 1.099492 1.788863 1.798808 0.000000 2.348420 3.632320 4.884736 2.655231 5.279924 5.864256 1.419765 7.146751 7.280427 7.856930 7.524383 0.000000 2.679054 4.032810 5.076996 2.683518 5.303203 6.111366 2.082479 7.291927 7.259604 8.056610 7.708374 1.099303 0.000000 2.644411 3.989323 5.193562 2.642097 5.465122 6.275756 2.079994 7.526002 7.717672 8.296307 7.754888 1.099399 1.789133 0.000000 3.235633 4.320609 5.671286 3.719734 6.201691 6.509156 2.020801 7.848785 8.024290 8.461151 8.298188 1.094945 1.797512 1.798718 0.000000 4.975587 4.691424 5.669703 5.644231 6.418326 5.988483 4.875503 7.132315 7.983794 7.458242 7.061409 5.586385 6.612005 5.281407 5.725827 0.000000 5.759347 5.147732 6.014543 6.598629 6.919287 5.999573 5.623172 7.074206 8.019593 7.178142 7.075930 6.524183 7.537306 6.416082 6.565710 1.501147 0.000000 6.404767 5.899493 6.888789 7.293279 7.840540 6.859865 6.056868 7.986826 8.910780 8.041462 8.067530 6.841881 7.895695 6.764563 6.709424 2.115037 1.099895 0.000000 6.164745 6.052642 6.993573 6.666375 7.621494 7.385596 6.046593 8.467696 9.325670 8.818442 8.286186 6.523049 7.561799 6.024799 6.620788 1.503565 2.436966 2.671886 0.000000 5.946109 6.054741 6.993126 6.268061 7.480009 7.569204 5.887125 8.648591 9.432309 9.122685 8.416772 6.189298 7.184178 5.534806 6.372252 2.096417 3.367610 3.679030 1.095826 0.000000 6.767646 6.492476 7.248948 7.232346 7.833360 7.545111 6.812747 8.494251 9.412044 8.796623 8.202570 7.396482 8.403657 6.897221 7.575567 2.086889 2.611348 3.008301 1.098565 1.758990 0.000000 4.276740 4.289215 5.547542 5.036740 6.347039 5.994906 3.827572 7.297615 8.020329 7.679218 7.407901 4.382601 5.458581 4.168347 4.356585 1.498860 2.438785 2.631342 2.483448 2.737965 3.396600 0.000000 3.524310 3.372332 4.678322 4.455378 5.578110 5.060837 3.070777 6.409190 7.098877 6.771120 6.630708 3.901362 4.925897 3.927655 3.931156 2.089251 2.654162 2.998274 3.400401 3.678386 4.166218 1.096362 0.000000 5.136164 5.136957 6.439239 5.964813 7.313459 6.774185 4.478587 8.097153 8.833299 8.382584 8.279674 4.931364 6.024391 4.807751 4.665415 2.116186 2.574616 2.285049 2.776949 3.226303 3.730123 1.101098 1.769270 0.000000 5.281010 4.375800 5.131908 6.261350 6.169897 4.869367 5.204323 5.934417 6.884135 5.914894 6.088226 6.335752 7.253578 6.457403 6.412597 2.559139 1.517754 2.149453 3.838734 4.631529 4.001726 3.038238 2.651601 3.257273 0.000000 4.761546 3.950193 4.907987 5.845625 6.018733 4.701192 4.478725 5.910120 6.755760 5.923812 6.234381 5.605032 6.510407 5.865379 5.580238 2.892787 2.189499 2.514919 4.274023 4.965261 4.676297 2.793824 2.136281 2.914846 1.098799 0.000000 6.266544 5.261588 5.893294 7.279182 6.962423 5.417668 6.165535 6.351335 7.337335 6.145228 6.536945 7.320709 8.222827 7.501693 7.333210 3.471227 2.129886 2.448129 4.563311 5.469589 4.589530 4.004610 3.662917 4.022538 1.099470 1.769301 0.000000 4.882430 3.808069 4.319714 5.784625 5.305529 4.012763 5.080669 4.985737 5.973763 5.011173 5.049900 6.310293 7.142839 6.413926 6.566168 2.854538 2.180516 3.079142 4.180788 4.828317 4.207782 3.476767 2.971426 3.977271 1.097078 1.785061 1.779156 0.000000 7.179715 7.138404 8.211480 7.760696 8.924365 8.547956 6.813759 9.697193 10.557042 9.975145 9.607547 7.151955 8.234809 6.698718 7.025429 2.575360 3.033257 2.663862 1.520330 2.161426 2.165175 3.037478 4.051098 2.749983 4.490154 4.792934 5.020534 5.120161 0.000000 8.024162 8.050040 9.078892 8.500041 9.713297 9.465080 7.704826 10.571847 11.435092 10.878713 10.406189 7.942801 9.007191 7.383824 7.839062 3.482791 3.997092 3.673272 2.131628 2.451739 2.470124 4.019507 5.066714 3.789922 5.493580 5.865005 5.986232 6.058884 1.099126 0.000000 7.676798 7.462458 8.503961 8.374555 9.312241 8.675053 7.281946 9.797544 10.708532 9.956019 9.750492 7.749723 8.843277 7.419994 7.563933 2.909226 2.788393 2.143578 2.196533 3.095983 2.538311 3.461909 4.325925 2.980296 4.202810 4.573425 4.506826 4.968504 1.098502 1.769507 0.000000 6.926377 7.051489 8.257695 7.522421 8.989050 8.668800 6.382644 9.907476 10.700004 10.222451 9.910576 6.564127 7.651213 6.132908 6.312798 2.895251 3.493300 3.000106 2.191111 2.540575 3.096772 2.778317 3.819714 2.273011 4.787229 4.841088 5.386386 5.485885 1.099234 1.770274 1.784762 0.000000 4.053843 4.556473 5.844965 4.523160 6.430145 6.582158 3.576614 7.882411 8.475612 8.433970 7.942669 3.673750 4.728971 3.146137 3.723357 2.551115 3.836222 4.036797 2.998454 2.665451 3.995706 1.516647 2.141419 2.163456 4.479895 4.197418 5.490545 4.741574 3.554045 4.282079 4.311880 3.077714 0.000000 5.079140 5.617210 6.857496 5.424799 7.382473 7.602661 4.615897 8.869878 9.488032 9.420331 8.860928 4.528239 5.548907 3.861961 4.503466 2.901534 4.221659 4.281699 2.768261 2.243282 3.802014 2.191781 3.080054 2.528979 5.146545 4.985562 6.092743 5.482970 3.064834 3.579273 3.990192 2.510874 1.099078 0.000000 3.911230 4.619910 6.015623 4.422268 6.622686 6.783662 3.120714 8.141495 8.637998 8.699519 8.326715 2.946999 4.016368 2.544378 2.775989 3.465651 4.569898 4.644633 4.010658 3.726472 5.040329 2.131299 2.425173 2.477437 5.007734 4.495976 5.987560 5.326616 4.341622 5.088082 5.022865 3.656693 1.099124 1.771333 0.000000 3.458296 4.055731 5.214814 3.720628 5.644120 6.094423 3.312027 7.323650 7.869599 7.980153 7.296364 3.450940 4.401008 2.770199 3.818810 2.823137 4.216452 4.661137 3.335874 2.800187 4.160624 2.174622 2.512138 3.086526 4.738813 4.545352 5.814152 4.747015 4.237401 4.876693 5.038625 3.955208 1.097905 1.784656 1.778956 0.000000 4.345030 3.956431 4.637608 4.820475 5.204923 5.070388 4.683869 6.073020 6.909131 6.531137 5.831481 5.513742 6.400465 5.149254 5.949857 1.611440 2.551323 3.503035 2.507650 2.615622 2.637995 2.560985 2.703385 3.507666 3.045545 3.490759 4.020521 2.711649 3.935646 4.636094 4.361182 4.331206 3.122267 3.628159 4.061316 2.777819 0.000000 5.291476 4.670938 5.059466 5.737894 5.584547 5.280216 5.753772 6.070892 7.002076 6.422960 5.685053 6.670403 7.520229 6.330658 7.126722 2.313027 2.704707 3.745182 2.914123 3.202240 2.556945 3.581739 3.708686 4.385240 3.169607 3.921824 3.921393 2.669554 4.336689 4.926175 4.589641 4.971034 4.285886 4.677685 5.250210 3.966057 1.216417 0.000000 4.410819 4.371896 5.034377 4.602940 5.369594 5.714540 4.818112 6.677219 7.409807 7.277481 6.348888 5.395291 6.233380 4.811523 5.923777 2.317698 3.577592 4.399609 2.670647 2.262921 2.867350 2.998220 3.330877 3.995913 4.225443 4.569097 5.215285 3.908302 4.131745 4.632331 4.807128 4.457618 2.953804 3.270233 3.946307 2.329437 1.214549 1.989730 0.000000 6.515887 5.823968 6.501560 7.267729 7.328372 6.422060 6.532338 7.342820 8.347661 7.404765 7.207389 7.449088 8.443428 7.266357 7.564757 2.089573 1.098304 1.775017 2.543903 3.517601 2.236257 3.365742 3.657042 3.552008 2.153286 3.087712 2.447685 2.520699 3.226129 3.985715 2.893637 3.966684 4.621080 4.872291 5.470581 4.883030 2.759506 2.434980 3.740379 0.000000 2.175712 1.094189 2.174896 3.296717 3.287077 2.423881 2.414739 3.838396 4.294868 4.282018 4.399560 3.832774 4.315489 4.373974 4.272017 4.662133 4.860924 5.493657 6.116266 6.282843 6.597076 4.150794 3.100254 4.818767 3.887414 3.275988 4.669546 3.482046 7.043978 8.034675 7.233780 6.913522 4.680204 5.767408 4.648479 4.427230 4.245296 4.938361 4.873462 5.633228 0.000000 3.339507 2.766209 3.478144 3.948270 4.155149 3.930913 3.793089 5.028394 5.820360 5.528499 4.913082 4.820243 5.629995 4.643069 5.331790 2.293243 2.966473 3.922131 3.535205 3.642198 3.789326 2.695728 2.339381 3.696773 2.859356 3.052810 3.895289 2.314554 4.832154 5.648389 5.184092 5.053983 3.284575 4.081813 3.982751 2.846037 1.214198 2.000173 1.991286 3.406119 3.075132 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8934,1.5761,.0069;2.0406,.1441,.341;3.1297,-.6661,-.2457;2.3078,2.1363,-.9793;3.8031,-.387,-1.2083;3.2962,-1.7836,.4743;1.2055,2.1963,.9762;4.2937,-2.6874,.0223;5.2862,-2.2151,.0362;4.2732,-3.5368,.7129;4.0749,-3.0263,-1.0005;.9388,3.5772,.7814;1.8734,4.1541,.7357;.3758,3.7361,-.1494;.3422,3.898,1.6417;-2.5399,-.6658,-.2688;-2.7004,-1.8363,.6572;-3.5023,-1.5941,1.3699;-3.8158,-.4975,-1.0463;-3.624,.2814,-1.7928;-3.9497,-1.4364,-1.6007;-2.2242,.5529,.5446;-1.2555,.3602,1.0205;-2.9733,.6288,1.348;-1.457,-2.2531,1.4215;-1.1011,-1.4722,2.1077;-1.7148,-3.13,2.0326;-.6363,-2.5333,.7496;-5.0666,-.1681,-.2473;-5.9016,-.0673,-.955;-5.3393,-.9556,.4683;-4.9816,.7843,.2949;-2.144,1.8541,-.2304;-3.1079,2.1516,-.6666;-1.84,2.6478,.4665;-1.3972,1.7999,-1.0334;-1.3684,-.9614,-1.3351;-1.4848,-2.101,-1.7444;-1.4583,-.1794,-2.2601;-3.0491,-2.6699,.0328;1.788,-.1131,1.3741;-.3061,-.8151,-.7656; 0.5351681 0.2305574 0.1811596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.273,1.8981,.129;2.4788,.4795,.4543;3.5361,-.3381,-.1576;2.7319,2.4877,-.8191;4.2128,-.0309,-1.1093;3.5415,-1.551,.3994;1.4362,2.4503,1.0119;4.4529,-2.4968,-.1443;5.4891,-2.1486,-.0284;4.3032,-3.4245,.417;4.2487,-2.6623,-1.2117;1.1473,3.8305,.8304;2.0578,4.4352,.9469;.7247,4.0103,-.1681;.4191,4.0956,1.6037;-1.8784,-.5632,-.311;-1.7352,-1.6527,.7117;-2.5263,-1.5139,1.4634;-3.2023,-.7264,-.9957;-3.2169,-.0018,-1.8178;-3.1769,-1.7221,-1.4596;-1.7815,.7615,.3795;-.7625,.8346,.777;-2.4698,.7445,1.2392;-.3919,-1.7447,1.4155;-.1627,-.8488,2.0089;-.4323,-2.5949,2.1115;.4284,-1.9155,.7085;-4.446,-.5687,-.1365;-5.324,-.7002,-.7845;-4.5163,-1.3192,.6626;-4.5209,.4311,.315;-2.0653,1.972,-.4878;-3.0992,1.996,-.8603;-1.9198,2.8725,.1243;-1.3814,2.0208,-1.3453;-.7193,-.7148,-1.4467;-.6795,-1.9158,-1.7805;-1.0104,-.0016,-2.4225;-1.9397,-2.5936,.183;2.0474,.1113,1.387;.3443,-.3455,-.9211; 0.000000 1.469904 0.000000 2.584216 1.469990 0.000000 1.207022 2.391311 3.011570 0.000000 3.002844 2.390024 1.207487 2.936111 0.000000 3.684890 2.292434 1.334693 4.295494 2.244479 0.000000 1.335942 2.298222 3.681370 2.243334 4.285467 4.562616 0.000000 4.913377 3.621265 2.345292 5.316206 2.658825 1.421543 5.908494 0.000000 5.171383 4.025122 2.666187 5.451811 2.698461 2.081659 6.217504 1.099203 0.000000 5.703875 4.309383 3.231726 6.241029 3.722086 2.022469 6.564000 1.094556 1.797943 0.000000 5.147601 3.972273 2.649632 5.383058 2.633627 2.081056 6.244414 1.099308 1.789561 1.798974 0.000000 2.343837 3.625405 4.905118 2.652358 5.298168 5.905799 1.421758 7.204955 7.438960 7.922448 7.479668 0.000000 2.674358 4.008406 5.117623 2.714044 5.368278 6.191567 2.080949 7.414792 7.488058 8.191262 7.735248 1.099187 0.000000 2.635695 3.991322 5.178103 2.602069 5.420702 6.259734 2.081382 7.499453 7.787826 8.271849 7.617821 1.099027 1.789047 0.000000 3.231204 4.317315 5.698717 3.715354 6.227372 6.563763 2.022787 7.923727 8.207154 8.546642 8.261998 1.094699 1.797699 1.799937 0.000000 4.846280 4.545146 5.421362 5.551664 6.166341 5.554805 4.670972 6.622123 7.541447 6.850491 6.539043 5.455488 6.485360 5.264418 5.536159 0.000000 5.386441 4.729713 5.501820 6.280166 6.428420 5.286872 5.194464 6.303788 7.278982 6.299843 6.365936 6.195818 7.176640 6.236580 6.203193 1.501082 0.000000 6.037898 5.481129 6.384547 6.990750 7.364322 6.160443 5.623181 7.229095 8.177669 7.168466 7.373929 6.516011 7.528078 6.614223 6.337323 2.114677 1.100091 0.000000 6.175164 5.985987 6.801431 6.751000 7.448537 6.935823 5.969743 7.903317 8.859971 8.099914 7.701447 6.558886 7.621300 6.208312 6.566832 1.499422 2.434305 2.669199 0.000000 6.126872 6.150972 6.962131 6.525506 7.463398 7.279491 5.972515 8.237158 9.143490 8.559184 7.948566 6.383213 7.426466 5.861323 6.458775 2.092133 3.364334 3.678231 1.095857 0.000000 6.732820 6.363693 6.976686 7.283226 7.588793 6.972916 6.693088 7.781009 8.793680 7.897540 7.488950 7.400917 8.432359 7.053437 7.494014 2.085261 2.607235 3.001760 1.098760 1.757582 0.000000 4.218276 4.270240 5.456552 4.978613 6.227004 5.803587 3.688571 7.053929 7.841906 7.385559 7.114542 4.266131 5.343963 4.139564 4.178243 1.496954 2.437345 2.628102 2.474620 2.733307 3.390781 0.000000 3.281133 3.276654 4.552694 4.182239 5.390857 4.935399 2.738631 6.256810 6.973571 6.628034 6.426165 3.553255 4.576805 3.631859 3.565628 2.093525 2.671515 3.016190 3.395880 3.668299 4.167520 1.096186 0.000000 5.005801 5.017443 6.260481 5.859394 7.125559 6.489194 4.268304 7.768097 8.562711 7.995577 7.921527 4.772197 5.848555 4.780294 4.439462 2.112493 2.562091 2.270181 2.773952 3.234208 3.723876 1.101427 1.770996 0.000000 4.693291 3.756558 4.458930 5.715247 5.524012 4.067096 4.593763 5.144964 6.069087 5.085522 5.410989 5.813256 6.664164 6.072434 5.899311 2.566359 1.519286 2.147356 3.840503 4.633763 4.002831 3.047112 2.682843 3.247236 0.000000 4.124603 3.340435 4.316886 5.244793 5.434792 4.099305 3.799256 5.353106 6.146756 5.395597 5.755086 5.000035 5.829096 5.397907 4.994933 2.899474 2.191304 2.515254 4.275763 4.968753 4.677429 2.805029 2.170479 2.907494 1.098782 0.000000 5.606837 4.546731 5.098034 6.665810 6.206807 4.451029 5.491321 5.381753 6.311970 5.097473 5.741013 6.739597 7.548439 7.082674 6.763553 3.476697 2.131865 2.444058 4.562844 5.469645 4.587737 4.010662 3.694785 4.007971 1.099538 1.769816 0.000000 4.275756 3.163013 3.591062 5.198781 4.601895 3.149508 4.490856 4.154700 5.119320 4.168415 4.340387 5.792074 6.560699 5.997623 6.077383 2.861753 2.179528 3.075957 4.183419 4.830351 4.211452 3.486841 2.997695 3.969479 1.096333 1.782795 1.780686 0.000000 7.162481 7.028550 7.985438 7.831284 8.729849 8.065478 6.710693 9.105403 10.060488 9.220096 9.007595 7.181395 8.277164 6.906870 6.960833 2.573490 3.040217 2.671770 1.519828 2.158453 2.166029 3.022455 4.046189 2.742661 4.497468 4.798717 5.026813 5.127183 0.000000 8.080846 7.988080 8.889574 8.663709 9.565726 8.984534 7.671536 9.961193 10.935790 10.077091 9.781009 8.062994 9.157491 7.691260 7.854044 3.480620 4.003156 3.680001 2.132275 2.448511 2.471858 4.005067 5.059709 3.785320 5.500574 5.870600 5.992126 6.065998 1.099129 0.000000 7.531981 7.225629 8.153262 8.320047 8.999772 8.065378 7.054302 9.082079 10.063417 9.070583 9.063179 7.656587 8.741381 7.520771 7.386736 2.911615 2.801441 2.153894 2.197257 3.094546 2.541667 3.447963 4.329262 2.962978 4.214061 4.581203 4.517267 4.980747 1.098508 1.769110 0.000000 6.952968 7.001197 8.107352 7.623477 8.861064 8.302824 6.328466 9.450488 10.342684 9.630130 9.423606 6.629426 7.727244 6.368704 6.284334 2.891839 3.501351 3.013344 2.189993 2.537009 3.097012 2.759982 3.808053 2.271393 4.795135 4.847774 5.394498 5.491519 1.099521 1.770193 1.784485 0.000000 4.382606 4.874845 6.068076 4.836172 6.619122 6.680948 3.839067 7.910470 8.617380 8.396351 7.865607 3.938565 5.012515 3.470050 3.880236 2.548265 3.832276 4.021368 2.971899 2.644072 3.978247 1.515988 2.142609 2.157065 4.498516 4.220217 5.502733 4.771040 3.499475 4.224626 4.261780 3.008076 0.000000 5.463457 5.928082 7.068878 5.851896 7.591816 7.633283 4.927637 8.816596 9.572262 9.263295 8.707173 4.925098 5.984153 4.377122 4.781045 2.888208 4.200582 4.248252 2.727694 2.218548 3.766877 2.190378 3.080577 2.524001 5.147975 4.994835 6.084486 5.495951 2.985896 3.496383 3.913838 2.418972 1.099226 0.000000 4.304621 5.018286 6.336766 4.761979 6.896429 7.033405 3.497024 8.337435 8.951327 8.857945 8.394602 3.289932 4.352033 2.893794 3.025797 3.463385 4.566860 4.626147 3.981313 3.703455 5.019833 2.130871 2.432762 2.464504 5.031874 4.526235 6.004502 5.364732 4.276797 5.017734 4.959964 3.572376 1.098450 1.768783 0.000000 3.942507 4.529356 5.581801 4.172978 5.963223 6.327421 3.698595 7.475945 8.143763 8.066640 7.324405 3.795127 4.786592 3.127291 4.030283 2.827332 4.224986 4.657613 3.314322 2.771839 4.152790 2.172725 2.508827 3.081067 4.772778 4.579286 5.844194 4.794547 4.190257 4.823041 5.001437 3.890963 1.097917 1.785108 1.781853 0.000000 4.273634 3.907409 4.462249 4.749749 4.990678 4.718214 4.550653 5.623477 6.527705 6.003408 5.341236 5.415621 6.321682 5.103600 5.808655 1.629873 2.563234 3.517440 2.523697 2.623708 2.656031 2.577300 2.710616 3.522437 3.059373 3.502666 4.034578 2.720985 3.953022 4.652070 4.385371 4.343765 3.154415 3.654623 4.096071 2.816374 0.000000 5.187409 4.550431 4.784726 5.652625 5.285602 4.764620 5.597861 5.418152 6.416774 5.650838 5.016742 6.570672 7.434124 6.300041 6.985422 2.329466 2.719255 3.754293 2.897470 3.178497 2.525348 3.612127 3.756646 4.404587 3.213396 3.970477 3.958473 2.724401 4.324810 4.903147 4.587520 4.965348 4.325135 4.690834 5.300389 4.022266 1.247160 0.000000 4.571658 4.547757 5.090524 4.772021 5.385823 5.575267 4.877796 6.423712 7.251499 6.929130 6.016927 5.470141 6.360204 4.918232 5.919549 2.351065 3.615844 4.436791 2.713942 2.287813 2.929274 3.004674 3.316302 4.011789 4.260379 4.590585 5.255137 3.941615 4.165429 4.666661 4.852314 4.472602 2.958276 3.285426 3.946370 2.321246 1.243213 2.045915 0.000000 6.158398 5.388962 5.931905 6.974763 6.789012 5.583667 6.125764 6.401737 7.445106 6.302295 6.343963 7.156673 8.122039 7.129832 7.233813 2.090521 1.098488 1.774636 2.543665 3.514457 2.233432 3.364555 3.673059 3.541097 2.153016 3.088079 2.447756 2.518757 3.237883 3.996806 2.914254 3.978514 4.616371 4.847443 5.466437 4.892832 2.770412 2.429529 3.790842 0.000000 2.196904 1.091631 2.191846 3.314019 3.307714 2.443529 2.446459 3.864363 4.353819 4.304787 4.392232 3.866846 4.346245 4.401143 4.309601 4.330131 4.227946 4.854424 5.825690 6.164056 6.225531 4.012215 2.964933 4.563720 3.065204 2.488541 3.741276 2.681274 6.704273 7.727271 6.756666 6.662816 4.887889 5.923688 4.995735 4.782050 4.045575 4.645185 4.886232 4.966195 0.000000 3.139494 2.669907 3.281826 3.706450 3.885824 3.663191 3.570018 4.702358 5.524186 5.190693 4.549317 4.599077 5.411134 4.436766 5.109133 2.315209 2.949382 3.910387 3.567810 3.688354 3.818847 2.726853 2.345490 3.711312 2.821194 3.015789 3.854792 2.264396 4.859255 5.680991 5.203966 5.079420 3.371195 4.164622 4.071178 2.959255 1.242517 2.062162 2.051283 3.389637 2.904553 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8702,1.6411,.0533;2.0252,.2283,.4281;3.0442,-.6508,-.1633;2.341,2.1782,-.9198;3.722,-.4042,-1.1317;3.0093,-1.8421,.4374;1.0643,2.2565,.9231;3.8784,-2.8411,-.0798;4.9282,-2.529,.0138;3.6994,-3.7416,.5162;3.6568,-3.037,-1.1386;.8261,3.6393,.6942;1.7601,4.2124,.7803;.4002,3.7991,-.3062;.1167,3.9598,1.464;-2.3763,-.6733,-.2589;-2.2638,-1.73,.8013;-3.0411,-1.534,1.5547;-3.7126,-.8101,-.9251;-3.7082,-.1156,-1.7728;-3.7298,-1.8221,-1.3527;-2.2218,.6707,.382;-1.1967,.7189,.7673;-2.9012,.711,1.248;-.9176,-1.848,1.4957;-.6483,-.9408,2.054;-.983,-2.6705,2.2226;-.1119,-2.0755,.788;-4.9402,-.574,-.0609;-5.8293,-.6949,-.6956;-5.0306,-1.292,.7656;-4.9723,.4435,.3546;-2.4685,1.8592,-.5261;-3.5046,1.9094,-.8898;-2.2825,2.7749,.0515;-1.7923,1.8508,-1.391;-1.2357,-.9101,-1.3989;-1.2451,-2.1229,-1.6891;-1.5098,-.2218,-2.3973;-2.5095,-2.6808,.3091;1.59,-.0892,1.3775;-.1534,-.5632,-.8968; 0.5284578 0.2512705 0.1924541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9012,1.7581,.1224;2.2005,.3707,.4831;3.32,-.3999,-.0629;2.4531,2.4106,-.7317;4.1353,-.0079,-.865;3.3371,-1.6245,.4678;.8656,2.2093,.8369;4.3743,-2.4967,.0339;5.3595,-2.0832,.2918;4.2159,-3.4452,.5565;4.3237,-2.6499,-1.0532;.4628,3.5538,.5998;1.2692,4.2484,.8744;.2056,3.704,-.4577;-.4139,3.727,1.232;-1.7041,-.4886,-.3346;-1.5514,-1.6255,.6355;-2.2599,-1.4538,1.4589;-3.0964,-.5253,-.8881;-3.1365,.2275,-1.6844;-3.1964,-1.5018,-1.3824;-1.4234,.7995,.3816;-.3682,.7767,.6767;-2.0224,.8064,1.3058;-.1673,-1.8517,1.221;.1795,-.9977,1.8197;-.2261,-2.7179,1.8951;.5808,-2.0651,.4485;-4.2354,-.3085,.0945;-5.1788,-.3505,-.4676;-4.286,-1.0813,.8735;-4.1899,.6759,.5817;-1.6784,2.0687,-.409;-2.736,2.1981,-.678;-1.3986,2.9241,.2206;-1.0762,2.1012,-1.3263;-.686,-.6932,-1.5982;-.783,-1.8788,-1.9561;-1.0272,.0656,-2.5142;-1.8771,-2.5284,.1011;1.5979,-.0902,1.264;.4511,-.4247,-1.1958; 0.000000 1.464464 0.000000 2.589265 1.464638 0.000000 1.208243 2.387629 3.016206 0.000000 3.014156 2.388341 1.209005 2.949022 0.000000 3.690978 2.296279 1.334800 4.301431 2.242068 0.000000 1.336571 2.299503 3.693446 2.240753 4.301552 4.576336 0.000000 4.922190 3.626198 2.348997 5.325325 2.656956 1.422965 5.924759 0.000000 5.171482 4.004661 2.668117 5.448748 2.672780 2.081205 6.238404 1.099109 0.000000 5.711433 4.315999 3.234226 6.249560 3.720505 2.023589 6.578466 1.094452 1.798040 0.000000 5.165358 3.998976 2.655299 5.404695 2.655340 2.082802 6.256393 1.099032 1.789727 1.798743 0.000000 2.349727 3.628416 4.922816 2.653464 5.321504 5.924007 1.423396 7.226959 7.473143 7.941844 7.491598 0.000000 2.677017 4.007161 5.166313 2.712667 5.418141 6.239629 2.078976 7.472963 7.560370 8.244716 7.786638 1.099152 0.000000 2.645401 3.997005 5.166951 2.607503 5.420944 6.249505 2.084676 7.487949 7.785642 8.259676 7.595072 1.098668 1.789396 0.000000 3.235311 4.319825 5.714010 3.715981 6.248370 6.579734 2.024013 7.943390 8.244664 8.563369 8.266273 1.094673 1.797949 1.799850 0.000000 4.272493 4.080749 5.032218 5.083752 5.883052 5.229495 3.905692 6.412143 7.268366 6.676939 6.443704 4.680714 5.721960 4.608699 4.678633 0.000000 4.861279 4.252564 5.071525 5.847625 6.099679 4.891339 4.537432 6.019543 6.934517 6.048017 6.198163 5.557263 6.520384 5.717194 5.504427 1.502371 0.000000 5.423676 4.916844 5.878911 6.476370 6.956206 5.686605 4.855264 6.865204 7.733878 6.834857 7.147334 5.764226 6.731300 6.029499 5.504451 2.111197 1.099734 0.000000 5.586641 5.544340 6.470461 6.280137 7.250166 6.666056 5.113831 7.781273 8.678761 8.005110 7.719985 5.614313 6.704674 5.382912 5.456393 1.498738 2.432900 2.658991 0.000000 5.566419 5.762065 6.686465 6.075871 7.321518 7.068842 5.128474 8.172256 9.023609 8.518622 8.020655 5.407071 6.490350 4.976006 5.306966 2.094360 3.365726 3.670864 1.096518 0.000000 6.235116 6.009371 6.739374 6.902656 7.500192 6.791524 5.932762 7.766078 8.737523 7.904311 7.614335 6.548102 7.622279 6.287252 6.474343 2.086017 2.606404 2.992015 1.099014 1.756481 0.000000 3.469677 3.650573 4.912843 4.343008 5.753671 5.342820 2.726599 6.678312 7.370592 7.060421 6.854620 3.345319 4.403114 3.434280 3.211244 1.500327 2.441662 2.633925 2.483197 2.744119 3.398723 0.000000 2.533848 2.607808 3.941384 3.551417 4.824314 4.420314 1.897459 5.798332 6.413588 6.233224 6.062020 2.899736 3.843522 3.191431 3.002401 2.099566 2.678116 3.027417 3.403911 3.679582 4.174915 1.095872 0.000000 4.207192 4.324304 5.645355 5.172472 6.579720 5.944430 3.244791 7.310746 7.991913 7.586430 7.601566 3.771289 4.782037 4.058354 3.335008 2.114076 2.566225 2.277777 2.782108 3.243068 3.732605 1.101365 1.770032 0.000000 4.303042 3.330141 3.989693 5.370897 5.124774 3.591621 4.207899 4.738322 5.609130 4.710927 5.096870 5.477434 6.276547 5.815817 5.584155 2.576816 1.519767 2.143322 3.845458 4.645497 4.009467 3.051490 2.691745 3.242597 0.000000 3.665927 2.782640 3.710007 4.826461 4.882135 3.491540 3.423657 4.799224 5.508607 4.886500 5.306342 4.720613 5.440811 5.224320 4.797925 2.906585 2.189165 2.507756 4.276328 4.977495 4.680205 2.804901 2.180630 2.892668 1.099099 0.000000 5.263250 4.173839 4.667070 6.354429 5.829524 3.991083 5.156439 4.967548 5.845658 4.695897 5.421914 6.440970 7.197700 6.852970 6.481620 3.482225 2.129833 2.434061 4.559858 5.473407 4.587313 4.012042 3.703671 3.999377 1.099101 1.768984 0.000000 4.057887 2.925314 3.246226 4.992987 4.311829 2.791377 4.301440 3.840496 4.781324 3.889776 4.075124 5.622125 6.365159 5.851901 5.928837 2.884306 2.184988 3.076314 4.204640 4.860350 4.235168 3.496730 3.004752 3.969508 1.096297 1.783352 1.780327 0.000000 6.475250 6.483251 7.557583 7.267143 8.430822 7.695027 5.736798 8.883635 9.759596 9.026386 8.947425 6.102918 7.188458 6.010671 5.672974 2.573722 3.038258 2.660012 1.519829 2.158593 2.164368 3.036034 4.058509 2.758170 4.494420 4.789838 5.012140 5.138677 0.000000 7.410798 7.475110 8.508556 8.120241 9.328802 8.661284 6.692475 9.804048 10.706706 9.944090 9.794189 6.943366 8.032880 6.740279 6.497572 3.479972 4.000057 3.667211 2.131598 2.446582 2.468171 4.018294 5.071621 3.800796 5.497272 5.861901 5.976272 6.078749 1.098971 0.000000 6.848851 6.658413 7.693632 7.757852 8.665545 7.653140 6.112956 8.815266 9.714765 8.830029 8.960932 6.641506 7.698396 6.696716 6.183907 2.911532 2.798348 2.141586 2.197183 3.094717 2.540257 3.460323 4.340463 2.978929 4.204485 4.565389 4.494957 4.983307 1.098446 1.769114 0.000000 6.203423 6.398381 7.613867 6.990153 8.477518 7.871471 5.289058 9.149382 9.944182 9.361651 9.285152 5.470780 6.530630 5.437828 4.897885 2.893928 3.501596 3.004977 2.190672 2.538902 3.096290 2.776442 3.824127 2.288905 4.793622 4.839952 5.380950 5.503608 1.099369 1.769937 1.783906 0.000000 3.632067 4.327201 5.585472 4.158083 6.190210 6.289962 2.836171 7.594382 8.201272 8.128802 7.661890 2.794210 3.884068 2.495201 2.653558 2.558507 3.841158 4.029261 2.994877 2.672616 4.000070 1.516863 2.136421 2.156894 4.506683 4.221568 5.507225 4.788249 3.527490 4.255480 4.285681 3.037909 0.000000 4.726295 5.390432 6.618404 5.193711 7.219138 7.266902 3.907308 8.550154 9.209076 9.038767 8.572193 3.701801 4.759781 3.312067 3.373115 2.898426 4.212908 4.257815 2.755119 2.248618 3.794335 2.191288 3.076010 2.526156 5.158069 4.995196 6.089947 5.517669 3.021249 3.536476 3.945115 2.453049 1.098987 0.000000 3.501044 4.420632 5.778747 4.000678 6.355970 6.570950 2.453012 7.921257 8.411248 8.497192 8.089213 2.001247 3.049277 1.908350 1.623913 3.470992 4.571033 4.630414 4.001250 3.731062 5.038855 2.130785 2.425011 2.459947 5.032417 4.519716 6.000882 5.372280 4.302700 5.048437 4.980618 3.602205 1.098300 1.767321 0.000000 3.328850 4.123751 5.213272 3.592340 5.640962 6.047882 2.908925 7.259433 7.845088 7.893888 7.197622 2.861530 3.867064 2.228580 3.102673 2.843350 4.238275 4.668635 3.342407 2.807798 4.180922 2.175280 2.503458 3.082160 4.789645 4.591000 5.858642 4.822190 4.219721 4.855879 5.026950 3.920049 1.097793 1.784565 1.781536 0.000000 3.957609 3.714184 4.300142 4.498644 4.924592 4.617435 4.094098 5.614564 6.484744 6.020343 5.405763 4.918076 5.861349 4.629382 5.255628 1.635521 2.570502 3.521530 2.518398 2.619123 2.646255 2.586786 2.726994 3.530986 3.091804 3.538876 4.063705 2.770528 3.951112 4.645493 4.384019 4.347804 3.166559 3.661772 4.110981 2.834567 0.000000 4.975130 4.462140 4.754580 5.510891 5.373993 4.786930 5.218367 5.562356 6.544056 5.809936 5.242864 6.131667 7.054458 5.864341 6.459461 2.325991 2.714938 3.744834 2.885179 3.170016 2.509165 3.612242 3.762335 4.402996 3.236342 3.994895 3.980640 2.770690 4.311569 4.886097 4.573108 4.957188 4.333371 4.697712 5.308892 4.040173 1.242250 0.000000 4.288524 4.415250 5.012325 4.559403 5.419933 5.549345 4.405455 6.498794 7.299315 7.017424 6.175713 4.907577 5.852464 4.357416 5.274050 2.348594 3.613221 4.428707 2.697220 2.272425 2.905769 3.013521 3.334884 4.016425 4.285733 4.622688 5.275525 3.987859 4.151879 4.647325 4.838577 4.467642 2.978004 3.292280 3.973387 2.357366 1.237433 2.037597 0.000000 5.714018 5.017706 5.618539 6.620999 6.590549 5.304683 5.523578 6.251922 7.252819 6.178413 6.308519 6.535800 7.511463 6.594948 6.522990 2.093002 1.098578 1.773360 2.545094 3.516929 2.234978 3.370401 3.678569 3.548703 2.153069 3.086486 2.445439 2.525210 3.238676 3.995893 2.914266 3.980860 4.629593 4.866631 5.474732 4.910418 2.770279 2.418931 3.780369 0.000000 2.193515 1.088765 2.195992 3.311835 3.313317 2.452149 2.450819 3.874690 4.366571 4.313959 4.399028 3.874059 4.368476 4.393089 4.315025 3.690150 3.559469 4.096255 5.182374 5.586409 5.655184 3.270835 2.227596 3.729909 2.494086 1.773112 3.260304 2.366334 5.953331 6.999223 5.979473 5.877949 4.265411 5.271676 4.376465 4.320048 3.711033 4.385946 4.603259 4.401439 0.000000 2.933410 2.551733 3.084541 3.501708 3.722340 3.540551 3.352864 4.603980 5.390278 5.134865 4.468556 4.364930 5.176166 4.201389 4.886606 2.321775 2.967413 3.931370 3.562263 3.678997 3.807841 2.738752 2.370831 3.727198 2.873973 3.081395 3.907741 2.326219 4.862287 5.677294 5.210869 5.090160 3.372108 4.159942 4.079447 2.954679 1.235759 2.053172 2.040605 3.395331 2.734483 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3355,1.7169,.1156;1.7676,.3595,.4555;2.9477,-.2963,-.1122;1.8138,2.4281,-.736;3.7132,.1796,-.9179;3.0856,-1.5201,.4027;.2708,2.0608,.8468;4.1946,-2.2862,-.0533;5.1398,-1.7852,.1993;4.1318,-3.2513,.4589;4.1457,-2.4307,-1.1417;-.2588,3.3643,.6311;.4823,4.1282,.9058;-.5413,3.5021,-.4216;-1.1403,3.4472,1.2747;-2.0489,-.8521,-.3314;-1.779,-1.981,.6226;-2.4907,-1.8859,1.4556;-3.4381,-1.0127,-.8704;-3.5578,-.2577,-1.6566;-3.4522,-1.9884,-1.3759;-1.8815,.4482,.3981;-.8254,.5209,.6816;-2.4676,.3882,1.3286;-.3731,-2.0833,1.1904;-.1006,-1.2076,1.7961;-.3426,-2.959,1.8539;.3825,-2.2167,.4073;-4.5807,-.915,.127;-5.5226,-1.0387,-.4255;-4.5495,-1.6981,.8966;-4.6217,.0637,.6261;-2.2634,1.697,-.3736;-3.3316,1.7298,-.6297;-2.0574,2.5675,.2638;-1.6778,1.7965,-1.2968;-1.0311,-.9457,-1.6082;-1.021,-2.131,-1.9801;-1.4526,-.2116,-2.5109;-2.0252,-2.9041,.0803;1.22,-.1648,1.2369;.0806,-.5766,-1.2146; 0.5778894 0.2881077 0.2161630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1399,1.8457,.2046;2.2963,.4233,.5114;3.2254,-.4621,-.1883;2.7649,2.463,-.6276;4.0772,-.1248,-.98;3.1546,-1.6983,.315;1.236,2.4281,.9993;4.071,-2.658,-.2008;5.1062,-2.3495,.0013;3.8509,-3.5985,.3138;3.9375,-2.7782,-1.2848;1.0887,3.8381,.8565;2.0277,4.3427,1.1248;.821,4.1049,-.1742;.2943,4.1361,1.5473;-1.7207,-.4897,-.3149;-1.4751,-1.5464,.7258;-2.2814,-1.4628,1.4688;-3.0326,-.7885,-.9756;-3.1298,-.0902,-1.816;-2.9246,-1.788,-1.4198;-1.7289,.8525,.3458;-.7198,1.0265,.7308;-2.4023,.7955,1.2155;-.1446,-1.5238,1.4577;-.0101,-.6025,2.0418;-.1434,-2.3605,2.1697;.7122,-1.6429,.7839;-4.2745,-.7325,-.1007;-5.1429,-.962,-.7336;-4.261,-1.4692,.714;-4.4415,.2635,.3332;-2.1308,2.0117,-.5472;-3.1641,1.9288,-.9114;-2.074,2.9335,.0426;-1.4618,2.1109,-1.4117;-.5884,-.592,-1.4996;-.5436,-1.8012,-1.7353;-1.0418,.0524,-2.4408;-1.5966,-2.5109,.2143;1.6379,-.0308,1.2464;.5073,-.1582,-1.13; 0.000000 1.463487 0.000000 2.580406 1.461759 0.000000 1.210021 2.382701 2.993533 0.000000 3.006524 2.386696 1.210820 2.922881 0.000000 3.688081 2.297092 1.336644 4.284521 2.236985 0.000000 1.337084 2.319738 3.704173 2.232834 4.301987 4.601759 0.000000 4.917045 3.626521 2.353202 5.302231 2.650403 1.423682 5.945233 0.000000 5.142054 3.980580 2.671356 5.388734 2.640317 2.081231 6.228994 1.098980 0.000000 5.707837 4.316399 3.237420 6.229639 3.713768 2.023788 6.605103 1.094419 1.798207 0.000000 5.179750 4.021117 2.659642 5.410820 2.674470 2.082861 6.294434 1.098831 1.789889 1.798955 0.000000 2.345114 3.638384 4.914092 2.627350 5.292282 5.934030 1.424863 7.225754 7.426894 7.951567 7.515014 0.000000 2.663509 3.976156 5.122921 2.673500 5.346862 6.198330 2.075675 7.412311 7.451544 8.188074 7.756284 1.099288 0.000000 2.643261 4.024969 5.161234 2.584524 5.398357 6.273922 2.088350 7.503367 7.749436 8.292248 7.636902 1.097856 1.788923 0.000000 3.233416 4.343446 5.722459 3.692308 6.233187 6.613615 2.025939 7.967385 8.222427 8.602035 8.312662 1.094110 1.796112 1.800601 0.000000 4.541856 4.201466 4.947792 5.379281 5.847338 5.062195 4.356881 6.185343 7.082813 6.411167 6.180050 5.290984 6.282958 5.252686 5.378261 0.000000 4.984639 4.260163 4.909793 5.990378 5.979879 4.650353 4.818826 5.731789 6.669644 5.722531 5.903907 5.965121 6.863701 6.166014 6.007994 1.503347 0.000000 5.665020 5.042697 5.837103 6.728414 6.943933 5.562024 5.266030 6.675941 7.583966 6.595440 6.927232 6.311228 7.238126 6.582103 6.163413 2.107802 1.099555 0.000000 5.923427 5.663589 6.315744 6.656141 7.140715 6.385458 5.698025 7.386205 8.344545 7.545928 7.255072 6.461211 7.506551 6.280022 6.456395 1.498952 2.427941 2.644609 0.000000 5.966561 5.926367 6.570793 6.532805 7.255364 6.827855 5.772971 7.813658 8.731467 8.097779 7.579774 6.353659 7.409367 5.991926 6.395101 2.097215 3.364411 3.659743 1.097012 0.000000 6.441440 5.989728 6.410693 7.146256 7.210062 6.322470 6.398287 7.154083 8.174894 7.224310 6.934446 7.276086 8.281712 7.092833 7.366156 2.087086 2.600621 2.977185 1.099095 1.755486 0.000000 3.996774 4.051333 5.153451 4.871895 6.035192 5.509577 3.420530 6.801528 7.555819 7.137664 6.924457 4.136849 5.186601 4.165476 4.039671 1.495987 2.441971 2.631855 2.477642 2.743104 3.394043 0.000000 3.020910 3.083581 4.315668 4.006445 5.221438 4.754810 2.421037 6.115165 6.772927 6.515834 6.342589 3.345327 4.324472 3.559459 3.371099 2.096248 2.681499 3.029844 3.399318 3.679848 4.172315 1.093979 0.000000 4.770354 4.765536 5.934861 5.733833 6.902945 6.156983 3.993583 7.472329 8.230629 7.695623 7.695140 4.644644 5.675860 4.824230 4.305887 2.111515 2.565924 2.275703 2.776269 3.240998 3.727311 1.101374 1.766077 0.000000 4.259489 3.262628 3.897883 5.358031 5.071805 3.495828 4.211119 4.669908 5.511291 4.645090 5.075246 5.534654 6.264646 5.939557 5.677593 2.587574 1.518663 2.137653 3.847315 4.656535 4.009753 3.064760 2.713563 3.245754 0.000000 3.740621 2.951972 3.932151 4.921812 5.105475 3.768036 3.438630 5.090162 5.778679 5.183576 5.602100 4.725612 5.426692 5.268954 4.774056 2.914264 2.183772 2.495383 4.274883 4.987719 4.677875 2.819117 2.208211 2.891284 1.099127 0.000000 5.173753 4.056067 4.529112 6.288836 5.721205 3.841215 5.118886 4.844403 5.679838 4.575042 5.362963 6.454850 7.123096 6.944494 6.541001 3.487277 2.126266 2.422418 4.550970 5.473430 4.576830 4.020371 3.724874 3.996687 1.098643 1.767664 0.000000 3.813777 2.617837 2.942112 4.802600 4.091418 2.487643 4.110192 3.644415 4.518829 3.727879 3.996403 5.494400 6.137955 5.828177 5.844155 2.907962 2.190167 3.076139 4.224811 4.891922 4.254828 3.518168 3.029723 3.978923 1.096430 1.785044 1.779651 0.000000 6.919862 6.699603 7.505222 7.748606 8.419782 7.503058 6.447009 8.565278 9.519590 8.625970 8.545343 7.111230 8.183940 7.026378 6.876925 2.574187 3.030159 2.639881 1.520151 2.159930 2.162531 3.031716 4.052303 2.751793 4.484445 4.774053 4.987056 5.145650 0.000000 7.861487 7.668782 8.400930 8.618279 9.261327 8.395820 7.428708 9.383830 10.368722 9.430649 9.276631 8.025084 9.111069 7.845709 7.794608 3.479918 3.990522 3.645524 2.131218 2.446310 2.464599 4.014094 5.065843 3.794635 5.486384 5.846165 5.948134 6.086745 1.098866 0.000000 7.226390 6.827950 7.607560 8.162464 8.614134 7.429856 6.744450 8.465951 9.435496 8.396270 8.539561 7.537079 8.572980 7.595244 7.270830 2.910558 2.787015 2.118691 2.197062 3.095554 2.537890 3.455075 4.332390 2.972509 4.183417 4.537013 4.457406 4.976712 1.098477 1.769339 0.000000 6.770187 6.742023 7.718784 7.595598 8.628076 7.845333 6.112560 9.015689 9.904413 9.147639 9.059622 6.605693 7.688843 6.535209 6.236933 2.896539 3.497034 2.989292 2.191929 2.542578 3.095579 2.775870 3.819915 2.284806 4.787719 4.827694 5.360222 5.513418 1.099078 1.769630 1.783200 0.000000 4.339545 4.821003 5.910731 4.917081 6.579596 6.514767 3.728300 7.770981 8.467321 8.245982 7.765980 3.958702 5.052011 3.637890 3.844617 2.545351 3.835377 4.019781 2.972857 2.650589 3.978608 1.517486 2.143520 2.158657 4.523707 4.246655 5.517881 4.817695 3.510682 4.236750 4.271419 3.028302 0.000000 5.420785 5.840060 6.860378 5.959739 7.527197 7.388215 4.822945 8.595981 9.356068 9.014612 8.528056 4.985684 6.076859 4.600020 4.783059 2.878964 4.196473 4.236479 2.721318 2.212690 3.759129 2.190689 3.079889 2.527584 5.162429 5.007681 6.084108 5.536878 2.995457 3.507717 3.923268 2.440125 1.098744 0.000000 4.355006 5.061545 6.298086 4.907602 6.945168 6.990348 3.482300 8.311705 8.914429 8.822951 8.397739 3.388672 4.470011 3.130542 3.052701 3.459854 4.571060 4.626485 3.976068 3.702931 5.015475 2.131124 2.438004 2.460572 5.058881 4.556271 6.023121 5.408825 4.278082 5.019519 4.961654 3.580346 1.095813 1.762906 0.000000 3.956650 4.546327 5.485122 4.313183 5.988776 6.229149 3.632029 7.404114 8.064194 7.987481 7.285002 3.825323 4.857157 3.273981 3.992621 2.834247 4.236134 4.662631 3.326290 2.791094 4.164300 2.178057 2.513318 3.084955 4.814499 4.625668 5.878603 4.861897 4.208853 4.842802 5.017112 3.916137 1.097628 1.783598 1.779412 0.000000 4.036152 3.660094 4.035037 4.619299 4.717666 4.304260 4.323627 5.259817 6.145798 5.659999 5.030834 5.290517 6.171150 5.079776 5.693640 1.642001 2.578725 3.526467 2.507437 2.609639 2.625762 2.606311 2.758930 3.547865 3.132251 3.588378 4.097518 2.830318 3.945088 4.633261 4.376963 4.351692 3.172544 3.651669 4.124814 2.841835 0.000000 4.925885 4.249787 4.288559 5.509675 4.973218 4.229725 5.341475 4.937958 5.936089 5.171176 4.608439 6.417407 7.248401 6.259495 6.835821 2.263400 2.643763 3.660612 2.792393 3.101938 2.401794 3.574580 3.756123 4.347939 3.229693 3.998458 3.965030 2.819282 4.211062 4.781313 4.464080 4.871808 4.297493 4.632357 5.283907 4.031391 1.232770 0.000000 4.509685 4.471603 4.852517 4.856895 5.326294 5.316787 4.760920 6.205179 7.037814 6.697400 5.843038 5.453701 6.367310 5.003069 5.862317 2.296540 3.573667 4.372291 2.610968 2.184082 2.823879 2.979519 3.333413 3.971375 4.299667 4.646165 5.280653 4.043393 4.067209 4.556587 4.757233 4.392878 2.934378 3.219385 3.941240 2.339448 1.227369 2.044880 0.000000 5.739507 4.883872 5.254627 6.668669 6.269893 4.821169 5.747462 5.684610 6.708118 5.555854 5.739710 6.923375 7.806209 7.054457 7.038119 2.093062 1.098547 1.772388 2.538622 3.511795 2.226325 3.368566 3.680928 3.547451 2.151422 3.081999 2.440891 2.531431 3.230051 3.984268 2.904182 3.975566 4.617258 4.841068 5.468001 4.901346 2.763375 2.326589 3.731952 0.000000 2.204270 1.086211 2.182705 3.316792 3.303845 2.438877 2.503748 3.862130 4.353814 4.300606 4.386627 3.927100 4.392534 4.448578 4.388517 3.732112 3.501285 4.178642 5.227343 5.666791 5.568939 3.595369 2.634897 4.123955 2.334778 1.917232 3.074592 1.915662 6.104366 7.125123 6.095114 6.154708 4.646714 5.617465 4.900442 4.610937 3.579397 4.096760 4.558820 4.204543 0.000000 2.909019 2.496554 2.892616 3.495697 3.573230 3.386451 3.428386 4.451144 5.218446 5.010031 4.319069 4.500523 5.258733 4.380207 5.065016 2.395481 3.049791 4.028959 3.598877 3.701780 3.810265 2.863589 2.524289 3.857041 2.997696 3.244362 4.020165 2.430987 4.924881 5.720836 5.277891 5.177777 3.465186 4.228788 4.194795 3.017524 1.235043 2.042088 2.040092 3.430558 2.634749 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.727,1.6572,.0673;1.8725,.2538,.4561;2.7801,-.6829,-.2039;2.3451,2.2162,-.8101;3.6225,-.4038,-1.0276;2.7037,-1.886,.3735;.8429,2.2968,.8399;3.6008,-2.8858,-.0983;4.6426,-2.5784,.0686;3.3787,-3.7912,.475;3.4482,-3.0687,-1.171;.709,3.6975,.6154;1.6579,4.2058,.8383;.4274,3.9056,-.4251;-.0706,4.0457,1.2996;-2.1674,-.658,-.2507;-1.9166,-1.6537,.8473;-2.7095,-1.5162,1.5966;-3.4932,-.9798,-.8716;-3.5964,-.3317,-1.7507;-3.4037,-2.0053,-1.2569;-2.1498,.7211,.3286;-1.1326,.9056,.6866;-2.8093,.7243,1.2107;-.574,-1.6037,1.5555;-.4197,-.6509,2.0813;-.5704,-2.3964,2.3161;.2702,-1.7731,.8767;-4.7199,-.8566,.0178;-5.6011,-1.1129,-.5865;-4.7013,-1.5436,.8748;-4.8686,.1653,.3939;-2.5533,1.8298,-.6257;-3.5933,1.7379,-.968;-2.4765,2.7844,-.0931;-1.8976,1.8692,-1.505;-1.056,-.8445,-1.4449;-1.0286,-2.0661,-1.6084;-1.5175,-.252,-2.4156;-2.0572,-2.6455,.3964;1.2214,-.1477,1.2272;.0504,-.4028,-1.1192; 0.5252892 0.2816506 0.2082908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2169,1.8766,.1588;2.4039,.4573,.4798;3.4053,-.3963,-.1676;2.7474,2.478,-.745;4.1583,-.0709,-1.0557;3.3805,-1.6189,.3693;1.3501,2.4424,1.0041;4.2955,-2.5698,-.1619;5.3317,-2.2361,-.0107;4.1175,-3.5029,.3818;4.1202,-2.7178,-1.2368;1.1211,3.8365,.8327;2.0474,4.4006,1.0117;.7623,4.0518,-.183;.3636,4.1164,1.5713;-1.8126,-.5322,-.3123;-1.6225,-1.6072,.7193;-2.4182,-1.49,1.4695;-3.1354,-.7539,-.9823;-3.1879,-.0408,-1.8134;-3.0769,-1.7529,-1.4362;-1.7572,.8022,.3629;-.74,.9188,.7517;-2.4366,.7698,1.2291;-.2814,-1.6497,1.4313;-.09,-.7409,2.0187;-.3023,-2.4931,2.1359;.553,-1.801,.7364;-4.3765,-.6376,-.1125;-5.2538,-.8117,-.7511;-4.4085,-1.3819,.6947;-4.4887,.3625,.33;-2.0944,1.9909,-.5166;-3.1305,1.9691,-.8824;-1.9841,2.9027,.0839;-1.419,2.0596,-1.3794;-.6686,-.6647,-1.4731;-.6294,-1.8702,-1.7649;-1.0357,.0205,-2.4345;-1.7941,-2.56,.2002;1.8706,.047,1.3364;.4134,-.2669,-1.0183; 0.000000 1.467109 0.000000 2.585479 1.466404 0.000000 1.208328 2.387753 3.004611 0.000000 3.006137 2.390471 1.208939 2.929885 0.000000 3.690059 2.297020 1.335543 4.292669 2.243153 0.000000 1.336440 2.307929 3.695296 2.238993 4.294868 4.584772 0.000000 4.918675 3.626639 2.348738 5.311947 2.657463 1.422475 5.929353 0.000000 5.161884 4.008320 2.668440 5.425945 2.675244 2.081474 6.226731 1.099106 0.000000 5.709681 4.316080 3.234210 6.238420 3.721088 2.023044 6.587313 1.094496 1.798058 0.000000 5.165108 3.996610 2.653994 5.396545 2.653346 2.081842 6.270809 1.099100 1.789704 1.798965 0.000000 2.344395 3.631743 4.912694 2.641847 5.297022 5.922927 1.423110 7.218466 7.437552 7.940290 7.499064 0.000000 2.669647 3.995018 5.122957 2.696748 5.359526 6.198740 2.078662 7.417380 7.475164 8.194336 7.747501 1.099231 0.000000 2.639000 4.006878 5.174089 2.594826 5.412134 6.270323 2.084421 7.505277 7.774773 8.285517 7.629765 1.098517 1.788992 0.000000 3.232179 4.329475 5.713206 3.705715 6.231789 6.590985 2.024163 7.947926 8.218294 8.576779 8.288814 1.094443 1.797011 1.800231 0.000000 4.718105 4.402903 5.221711 5.481010 6.034652 5.349191 4.536931 6.440703 7.350880 6.668824 6.389780 5.385457 6.401973 5.259276 5.467506 0.000000 5.214563 4.531198 5.247125 6.158653 6.239296 5.015260 5.031600 6.060135 7.020655 6.054366 6.167510 6.097092 7.046133 6.206969 6.118078 1.502069 0.000000 5.876649 5.293788 6.147345 6.879796 7.186153 5.903571 5.466252 6.992894 7.925207 6.924637 7.182068 6.426762 7.406071 6.599826 6.259407 2.111673 1.099857 0.000000 6.071853 5.855605 6.600931 6.716205 7.325937 6.710547 5.854992 7.693340 8.650561 7.875417 7.520945 6.517901 7.576654 6.239009 6.517913 1.499218 2.431550 2.658491 0.000000 6.064490 6.064315 6.804885 6.535571 7.385285 7.099224 5.890550 8.069965 8.980727 8.377039 7.804310 6.372099 7.424072 5.917147 6.430609 2.094350 3.364391 3.670208 1.096360 0.000000 6.613672 6.212479 6.743056 7.231861 7.437850 6.706359 6.569146 7.526091 8.542218 7.624092 7.264166 7.349319 8.373556 7.071406 7.438493 2.086056 2.604360 2.991046 1.098906 1.756673 0.000000 4.121788 4.177073 5.326332 4.932214 6.145583 5.679630 3.571642 6.948435 7.721663 7.283336 7.035149 4.208600 5.276796 4.147995 4.116079 1.496544 2.439415 2.629771 2.475902 2.737522 3.392184 0.000000 3.164124 3.189235 4.445012 4.102754 5.314068 4.854342 2.598740 6.193582 6.884782 6.579014 6.387483 3.461677 4.467685 3.598095 3.480603 2.094743 2.675958 3.022219 3.397371 3.673295 4.169631 1.095224 0.000000 4.901587 4.908219 6.118784 5.804213 7.029993 6.347035 4.145763 7.642599 8.421432 7.869646 7.825372 4.713725 5.773782 4.795715 4.376990 2.112079 2.563835 2.272622 2.774925 3.237111 3.725352 1.101404 1.768856 0.000000 4.505018 3.543419 4.209471 5.563076 5.328115 3.812918 4.426049 4.932767 5.824956 4.887323 5.256742 5.694220 6.496616 6.016903 5.803827 2.575654 1.519015 2.143123 3.843616 4.643848 4.006022 3.054820 2.696237 3.246614 0.000000 3.953741 3.166059 4.137206 5.103946 5.286722 3.941619 3.638249 5.228050 5.979110 5.292600 5.677369 4.881197 5.658426 5.342680 4.898944 2.905981 2.188035 2.506595 4.275544 4.977221 4.677818 2.811168 2.186897 2.900418 1.098932 0.000000 5.417453 4.332558 4.842455 6.504746 5.995855 4.177114 5.326403 5.140524 6.034571 4.861199 5.566318 6.617263 7.369395 7.024716 6.666940 3.481413 2.129435 2.434633 4.557902 5.471575 4.583262 4.014941 3.707938 4.003070 1.099148 1.768894 0.000000 4.077566 2.931151 3.305509 5.031861 4.382131 2.857061 4.325949 3.924777 4.856298 3.965847 4.178356 5.666893 6.385085 5.928301 5.979081 2.881964 2.184176 3.076071 4.201687 4.857399 4.230624 3.500499 3.011552 3.973679 1.096375 1.783771 1.780234 0.000000 7.061601 6.893706 7.785733 7.800979 8.605397 7.833627 6.597437 8.884703 9.839427 8.977878 8.819535 7.150794 8.240943 6.957166 6.921249 2.573795 3.035878 2.657891 1.519969 2.159100 2.164508 3.026448 4.048828 2.746580 4.491973 4.788161 5.009749 5.135539 0.000000 7.991580 7.859153 8.688726 8.651033 9.446136 8.744049 7.568416 9.727622 10.706567 9.815716 9.578153 8.046947 9.142379 7.756923 7.825261 3.480316 3.997693 3.664990 2.131815 2.447557 2.468699 4.008952 5.062351 3.789312 5.494603 5.860180 5.973269 6.075393 1.099014 0.000000 7.402694 7.059595 7.922818 8.256967 8.841532 7.799405 6.919681 8.826301 9.803011 8.791454 8.846112 7.604408 8.672739 7.552000 7.332977 2.911156 2.795201 2.138546 2.197172 3.094989 2.540023 3.451043 4.330628 2.967100 4.200898 4.562134 4.491431 4.979335 1.098495 1.769210 0.000000 6.876498 6.894925 7.946021 7.615200 8.768050 8.114932 6.234719 9.273711 10.164130 9.434576 9.276631 6.617504 7.713098 6.437958 6.259197 2.893889 3.499523 3.002894 2.190837 2.539440 3.096393 2.766847 3.813163 2.277147 4.792069 4.839204 5.379803 5.501344 1.099328 1.769948 1.783925 0.000000 4.365329 4.855902 6.005607 4.871519 6.605887 6.617399 3.792189 7.858484 8.559819 8.341267 7.830149 3.945409 5.029607 3.538266 3.862507 2.546996 3.833668 4.020727 2.972247 2.646800 3.978339 1.516640 2.142990 2.157761 4.509548 4.231829 5.509457 4.791385 3.504290 4.229821 4.265943 3.016823 0.000000 5.448585 5.896726 6.987366 5.901437 7.570898 7.538830 4.884518 8.733025 9.489624 9.169248 8.640900 4.950249 6.025841 4.469993 4.779166 2.884176 4.198823 4.243166 2.724823 2.215850 3.763401 2.190514 3.080267 2.525565 5.154352 5.000554 6.084475 5.513862 2.989974 3.501203 3.917896 2.428127 1.099016 0.000000 4.325088 5.038989 6.323915 4.822218 6.918786 7.021730 3.489283 8.333099 8.940730 8.851506 8.402116 3.327907 4.399735 2.989059 3.032686 3.461870 4.568770 4.626393 3.978976 3.703137 5.017892 2.130982 2.435031 2.462788 5.043725 4.539443 6.012774 5.383959 4.277282 5.018410 4.960659 3.575756 1.097301 1.766223 0.000000 3.952137 4.543028 5.547459 4.235125 5.979180 6.294821 3.673633 7.454454 8.117817 8.043415 7.316193 3.808296 4.818100 3.187260 4.014358 2.830343 4.229862 4.659836 3.319488 2.780144 4.157751 2.175051 2.510765 3.082770 4.791005 4.599605 5.859324 4.823869 4.198320 4.831594 5.008246 3.901898 1.097791 1.784451 1.780792 0.000000 4.176966 3.809587 4.286421 4.698441 4.881171 4.549737 4.457114 5.476352 6.372724 5.865412 5.215689 5.364759 6.261668 5.094844 5.761365 1.635149 2.570053 3.521562 2.516703 2.617656 2.642978 2.589953 2.731706 3.533573 3.091305 3.540292 4.062325 2.768635 3.949706 4.644041 4.381861 4.347351 3.162275 3.653345 4.108621 2.827317 0.000000 5.083292 4.433571 4.582905 5.599034 5.163583 4.549424 5.494011 5.226221 6.224633 5.459639 4.853456 6.509827 7.361902 6.285631 6.925016 2.302178 2.688263 3.715628 2.852783 3.145608 2.472199 3.597365 3.758139 4.381780 3.222684 3.985240 3.963780 2.767526 4.276676 4.851111 4.535368 4.926189 4.314182 4.666295 5.294610 4.026798 1.240892 0.000000 4.555130 4.529300 5.003526 4.817156 5.374675 5.481923 4.835427 6.347868 7.177103 6.848470 5.959519 5.466991 6.369229 4.955139 5.897540 2.326471 3.597269 4.408408 2.667782 2.240885 2.882346 2.992788 3.323519 3.993264 4.278229 4.615747 5.267321 3.986993 4.121293 4.617211 4.809800 4.436458 2.946408 3.254854 3.943128 2.327654 1.236311 2.046469 0.000000 5.980985 5.177371 5.643649 6.848292 6.572931 5.262171 5.962893 6.100270 7.136246 5.989067 6.088346 7.057870 7.991597 7.099154 7.149150 2.091654 1.098513 1.773664 2.541525 3.513354 2.230383 3.366366 3.676586 3.543950 2.152354 3.085470 2.444816 2.524326 3.234556 3.991430 2.909954 3.977317 4.616798 4.844696 5.467196 4.896559 2.767435 2.386151 3.765020 0.000000 2.203105 1.089270 2.194033 3.318192 3.312008 2.447526 2.473728 3.869410 4.359654 4.308309 4.396120 3.895585 4.369253 4.424384 4.345871 4.076727 3.913969 4.557830 5.574693 5.959689 5.950157 3.831344 2.813732 4.368808 2.742087 2.220489 3.436994 2.347632 6.449327 7.473437 6.471527 6.446188 4.788893 5.799027 4.958022 4.716737 3.853222 4.420809 4.760938 4.638679 0.000000 3.038520 2.594399 3.113258 3.613408 3.750271 3.543604 3.508264 4.594271 5.392881 5.113967 4.449177 4.556858 5.345720 4.412577 5.091387 2.350218 2.993394 3.962652 3.582140 3.694956 3.816341 2.786031 2.422543 3.774674 2.897485 3.114716 3.926443 2.334891 4.888759 5.699547 5.237139 5.122888 3.411463 4.192516 4.124139 2.983401 1.239248 2.053106 2.046461 3.408146 2.786831 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.808,1.6505,.0614;1.9622,.2421,.4423;2.9329,-.6651,-.1783;2.3424,2.1976,-.8741;3.6827,-.3989,-1.0885;2.8831,-1.862,.4121;.9669,2.2755,.8908;3.7663,-2.8591,-.0871;4.8127,-2.5466,.0373;3.5712,-3.7624,.4992;3.5737,-3.0492,-1.1524;.772,3.6664,.6608;1.7148,4.213,.8042;.4061,3.8465,-.3592;.0314,3.9983,1.3951;-2.2882,-.6691,-.2569;-2.1131,-1.7026,.8189;-2.8959,-1.5316,1.5723;-3.6247,-.8847,-.9011;-3.6693,-.2076,-1.7622;-3.5979,-1.9039,-1.3112;-2.1897,.6917,.3583;-1.165,.7982,.7298;-2.8588,.7152,1.2329;-.7646,-1.7494,1.5166;-.5423,-.8211,2.0612;-.7984,-2.5603,2.2579;.0567,-1.953,.8194;-4.8512,-.6977,-.0231;-5.7408,-.8763,-.6433;-4.8924,-1.4049,.8164;-4.9319,.3234,.3762;-2.5071,1.8493,-.5688;-3.548,1.8389,-.9214;-2.3656,2.7832,-.0103;-1.8412,1.8623,-1.4415;-1.1629,-.8824,-1.4238;-1.1586,-2.1001,-1.6626;-1.5242,-.2304,-2.4101;-2.3158,-2.6723,.3442;1.4293,-.116,1.3222;-.0653,-.4939,-.9993; 0.5267432 0.2634127 0.1988478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2206,1.923,.0356;2.5093,.5484,.4516;3.4358,-.3388,-.2549;2.6468,2.4727,-.9538;4.0992,-.0591,-1.2273;3.5026,-1.5216,.3635;1.4068,2.5244,.9099;4.3809,-2.4903,-.1973;5.4176,-2.1256,-.1834;4.2877,-3.3848,.4263;4.0952,-2.7187,-1.2337;1.0919,3.8878,.648;2.0023,4.5026,.6873;.6267,3.9998,-.3406;.3962,4.198,1.4337;-1.8196,-.5612,-.2455;-1.7607,-1.7032,.7287;-2.611,-1.5923,1.4173;-3.0922,-.6877,-1.0284;-3.0525,.0727,-1.8174;-3.0359,-1.6606,-1.5362;-1.7615,.7287,.5124;-.775,.7732,.9855;-2.5086,.6801,1.3202;-.491,-1.8566,1.546;-.3149,-.9955,2.206;-.6139,-2.7381,2.1906;.3954,-2.0096,.9188;-4.3937,-.5706,-.2518;-5.2227,-.6712,-.9663;-4.5173,-1.3585,.5036;-4.5049,.4057,.2411;-1.9696,1.9832,-.3152;-2.9718,2.0364,-.7628;-1.867,2.8513,.348;-1.2233,2.0693,-1.1156;-.5981,-.679,-1.3298;-.5886,-1.8709,-1.6514;-.8877,.0487,-2.2779;-1.9296,-2.6139,.1383;2.0438,.1703,1.3591;.4672,-.3328,-.8105; 0.000000 1.464984 0.000000 2.583987 1.464451 0.000000 1.209374 2.386842 3.002537 0.000000 3.008780 2.390664 1.209832 2.931574 0.000000 3.690094 2.297650 1.336447 4.292106 2.241769 0.000000 1.337318 2.308788 3.697547 2.239115 4.300138 4.589290 0.000000 4.919182 3.627275 2.350609 5.311316 2.655308 1.422753 5.934519 0.000000 5.163394 4.001441 2.669351 5.423585 2.664281 2.081153 6.237404 1.099051 0.000000 5.709583 4.316650 3.235486 6.237620 3.718930 2.022858 6.591912 1.094483 1.798313 0.000000 5.164420 4.003646 2.656482 5.396955 2.659646 2.082137 6.270045 1.098972 1.789799 1.798967 0.000000 2.347176 3.633101 4.916614 2.643078 5.304549 5.929093 1.423548 7.225758 7.454142 7.946928 7.497113 0.000000 2.669562 3.993554 5.136310 2.688695 5.373229 6.216660 2.077799 7.439106 7.507055 8.216012 7.760028 1.099255 0.000000 2.644767 4.010500 5.169281 2.605544 5.414681 6.265170 2.085404 7.498995 7.778050 8.277908 7.613572 1.098298 1.789368 0.000000 3.233992 4.330089 5.716049 3.707043 6.238262 6.596141 2.023973 7.954302 8.235168 8.582441 8.284863 1.094376 1.797079 1.800206 0.000000 4.751114 4.522898 5.260104 5.445620 6.020616 5.442323 4.611432 6.493795 7.404594 6.761926 6.373112 5.391492 6.412375 5.176420 5.511714 0.000000 5.429569 4.835221 5.461931 6.300374 6.392722 5.279050 5.285678 6.260654 7.248309 6.285118 6.258908 6.277151 7.257634 6.274266 6.322413 1.502224 0.000000 6.132777 5.633210 6.397790 7.056264 7.373673 6.204156 5.774751 7.231860 8.203968 7.196377 7.298623 6.658442 7.678754 6.696566 6.524655 2.110513 1.099751 0.000000 6.014398 5.924110 6.582878 6.552061 7.221499 6.791431 5.857924 7.732141 8.671637 7.990833 7.471656 6.422741 7.472368 6.022877 6.488500 1.499475 2.427230 2.651608 0.000000 5.887524 6.025720 6.686495 6.244078 7.177232 7.089996 5.773639 8.028007 8.901993 8.418334 7.695662 6.148940 7.172805 5.580271 6.283462 2.095959 3.362364 3.664757 1.096524 0.000000 6.553134 6.291328 6.728442 7.051025 7.319141 6.810295 6.575380 7.582172 8.573659 7.775594 7.215544 7.252190 8.265156 6.847184 7.411016 2.086672 2.599569 2.984627 1.098912 1.756077 0.000000 4.184574 4.275067 5.360982 4.962294 6.163958 5.726824 3.663439 6.970928 7.756954 7.315832 7.016714 4.259138 5.332842 4.138955 4.188164 1.497117 2.441449 2.632008 2.480060 2.743184 3.395499 0.000000 3.346329 3.335004 4.528333 4.284621 5.417239 4.893910 2.798703 6.215445 6.936652 6.575139 6.390372 3.646929 4.659487 3.759561 3.647190 2.094528 2.677649 3.025372 3.399919 3.678955 4.170647 1.095046 0.000000 5.055684 5.094222 6.233347 5.912899 7.120265 6.472755 4.347411 7.734220 8.541464 7.969439 7.853911 4.868747 5.946436 4.858847 4.563585 2.113439 2.566899 2.276746 2.779786 3.241841 3.730388 1.101393 1.768055 0.000000 4.890778 3.997935 4.578948 5.902343 5.656109 4.178375 4.816620 5.213002 6.162306 5.140506 5.431650 6.025805 6.884282 6.253470 6.120302 2.579352 1.517841 2.140377 3.841940 4.647270 4.001926 3.060492 2.703813 3.249100 0.000000 4.433701 3.665802 4.533848 5.548411 5.669995 4.271424 4.127278 5.482794 6.312557 5.482759 5.852384 5.315404 6.156727 5.685502 5.298562 2.909045 2.184825 2.500073 4.274263 4.982365 4.674431 2.816726 2.197601 2.899026 1.099126 0.000000 5.865523 4.855862 5.304464 6.904453 6.408724 4.665113 5.780787 5.541769 6.510728 5.249447 5.822504 7.013679 7.844212 7.303742 7.049987 3.482405 2.126811 2.428881 4.550594 5.469181 4.573405 4.018947 3.715768 4.003899 1.098877 1.768090 0.000000 4.424544 3.351109 3.662396 5.354060 4.704018 3.193880 4.645438 4.166610 5.142998 4.157393 4.338729 5.944511 6.711462 6.144233 6.228873 2.891316 2.186057 3.075920 4.207404 4.869432 4.233541 3.509336 3.019565 3.978484 1.096558 1.786001 1.779571 0.000000 7.074588 7.028469 7.832977 7.702193 8.564044 7.977160 6.676436 8.982308 9.934025 9.151375 8.811413 7.125933 8.217567 6.789739 6.965905 2.574178 3.029380 2.647218 1.520170 2.159599 2.163680 3.033273 4.053669 2.754850 4.485315 4.781033 4.995074 5.135869 0.000000 7.945805 7.954997 8.694020 8.474282 9.345590 8.866900 7.594867 9.804511 10.767704 9.987538 9.543963 7.953879 9.038972 7.511624 7.812867 3.480336 3.990402 3.653809 2.131499 2.446939 2.466935 4.015699 5.067344 3.797400 5.486922 5.852751 5.956408 6.075188 1.098959 0.000000 7.509095 7.280986 8.054035 8.253888 8.884170 8.022798 7.094860 8.997233 9.988142 9.035548 8.890693 7.681624 8.768761 7.475560 7.475422 2.911115 2.787217 2.126840 2.197283 3.095334 2.539023 3.456994 4.333743 2.976158 4.188876 4.548644 4.470599 4.973080 1.098481 1.769269 0.000000 6.897559 7.018829 7.990913 7.539699 8.740815 8.237046 6.315403 9.356018 10.249043 9.576641 9.268135 6.604144 7.702427 6.291964 6.310686 2.895213 3.495077 2.993657 2.191513 2.541185 3.096128 2.775628 3.821202 2.285848 4.788807 4.835300 5.368773 5.505057 1.099239 1.769889 1.783587 0.000000 4.205216 4.765214 5.883289 4.685965 6.467788 6.533664 3.632300 7.768755 8.453972 8.277629 7.728714 3.731998 4.809180 3.287502 3.682537 2.549720 3.837015 4.024567 2.983691 2.660710 3.988127 1.517240 2.140861 2.159466 4.516071 4.238792 5.514302 4.801883 3.521707 4.248821 4.281145 3.037420 0.000000 5.254583 5.807892 6.852483 5.638746 7.389544 7.472986 4.712511 8.652853 9.382944 9.138063 8.530859 4.683079 5.738142 4.120904 4.565116 2.888346 4.204251 4.248554 2.739671 2.230474 3.777614 2.191099 3.078703 2.528430 5.161488 5.006523 6.089162 5.525911 3.013218 3.526928 3.939231 2.453045 1.098888 0.000000 4.203282 4.946370 6.217706 4.713018 6.822546 6.924964 3.337713 8.238051 8.838408 8.762196 8.311125 3.149526 4.220616 2.830489 2.848620 3.463983 4.571572 4.630586 3.989947 3.716845 5.027287 2.131574 2.432628 2.463933 5.049097 4.545247 6.017196 5.391870 4.295720 5.039408 4.976970 3.598723 1.097247 1.765854 0.000000 3.634113 4.324582 5.314775 3.894437 5.733348 6.116912 3.350694 7.282827 7.909981 7.905480 7.157224 3.431792 4.424464 2.783817 3.695027 2.834110 4.233443 4.663555 3.331876 2.797348 4.168326 2.176539 2.509174 3.084663 4.799363 4.609968 5.866313 4.836987 4.215095 4.850567 5.022173 3.921377 1.097700 1.784042 1.779873 0.000000 4.071818 3.786321 4.188518 4.539166 4.739137 4.515898 4.392930 5.417902 6.292519 5.854681 5.118336 5.255770 6.138373 4.936512 5.693036 1.637585 2.576461 3.525964 2.512200 2.612830 2.636104 2.593940 2.738775 3.538267 3.109506 3.561285 4.078436 2.795364 3.947224 4.638841 4.379880 4.348200 3.161841 3.650896 4.109462 2.826615 0.000000 5.013121 4.457921 4.526992 5.460916 5.043624 4.573852 5.464520 5.214782 6.188260 5.512527 4.778274 6.424467 7.266630 6.136750 6.878908 2.281950 2.658358 3.685704 2.838256 3.142585 2.458986 3.579836 3.738886 4.361641 3.198989 3.964992 3.938755 2.755679 4.257755 4.835604 4.510133 4.909284 4.306523 4.662188 5.284941 4.026790 1.234580 0.000000 4.304204 4.386274 4.789025 4.485704 5.097453 5.358845 4.642803 6.207446 6.990751 6.773957 5.794673 5.217064 6.081231 4.653710 5.713219 2.317558 3.587588 4.395091 2.638799 2.213416 2.843743 3.001882 3.344759 3.996491 4.290690 4.639382 5.273366 4.012684 4.096462 4.585961 4.784469 4.422291 2.960503 3.254229 3.963398 2.355060 1.229684 2.041247 0.000000 6.149675 5.459169 5.841109 6.928922 6.688659 5.545497 6.174923 6.320600 7.370414 6.271555 6.179946 7.187600 8.148995 7.106673 7.313668 2.091221 1.098456 1.773074 2.534377 3.507682 2.221837 3.367663 3.677411 3.547175 2.150584 3.082525 2.441003 2.525917 3.224808 3.979770 2.899307 3.969950 4.619601 4.850120 5.469582 4.899383 2.769892 2.356560 3.743408 0.000000 2.203390 1.087730 2.191354 3.318706 3.311575 2.445809 2.479790 3.868238 4.362727 4.306345 4.390612 3.902726 4.384222 4.422858 4.352259 4.246803 4.287354 4.977702 5.728370 6.006024 6.126852 3.938125 2.906590 4.580961 3.250904 2.764071 4.026603 2.768188 6.677251 7.675744 6.790970 6.647584 4.711340 5.756767 4.848109 4.517089 3.864099 4.489924 4.672864 5.003027 0.000000 2.979770 2.557328 3.020187 3.555582 3.666078 3.464895 3.465043 4.510847 5.302280 5.043949 4.362859 4.508972 5.289718 4.360880 5.056654 2.366575 3.034883 4.003075 3.583603 3.683282 3.815921 2.800650 2.447830 3.797469 2.965377 3.185989 3.995103 2.409841 4.898684 5.702035 5.255863 5.135403 3.398037 4.176328 4.114461 2.953106 1.234646 2.046354 2.033276 3.442141 2.728752 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8416,1.6452,.0617;2.0612,.263,.4949;2.9537,-.6735,-.1914;2.3047,2.1641,-.9276;3.6409,-.435,-1.1582;2.9581,-1.8516,.4395;1.0463,2.2928,.92;3.797,-2.8658,-.1009;4.8493,-2.5495,-.0778;3.6549,-3.7485,.5304;3.5133,-3.0916,-1.1383;.7983,3.6664,.6407;1.7358,4.2387,.6852;.3506,3.7895,-.3546;.1085,4.0167,1.4147;-2.3061,-.6518,-.2446;-2.3119,-1.7851,.7415;-3.1643,-1.6277,1.4184;-3.5738,-.7274,-1.0419;-3.4895,.0221,-1.8378;-3.5568,-1.7071,-1.5393;-2.1971,.6418,.5011;-1.2152,.6454,.986;-2.9551,.6363,1.3001;-1.0604,-1.9887,1.5759;-.8524,-1.1299,2.2295;-1.2319,-2.8567,2.2276;-.1748,-2.1891,.9612;-4.8776,-.5419,-.2826;-5.7018,-.6115,-1.0062;-5.0467,-1.3153,.479;-4.9491,.4435,.1992;-2.3367,1.8959,-.3413;-3.33,1.9909,-.8017;-2.2018,2.7652,.3145;-1.5778,1.939,-1.1333;-1.0786,-.8375,-1.3126;-1.1207,-2.0318,-1.6222;-1.3227,-.1071,-2.2712;-2.516,-2.6931,.1581;1.5678,-.0835,1.4002;-.0046,-.5356,-.7836; 0.5176145 0.2599484 0.1965005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2473,1.9306,.0975;2.4965,.5448,.4973;3.3803,-.3784,-.2197;2.6896,2.4895,-.8801;4.0505,-.1255,-1.1946;3.347,-1.5824,.3608;1.4392,2.5171,.989;4.1425,-2.5999,-.2336;5.2058,-2.3223,-.2114;3.9758,-3.5034,.3613;3.8385,-2.7704,-1.2759;1.0842,3.8722,.744;1.9776,4.5126,.7541;.5807,3.9725,-.2274;.4058,4.159,1.5539;-1.786,-.5399,-.2655;-1.6465,-1.6431,.7402;-2.4858,-1.564,1.4467;-3.0577,-.7621,-1.0299;-3.0744,-.0184,-1.8348;-2.9461,-1.7406,-1.5168;-1.7769,.7746,.456;-.7889,.8597,.9244;-2.521,.7262,1.2667;-.3457,-1.6816,1.5187;-.211,-.7913,2.1495;-.3837,-2.5508,2.19;.5284,-1.7905,.8642;-4.3549,-.7089,-.2385;-5.1844,-.875,-.94;-4.4212,-1.487,.5341;-4.52,.2688,.2363;-2.0062,2.0065,-.4001;-3.0078,2.0327,-.8516;-1.9157,2.8927,.2444;-1.2589,2.087,-1.2002;-.5626,-.6081,-1.3458;-.4416,-1.7882,-1.6746;-.8504,.0954,-2.3082;-1.7695,-2.5801,.1807;2.001,.1835,1.3973;.4409,-.178,-.7866; 0.000000 1.463750 0.000000 2.591514 1.465404 0.000000 1.209834 2.390932 3.022932 0.000000 3.024650 2.392978 1.209700 2.964651 0.000000 3.690598 2.295010 1.337119 4.307324 2.244262 0.000000 1.338529 2.291230 3.689533 2.248924 4.309263 4.565160 0.000000 4.922126 3.623883 2.348683 5.332098 2.656059 1.421739 5.914925 0.000000 5.189931 4.007762 2.666653 5.471007 2.669706 2.080789 6.248793 1.099102 0.000000 5.708391 4.312097 3.233851 6.253824 3.719753 2.021206 6.563094 1.094548 1.798852 0.000000 5.149583 3.991966 2.654696 5.398503 2.654671 2.081240 6.232521 1.099030 1.789803 1.799041 0.000000 2.353825 3.623182 4.926311 2.669607 5.342133 5.917829 1.422115 7.224782 7.501462 7.931399 7.469346 0.000000 2.677710 4.009789 5.180436 2.696280 5.441049 6.259315 2.080140 7.499947 7.620225 8.270547 7.786230 1.099252 0.000000 2.655604 3.993113 5.173795 2.659437 5.456019 6.233457 2.082020 7.475504 7.811263 8.231760 7.561740 1.098724 1.790619 0.000000 3.236915 4.306962 5.707976 3.731897 6.260521 6.560348 2.020593 7.927205 8.256059 8.536883 8.234547 1.094711 1.798777 1.799529 0.000000 4.743624 4.483109 5.169020 5.439239 5.924405 5.275083 4.617421 6.276277 7.215541 6.509430 6.134404 5.359449 6.382111 5.095500 5.494808 0.000000 5.324076 4.691550 5.271629 6.205263 6.204984 5.008278 5.185609 5.947843 6.951294 5.934163 5.951564 6.154295 7.143281 6.118116 6.207849 1.499310 0.000000 6.036084 5.492892 6.212408 6.973469 7.195010 5.933047 5.680685 6.916014 7.904697 6.833081 6.990355 6.541475 7.571408 6.546645 6.412827 2.114324 1.099928 0.000000 6.055149 5.906814 6.500184 6.605083 7.138538 6.605116 5.920450 7.473634 8.449222 7.675936 7.186930 6.463725 7.507319 6.024864 6.548962 1.500367 2.429171 2.665318 0.000000 5.987721 6.065617 6.663482 6.358050 7.154382 6.964300 5.897080 7.830210 8.746695 8.165353 7.461538 6.251538 7.263288 5.645461 6.406678 2.096368 3.362900 3.674765 1.096018 0.000000 6.561647 6.237182 6.600176 7.075354 7.187819 6.569153 6.605928 7.254927 8.276215 7.385606 6.866581 7.270418 8.276627 6.836736 7.447771 2.086495 2.606237 3.004269 1.098614 1.756017 0.000000 4.202281 4.279859 5.327599 4.967493 6.123152 5.640866 3.696500 6.848549 7.667720 7.169608 6.862925 4.226663 5.306448 4.031420 4.174169 1.499473 2.437762 2.636803 2.491945 2.749575 3.403683 0.000000 3.323971 3.328010 4.497132 4.244071 5.373993 4.836054 2.777682 6.134223 6.881194 6.485017 6.279490 3.551944 4.585417 3.590524 3.564897 2.090184 2.652043 3.004416 3.405481 3.688903 4.168303 1.096759 0.000000 5.055091 5.079444 6.185099 5.904923 7.068768 6.370584 4.355178 7.597163 8.436895 7.804960 7.689937 4.813317 5.902279 4.731931 4.520172 2.119230 2.579844 2.297544 2.788889 3.237349 3.743543 1.101472 1.770660 0.000000 4.668132 3.752109 4.313182 5.689057 5.395291 3.871224 4.593011 4.904853 5.849944 4.830418 5.148052 5.787062 6.659621 5.989676 5.888838 2.561517 1.516477 2.144552 3.833542 4.632305 3.997478 3.034912 2.647274 3.254758 0.000000 4.202716 3.441782 4.322230 5.325023 5.457707 4.060197 3.874986 5.282417 6.104053 5.299281 5.661223 5.039985 5.904948 5.382404 5.023945 2.894161 2.184594 2.503100 4.267736 4.967045 4.671622 2.787835 2.135579 2.901422 1.099492 0.000000 5.602159 4.554564 4.969355 6.654020 6.082738 4.266404 5.518104 5.134525 6.087797 4.822508 5.467002 6.745477 7.584827 7.023382 6.785953 3.469854 2.126189 2.438240 4.551678 5.463727 4.578512 4.000761 3.660296 4.019907 1.098936 1.768470 0.000000 4.169985 3.075964 3.361887 5.102104 4.406292 2.870738 4.404573 3.862920 4.828793 3.882157 4.061653 5.691177 6.468429 5.865674 5.990522 2.862953 2.183438 3.078320 4.183955 4.837885 4.212351 3.472839 2.960125 3.974269 1.097367 1.788103 1.779888 0.000000 7.118188 7.003969 7.742325 7.763142 8.479662 7.774419 6.744299 8.705301 9.695879 8.807316 8.512243 7.178868 8.267414 6.802651 7.040790 2.574648 3.027508 2.657945 1.520493 2.159818 2.164066 3.054326 4.065626 2.772813 4.484160 4.783426 5.006047 5.121756 0.000000 8.011103 7.942222 8.609314 8.562904 9.268723 8.658950 7.687651 9.511351 10.515746 9.618227 9.225958 8.041649 9.120917 7.565911 7.925327 3.480910 3.991203 3.667958 2.131564 2.446729 2.468142 4.034964 5.079962 3.811515 5.487182 5.855516 5.970936 6.060482 1.099031 0.000000 7.505914 7.210021 7.915860 8.268940 8.752745 7.770699 7.112228 8.669773 9.691819 8.637374 8.552530 7.686002 8.774280 7.443438 7.497740 2.912180 2.786680 2.141170 2.197851 3.095521 2.538934 3.480333 4.341990 3.007630 4.197265 4.562796 4.491646 4.969857 1.098474 1.769201 0.000000 6.969649 7.026785 7.939866 7.625944 8.697977 8.082817 6.413498 9.137240 10.074917 9.296374 9.021524 6.681988 7.777929 6.320511 6.413419 2.894923 3.487984 2.993717 2.191852 2.541950 3.096458 2.797894 3.839734 2.294977 4.782640 4.832336 5.373658 5.488269 1.099368 1.770207 1.783653 0.000000 4.283175 4.818406 5.893662 4.744926 6.469927 6.489732 3.749860 7.684645 8.413486 8.168394 7.599143 3.786943 4.846017 3.253821 3.777443 2.559408 3.840429 4.048328 3.027781 2.701777 4.021334 1.517615 2.133389 2.163879 4.476768 4.189397 5.487301 4.737058 3.593849 4.323818 4.348453 3.121405 0.000000 5.341074 5.859306 6.857188 5.715761 7.388821 7.410991 4.837197 8.542256 9.318718 8.993854 8.373900 4.761795 5.795074 4.126763 4.686150 2.907641 4.230584 4.300057 2.800918 2.275560 3.831973 2.192636 3.074661 2.535921 5.147924 4.980305 6.094718 5.483166 3.115564 3.633183 4.038014 2.565337 1.098944 0.000000 4.275228 5.004490 6.242088 4.757701 6.839255 6.909203 3.457031 8.191446 8.838526 8.696747 8.215461 3.195094 4.247576 2.760542 2.950837 3.472696 4.570748 4.651106 4.035592 3.760382 5.062749 2.133234 2.421845 2.470876 5.001370 4.484145 5.980374 5.318859 4.376600 5.126720 5.054032 3.696882 1.099552 1.770177 0.000000 3.741833 4.400363 5.344324 3.981784 5.751888 6.092277 3.501000 7.216421 7.887414 7.816164 7.041595 3.529419 4.491899 2.808082 3.827365 2.837621 4.222439 4.673473 3.373817 2.851657 4.195010 2.175761 2.498198 3.087130 4.735924 4.539090 5.811124 4.742468 4.281087 4.924572 5.077558 4.000489 1.097789 1.784198 1.779700 0.000000 4.052578 3.752928 4.106998 4.515377 4.640676 4.375680 4.384662 5.228979 6.123646 5.647424 4.904094 5.210817 6.089603 4.851796 5.663102 1.633499 2.568547 3.522882 2.519780 2.626062 2.644460 2.575448 2.712829 3.527212 3.066706 3.517752 4.038342 2.733540 3.951978 4.647275 4.381237 4.351187 3.132813 3.632793 4.076212 2.787441 0.000000 4.919354 4.335061 4.325666 5.360458 4.813881 4.305619 5.400739 4.873309 5.858199 5.157466 4.409390 6.341817 7.172936 6.027081 6.819845 2.313297 2.702638 3.737910 2.883204 3.176452 2.509987 3.590360 3.726533 4.392968 3.196490 3.958690 3.939574 2.717771 4.306010 4.885493 4.561407 4.951397 4.297958 4.675729 5.269454 3.988845 1.231050 0.000000 4.330244 4.390326 4.741889 4.505883 5.030668 5.249456 4.688114 6.041349 6.849748 6.585536 5.591476 5.227169 6.073443 4.627092 5.745101 2.334757 3.598377 4.418938 2.690971 2.276634 2.896387 2.993374 3.322250 3.996072 4.249365 4.589781 5.239636 3.939708 4.148711 4.647222 4.830364 4.468729 2.937487 3.244862 3.933893 2.315426 1.226321 2.028927 0.000000 6.040540 5.297588 5.615057 6.834475 6.464413 5.215968 6.077068 5.926561 6.991027 5.821769 5.797226 7.077699 8.042137 6.973308 7.213356 2.088553 1.098267 1.774372 2.535819 3.511081 2.229539 3.365969 3.653364 3.560366 2.150486 3.083017 2.440986 2.524088 3.218932 3.978072 2.889844 3.960398 4.629300 4.886406 5.475180 4.893889 2.770538 2.415126 3.767967 0.000000 2.191451 1.089038 2.198385 3.313342 3.318641 2.450454 2.434729 3.872123 4.374617 4.308838 4.387269 3.856661 4.376627 4.360415 4.286416 4.198729 4.131902 4.815336 5.690023 6.020566 6.055435 3.938047 2.909360 4.556334 3.000077 2.531644 3.713768 2.519798 6.623427 7.629794 6.691800 6.624070 4.755192 5.793540 4.899973 4.582244 3.837073 4.392095 4.676406 4.830572 0.000000 2.913910 2.529170 3.000330 3.490112 3.632933 3.425594 3.378302 4.458000 5.256719 4.987137 4.301642 4.377318 5.170731 4.190322 4.928311 2.315458 2.972362 3.933744 3.555373 3.671708 3.800898 2.714812 2.348772 3.715735 2.862536 3.069579 3.894990 2.309331 4.856127 5.670381 5.205523 5.084870 3.302971 4.096918 4.005718 2.861894 1.226619 2.039645 2.014254 3.404696 2.708172 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8793,1.6531,.0501;2.0588,.2723,.5016;2.8966,-.7195,-.1781;2.3502,2.1528,-.946;3.5797,-.5364,-1.1595;2.8026,-1.8982,.4463;1.1003,2.3115,.9168;3.5473,-2.9751,-.1077;4.623,-2.75,-.0923;3.335,-3.8466,.5196;3.2366,-3.1688,-1.1439;.8135,3.6726,.6209;1.7376,4.2677,.6102;.3168,3.7618,-.3551;.149,4.0224,1.4175;-2.2713,-.6258,-.2343;-2.1883,-1.6966,.8119;-3.0235,-1.5499,1.5124;-3.5515,-.8128,-.994;-3.5301,-.0994,-1.8258;-3.4881,-1.8129,-1.4441;-2.1979,.7123,.4383;-1.2074,.7656,.9063;-2.9445,.7311,1.2479;-.892,-1.7709,1.5953;-.714,-.8656,2.1934;-.9741,-2.6117,2.2982;-.0235,-1.9472,.9481;-4.8455,-.666,-.2091;-5.6813,-.8165,-.9067;-4.9514,-1.4107,.5914;-4.9624,.3357,.2287;-2.3645,1.9216,-.4634;-3.3629,1.9808,-.9187;-2.2308,2.8255,.1483;-1.613,1.9353,-1.2635;-1.0514,-.7946,-1.3074;-.9888,-1.9907,-1.5921;-1.3026,-.1138,-2.296;-2.357,-2.6465,.287;1.5447,-.0304,1.4127;-.0285,-.3945,-.7614; 0.5141358 0.2691784 0.2013905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2242,1.996,.0709;2.4565,.6255,.5331;3.2926,-.3504,-.1697;2.688,2.5123,-.9203;3.9699,-.1472,-1.1513;3.1789,-1.5488,.4149;1.3897,2.6225,.9093;3.9015,-2.6187,-.179;4.981,-2.4127,-.1642;3.6781,-3.5068,.4206;3.5807,-2.7728,-1.2189;1.045,3.9619,.5818;1.9389,4.6015,.5755;.5637,4.0075,-.405;.3488,4.295,1.3581;-1.712,-.5543,-.249;-1.5805,-1.7112,.6954;-2.416,-1.663,1.4092;-2.9756,-.7245,-1.0382;-2.9771,.0655,-1.7983;-2.8658,-1.6748,-1.5782;-1.7205,.7182,.5372;-.7338,.7951,1.0093;-2.465,.6183,1.3427;-.2742,-1.8075,1.461;-.1232,-.9571,2.1412;-.3162,-2.713,2.0827;.5936,-1.8906,.7944;-4.2801,-.6999,-.2575;-5.1048,-.8133,-.9752;-4.3643,-1.5203,.468;-4.4358,.2515,.2713;-1.9796,1.9778,-.2671;-2.98,1.9944,-.7231;-1.9156,2.838,.4143;-1.2313,2.1112,-1.0591;-.4776,-.5611,-1.3163;-.3067,-1.7298,-1.6493;-.7889,.1403,-2.2686;-1.7163,-2.6145,.0855;1.9261,.2918,1.4246;.4983,-.0965,-.7411; 0.000000 1.464846 0.000000 2.589358 1.464728 0.000000 1.209949 2.392854 3.020571 0.000000 3.022347 2.392682 1.209800 2.961389 0.000000 3.687194 2.294248 1.338286 4.303070 2.245768 0.000000 1.338648 2.295138 3.691019 2.246102 4.309916 4.565720 0.000000 4.916421 3.622192 2.348655 5.324413 2.656761 1.421147 5.913069 0.000000 5.204972 4.011275 2.665313 5.485003 2.670029 2.080744 6.277245 1.099095 0.000000 5.702315 4.310546 3.234179 6.245599 3.720606 2.020598 6.560789 1.094606 1.799105 0.000000 5.122974 3.985214 2.655551 5.368283 2.655165 2.080610 6.199944 1.099086 1.789677 1.798934 0.000000 2.348748 3.623018 4.920633 2.656542 5.333319 5.911815 1.421256 7.214109 7.528939 7.920887 7.418144 0.000000 2.669250 4.009779 5.187412 2.676419 5.445867 6.276158 2.080758 7.520175 7.681217 8.294176 7.765054 1.099266 0.000000 2.651441 3.987561 5.147210 2.648372 5.424160 6.195512 2.080325 7.422878 7.796803 8.175917 7.465758 1.098865 1.790384 0.000000 3.234164 4.311408 5.707896 3.720337 6.256473 6.561202 2.020419 7.923653 8.292683 8.534104 8.187809 1.094627 1.798606 1.799275 0.000000 4.701074 4.402277 5.009399 5.405011 5.767519 5.034920 4.588489 5.981483 6.946749 6.182095 5.820199 5.356015 6.371142 5.100284 5.508686 0.000000 5.348751 4.667331 5.132991 6.218356 6.055070 4.770391 5.258212 5.625007 6.654680 5.563471 5.606177 6.252169 7.228492 6.205774 6.343176 1.499201 0.000000 6.058980 5.454026 6.066682 6.993583 7.045181 5.683699 5.753169 6.583856 7.599616 6.443197 6.640704 6.655981 7.674951 6.657651 6.568462 2.115337 1.099985 0.000000 5.972410 5.813754 6.339201 6.524350 6.970459 6.377233 5.835341 7.184813 8.180614 7.358066 6.871213 6.383704 7.424505 5.943009 6.479947 1.499522 2.434191 2.680258 0.000000 5.854437 5.939116 6.491117 6.233031 6.980330 6.737965 5.739193 7.559235 8.493705 7.872465 7.169079 6.084727 7.097732 5.478858 6.238097 2.094025 3.365357 3.686575 1.096299 0.000000 6.488612 6.170542 6.454745 6.986309 7.017314 6.366002 6.539367 6.974575 8.007240 7.083301 6.549144 7.192462 8.192404 6.739872 7.388780 2.086480 2.611972 3.021100 1.098526 1.757664 0.000000 4.172672 4.178054 5.174287 4.977714 5.998454 5.399854 3.665811 6.576878 7.430032 6.856305 6.585873 4.262762 5.336015 4.113944 4.213017 1.495825 2.438571 2.629510 2.477610 2.731250 3.393071 0.000000 3.327603 3.230154 4.349113 4.287272 5.261372 4.599651 2.803345 5.878187 6.657870 6.190155 6.025792 3.657206 4.671248 3.742062 3.680079 2.088325 2.664019 3.005331 3.395159 3.667061 4.164220 1.096504 0.000000 5.050238 4.987694 6.031289 5.938171 6.943723 6.116437 4.366197 7.302521 8.179342 7.456815 7.389991 4.906991 5.987466 4.869732 4.629932 2.115588 2.574464 2.282768 2.780747 3.230196 3.735051 1.101451 1.771849 0.000000 4.758282 3.773252 4.183870 5.753752 5.252975 3.617308 4.764254 4.558992 5.534001 4.426103 4.793097 5.983231 6.837973 6.164277 6.135101 2.561652 1.517204 2.147316 3.836250 4.630020 3.996334 3.053620 2.681244 3.270808 0.000000 4.303227 3.427217 4.168523 5.414092 5.315158 3.772800 4.076816 4.933859 5.786817 4.889891 5.320334 5.290840 6.132099 5.621610 5.331131 2.898249 2.186959 2.508201 4.277762 4.970970 4.676625 2.816224 2.173604 2.933191 1.099383 0.000000 5.716278 4.608132 4.866089 6.733981 5.950886 4.043776 5.723192 4.786767 5.761881 4.398467 5.107770 6.975647 7.801275 7.219972 7.076705 3.470614 2.127607 2.442416 4.557052 5.464668 4.580409 4.016724 3.692388 4.032695 1.099164 1.767448 0.000000 4.276417 3.141562 3.253686 5.168331 4.269066 2.635230 4.584204 3.524219 4.521196 3.502264 3.708687 5.873680 6.633635 6.018854 6.216032 2.861832 2.183730 3.080188 4.178230 4.826813 4.200353 3.496714 3.003539 3.993763 1.097425 1.788596 1.778693 0.000000 7.048512 6.911102 7.581275 7.701354 8.316681 7.537161 6.674275 8.403959 9.418626 8.465853 8.186123 7.126874 8.214297 6.755952 6.998988 2.572224 3.036203 2.679627 1.520381 2.158154 2.166763 3.032147 4.051625 2.755505 4.497487 4.806230 5.024119 5.126110 0.000000 7.918370 7.843341 8.448630 8.472861 9.100833 8.431606 7.585118 9.219891 10.243967 9.291995 8.907068 7.940132 9.018787 7.463005 7.828204 3.479270 4.002175 3.692785 2.131906 2.444776 2.473641 4.010733 5.062625 3.793466 5.500717 5.877807 5.990809 6.063268 1.099083 0.000000 7.478656 7.150647 7.771958 8.241543 8.600379 7.543370 7.103927 8.363497 9.409061 8.284161 8.218036 7.702402 8.787415 7.456755 7.538136 2.912353 2.799549 2.168408 2.197738 3.094364 2.540875 3.464855 4.339847 2.990975 4.218684 4.593864 4.518491 4.982368 1.098433 1.769411 0.000000 6.887670 6.907439 7.764390 7.568342 8.534631 7.825931 6.321831 8.829036 9.796149 8.943255 8.696616 6.625903 7.723544 6.289693 6.358011 2.887781 3.490648 3.006574 2.190756 2.538913 3.097775 2.767935 3.813771 2.272998 4.793100 4.853436 5.388919 5.491528 1.099530 1.770583 1.784074 0.000000 4.217484 4.706210 5.764268 4.743310 6.379281 6.285896 3.626559 7.464831 8.230311 7.909692 7.375048 3.715569 4.790522 3.256865 3.665050 2.546256 3.833305 4.031840 2.981424 2.645098 3.980646 1.516753 2.140064 2.162269 4.497047 4.226124 5.503836 4.765765 3.530145 4.249470 4.296907 3.050078 0.000000 5.264436 5.745209 6.719382 5.694976 7.285023 7.195922 4.706719 8.302540 9.116626 8.712124 8.124939 4.666239 5.716547 4.087920 4.550290 2.885927 4.207410 4.271025 2.737115 2.208392 3.769270 2.191654 3.079726 2.535097 5.152328 5.007728 6.093305 5.492406 3.027584 3.530107 3.960847 2.479193 1.099502 0.000000 4.238530 4.901486 6.134541 4.804156 6.782508 6.722952 3.349075 7.997928 8.687248 8.458471 8.022329 3.171099 4.241837 2.861038 2.853273 3.462557 4.570195 4.636760 3.990601 3.702637 5.023778 2.132316 2.433928 2.468037 5.036952 4.538524 6.012973 5.366574 4.308002 5.043185 4.999405 3.614200 1.099266 1.771513 0.000000 3.637436 4.282794 5.226510 3.942209 5.671158 5.917612 3.317476 7.035082 7.736892 7.606121 6.858147 3.361420 4.350182 2.691819 3.620628 2.827009 4.220257 4.662662 3.329275 2.789094 4.156251 2.174341 2.501539 3.085377 4.756381 4.569953 5.829324 4.772808 4.223668 4.854198 5.033379 3.936683 1.097748 1.784469 1.779711 0.000000 3.970286 3.665733 3.946378 4.429875 4.469833 4.164446 4.309971 4.970294 5.878124 5.381770 4.622846 5.136047 6.005970 4.773606 5.605168 1.631816 2.566302 3.521366 2.518763 2.621504 2.648027 2.572360 2.704372 3.522982 3.050972 3.498155 4.026130 2.714777 3.949548 4.646554 4.382877 4.341466 3.130997 3.625558 4.076408 2.788460 0.000000 4.821381 4.236199 4.128783 5.243523 4.587152 4.054954 5.326016 4.545397 5.534567 4.829110 4.047787 6.260979 7.076560 5.934831 6.765525 2.305944 2.668412 3.715936 2.916754 3.221215 2.560670 3.573833 3.691300 4.373104 3.111439 3.872808 3.859300 2.609197 4.334232 4.931128 4.581542 4.966275 4.295972 4.676979 5.264200 3.994528 1.227114 0.000000 4.242062 4.314762 4.615695 4.419546 4.896655 5.079111 4.583230 5.829089 6.651158 6.362922 5.355485 5.108012 5.952432 4.500794 5.631028 2.326636 3.583282 4.407470 2.654011 2.239415 2.843392 3.012336 3.343079 4.009919 4.238974 4.592813 5.224787 3.926529 4.115671 4.605359 4.798936 4.445642 2.966487 3.259911 3.967952 2.354302 1.223009 2.028163 0.000000 6.065016 5.301914 5.502790 6.833229 6.320653 5.020641 6.144263 5.624043 6.705022 5.477930 5.457516 7.149786 8.103796 7.020647 7.322931 2.087177 1.098327 1.774010 2.533918 3.510077 2.229848 3.363168 3.666613 3.548511 2.150089 3.083951 2.441027 2.522341 3.218128 3.981327 2.890523 3.955232 4.613311 4.846942 5.466048 4.886427 2.777713 2.404008 3.740451 0.000000 2.196732 1.089728 2.195863 3.318036 3.317486 2.444804 2.446499 3.865933 4.378569 4.301986 4.372410 3.867287 4.392565 4.360008 4.303199 4.092974 4.103643 4.761858 5.578982 5.871921 5.987163 3.777150 2.738779 4.403971 3.041339 2.504594 3.806567 2.633538 6.506097 7.510853 6.615686 6.465704 4.578086 5.619684 4.718281 4.409971 3.744056 4.303587 4.586215 4.848372 0.000000 2.831387 2.445301 2.863442 3.410691 3.496199 3.260529 3.303253 4.273095 5.078626 4.805247 4.109990 4.303444 5.087281 4.118286 4.869760 2.310175 2.998634 3.945961 3.542701 3.636230 3.809001 2.687146 2.318821 3.692467 2.893670 3.071561 3.934819 2.363324 4.840501 5.653553 5.208947 5.048897 3.266120 4.058412 3.971547 2.822517 1.224402 2.034780 2.011501 3.453647 2.622885 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9183,1.655,.0589;2.0424,.2776,.5418;2.801,-.7707,-.1444;2.4225,2.1189,-.9384;3.4937,-.6355,-1.127;2.5933,-1.9479,.4574;1.1338,2.357,.8858;3.2314,-3.0795,-.1189;4.3236,-2.958,-.1041;2.9384,-3.9385,.4931;2.9011,-3.2235,-1.1572;.895,3.7141,.5378;1.8361,4.282,.5245;.4203,3.7825,-.4509;.2257,4.1119,1.3073;-2.2041,-.5854,-.2344;-2.1647,-1.7349,.7272;-2.995,-1.6112,1.438;-3.4759,-.6683,-1.0244;-3.4146,.108,-1.7961;-3.4396,-1.6322,-1.5502;-2.1147,.6954,.5331;-1.1258,.7022,1.0067;-2.866,.6657,1.338;-.8711,-1.9213,1.4977;-.6553,-1.0753,2.1658;-.9845,-2.8115,2.1324;-.0113,-2.0816,.8348;-4.7757,-.5306,-.2478;-5.6056,-.5901,-.9659;-4.9247,-1.3312,.4894;-4.8577,.4376,.2667;-2.2736,1.9593,-.2902;-3.2689,2.047,-.7492;-2.1438,2.8219,.3786;-1.5159,2.0222,-1.0821;-.9723,-.7042,-1.2981;-.8924,-1.8874,-1.6134;-1.2265,.0053,-2.2614;-2.3695,-2.6338,.1303;1.4861,-.0005,1.4366;.0359,-.3085,-.727; 0.5058565 0.2850280 0.2071072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2111,1.9723,.0851;2.448,.5989,.5391;3.2567,-.3781,-.1949;2.6663,2.4939,-.9063;3.9216,-.1666,-1.1825;3.1459,-1.583,.3771;1.3718,2.5923,.9233;3.8449,-2.6513,-.2468;4.9261,-2.454,-.258;3.6306,-3.5449,.3481;3.4962,-2.7918,-1.2797;1.034,3.9346,.6021;1.93,4.5713,.6024;.5576,3.9882,-.3869;.3353,4.2678,1.3761;-1.6878,-.538,-.2444;-1.5515,-1.6826,.7141;-2.4178,-1.6589,1.3919;-2.9382,-.7349,-1.048;-2.9542,.0596,-1.8029;-2.7972,-1.6786,-1.5928;-1.73,.7408,.5314;-.7568,.8355,1.027;-2.4929,.6389,1.3191;-.276,-1.7168,1.5367;-.1908,-.8564,2.2156;-.3033,-2.6193,2.1641;.6224,-1.763,.9092;-4.2492,-.7533,-.2787;-5.0651,-.8848,-1.0033;-4.315,-1.581,.4406;-4.4354,.1895,.2555;-1.9866,1.989,-.2903;-2.9771,1.9896,-.7671;-1.9465,2.8567,.3828;-1.2234,2.1214,-1.0683;-.4369,-.5349,-1.2927;-.2629,-1.696,-1.6539;-.7261,.1935,-2.2343;-1.628,-2.5965,.1095;1.9318,.2614,1.4381;.5332,-.0947,-.6853; 0.000000 1.465706 0.000000 2.587696 1.465395 0.000000 1.209182 2.393236 3.017157 0.000000 3.017825 2.391913 1.209202 2.954683 0.000000 3.687699 2.296547 1.338328 4.300939 2.245037 0.000000 1.338462 2.297685 3.691449 2.243411 4.306657 4.569346 0.000000 4.914997 3.623953 2.348628 5.319526 2.656211 1.420948 5.914467 0.000000 5.203986 4.012135 2.664638 5.478063 2.663872 2.081179 6.284462 1.099137 0.000000 5.702928 4.313499 3.234661 6.242626 3.720287 2.021089 6.564914 1.094666 1.798846 0.000000 5.119635 3.987930 2.657061 5.363469 2.661261 2.080555 6.193126 1.099196 1.789571 1.798581 0.000000 2.345964 3.623549 4.916846 2.648609 5.323768 5.912255 1.420965 7.210839 7.530165 7.921474 7.405938 0.000000 2.664891 4.006533 5.185850 2.670964 5.440593 6.277336 2.081141 7.520286 7.685901 8.296372 7.759575 1.099206 0.000000 2.649694 3.989778 5.136846 2.636125 5.404769 6.190441 2.080467 7.410101 7.784815 8.168936 7.443194 1.099027 1.789447 0.000000 3.233373 4.315621 5.708529 3.713437 6.250721 6.567280 2.021534 7.926226 8.302359 8.541285 8.178152 1.094705 1.798301 1.798880 0.000000 4.648761 4.360110 4.947306 5.346737 5.699337 4.984229 4.530221 5.922542 6.885848 6.138196 5.746701 5.303588 6.317427 5.054558 5.460199 0.000000 5.283112 4.607828 5.064322 6.152934 5.987530 4.710573 5.183071 5.566268 6.595489 5.518749 5.539401 6.184676 7.158555 6.149738 6.277339 1.499182 0.000000 6.026628 5.431495 6.029817 6.955235 7.003029 5.656023 5.714324 6.549171 7.568886 6.421023 6.587547 6.620133 7.638234 6.626306 6.534936 2.113526 1.100147 0.000000 5.926947 5.771418 6.263608 6.469606 6.884639 6.306101 5.790759 7.094056 8.088741 7.279743 6.759153 6.348665 7.387807 5.913242 6.451289 1.499423 2.434362 2.660363 0.000000 5.822658 5.912615 6.430614 6.190268 6.907409 6.682916 5.706232 7.483186 8.414521 7.808856 7.071868 6.058468 7.070826 5.456407 6.215753 2.095152 3.367160 3.667033 1.096024 0.000000 6.420815 6.102728 6.347824 6.908665 6.898973 6.261753 6.476990 6.846532 7.876042 6.968953 6.398694 7.141611 8.137936 6.694886 7.347491 2.085655 2.621757 3.008759 1.098733 1.757799 0.000000 4.153018 4.180340 5.162021 4.946397 5.974991 5.403507 3.633500 6.571996 7.425209 6.865590 6.562907 4.224266 5.298381 4.077016 4.173488 1.496314 2.436833 2.640527 2.476341 2.722433 3.391854 0.000000 3.314837 3.250345 4.367421 4.266803 5.270049 4.637085 2.761918 5.912355 6.690893 6.236799 6.046964 3.604473 4.621246 3.696910 3.618740 2.090331 2.658952 3.018934 3.395650 3.665895 4.164962 1.096175 0.000000 5.042664 5.002246 6.031982 5.916963 6.931981 6.133551 4.348378 7.310627 8.191201 7.479578 7.375112 4.880042 5.961522 4.840921 4.601162 2.116071 2.577087 2.300187 2.772839 3.208553 3.733931 1.101342 1.771437 0.000000 4.679960 3.711840 4.155748 5.688126 5.236069 3.615486 4.654002 4.586440 5.552142 4.473883 4.828689 5.876053 6.729030 6.078061 6.017862 2.560277 1.518148 2.147518 3.838254 4.634730 4.018879 3.027312 2.646702 3.242154 0.000000 4.279003 3.448495 4.233770 5.397571 5.379108 3.878382 4.000673 5.056874 5.903775 5.031751 5.436587 5.201694 6.046547 5.550151 5.219085 2.897209 2.188248 2.506391 4.267788 4.962172 4.687516 2.785072 2.143707 2.887789 1.099313 0.000000 5.632665 4.535102 4.823002 6.662588 5.921575 4.020494 5.613014 4.798007 5.765510 4.430578 5.130806 6.868890 7.689687 7.135004 6.961328 3.471224 2.130208 2.447392 4.561913 5.471738 4.606346 3.998908 3.665207 4.015478 1.099477 1.767191 0.000000 4.141882 3.008027 3.174315 5.059059 4.219946 2.585239 4.419295 3.536900 4.512408 3.541048 3.756039 5.720675 6.475127 5.895814 6.055611 2.858022 2.184171 3.080084 4.191143 4.844469 4.237982 3.456212 2.944156 3.955042 1.096809 1.786057 1.779065 0.000000 7.021190 6.881116 7.515791 7.665652 8.241551 7.470362 6.650844 8.313743 9.331667 8.383153 8.071467 7.117890 8.204308 6.752774 6.997657 2.570743 3.021047 2.639105 1.520151 2.158929 2.166006 3.038984 4.052898 2.752382 4.473309 4.764719 5.001906 5.115008 0.000000 7.892464 7.811965 8.376348 8.437963 9.017121 8.355451 7.565442 9.114882 10.141133 9.193335 8.775443 7.937426 9.015494 7.466050 7.834216 3.478903 3.991383 3.652964 2.132607 2.446851 2.474101 4.015134 5.063889 3.785659 5.484464 5.841282 5.976221 6.064371 1.099105 0.000000 7.439213 7.106273 7.692929 8.194908 8.513258 7.461126 7.070270 8.258400 9.308481 8.185162 8.089431 7.685002 8.767947 7.446057 7.530487 2.908516 2.778772 2.123691 2.197081 3.094563 2.539301 3.475849 4.340927 3.003254 4.187255 4.547964 4.487930 4.962892 1.098550 1.769829 0.000000 6.883537 6.901351 7.726159 7.556003 8.487240 7.786683 6.320020 8.768443 9.741144 8.888992 8.611292 6.637742 7.735535 6.306602 6.375514 2.885927 3.468668 2.962880 2.189744 2.539185 3.096715 2.774789 3.813713 2.259722 4.751443 4.790853 5.348464 5.460851 1.099487 1.770657 1.784267 0.000000 4.214480 4.720762 5.753686 4.720524 6.352089 6.288659 3.621541 7.452585 8.217514 7.911041 7.341383 3.702068 4.775426 3.237167 3.655224 2.545013 3.831310 4.040201 2.983228 2.635707 3.975530 1.516266 2.139732 2.160867 4.471834 4.195341 5.485794 4.724746 3.555293 4.271380 4.324451 3.087511 0.000000 5.257795 5.750820 6.692883 5.667589 7.239742 7.180830 4.704677 8.267359 9.081121 8.691178 8.064019 4.663315 5.711442 4.078431 4.555819 2.885202 4.208508 4.276204 2.739255 2.190527 3.764275 2.191139 3.079106 2.532023 5.132380 4.975945 6.081381 5.463396 3.062758 3.560598 3.999744 2.532305 1.099333 0.000000 4.261085 4.943068 6.154026 4.803254 6.784191 6.756056 3.372453 8.017224 8.709111 8.490378 8.018288 3.176988 4.244453 2.853694 2.860835 3.461846 4.568522 4.650987 3.991321 3.690069 5.019520 2.132165 2.432312 2.468627 5.003976 4.497714 5.988335 5.312112 4.332717 5.064192 5.030574 3.650305 1.098892 1.770956 0.000000 3.626064 4.287230 5.204010 3.910807 5.631900 5.907796 3.305055 7.010059 7.707611 7.594323 6.816018 3.342696 4.328670 2.668628 3.607184 2.822479 4.213641 4.665795 3.331586 2.790392 4.146236 2.172904 2.502336 3.083669 4.734449 4.551634 5.811067 4.733439 4.247699 4.878542 5.053940 3.975086 1.097852 1.784289 1.780272 0.000000 3.898228 3.600462 3.856477 4.353419 4.375352 4.089368 4.238111 4.889447 5.789231 5.319450 4.534582 5.072480 5.938613 4.718937 5.548398 1.632100 2.566571 3.520627 2.521287 2.636409 2.639894 2.574312 2.713234 3.525166 3.070552 3.531620 4.038822 2.734703 3.950981 4.650483 4.374767 4.348561 3.126792 3.619743 4.073059 2.779340 0.000000 4.754095 4.174299 4.031541 5.166649 4.480084 3.969579 5.263475 4.445959 5.426678 4.752432 3.933351 6.202843 7.012807 5.881282 6.716092 2.314758 2.696026 3.731224 2.906626 3.216750 2.535072 3.586948 3.720207 4.389036 3.190672 3.960216 3.928255 2.712496 4.320995 4.913530 4.562851 4.960928 4.290724 4.662360 5.264088 3.979693 1.228385 0.000000 4.143808 4.234477 4.510998 4.308579 4.778823 4.996771 4.486218 5.739119 6.546978 6.294861 5.258434 5.013854 5.853831 4.411463 5.546300 2.327920 3.590822 4.409314 2.676301 2.273391 2.864455 2.992679 3.324031 3.993262 4.251086 4.603275 5.237925 3.940492 4.139191 4.637312 4.814918 4.467355 2.931170 3.231969 3.928267 2.307259 1.225030 2.030183 0.000000 5.967708 5.197027 5.373508 6.736849 6.194506 4.887635 6.048557 5.484756 6.565972 5.348737 5.312728 7.069973 8.017514 6.955784 7.251031 2.089651 1.098499 1.774068 2.553878 3.531428 2.260012 3.365474 3.657783 3.560768 2.153721 3.086890 2.444667 2.529543 3.227858 3.997765 2.891470 3.957879 4.616924 4.860209 5.469420 4.879514 2.763262 2.405060 3.753804 0.000000 2.199017 1.090201 2.197905 3.319561 3.318059 2.449766 2.451891 3.870692 4.383609 4.308295 4.376660 3.872683 4.390214 4.371341 4.313238 4.070775 4.054270 4.754929 5.557964 5.866672 5.942490 3.802724 2.779827 4.442441 2.966055 2.521869 3.717699 2.468279 6.494808 7.498765 6.588777 6.476524 4.618032 5.652238 4.784505 4.438128 3.701646 4.267172 4.533833 4.754498 0.000000 2.771504 2.376218 2.781777 3.361472 3.425390 3.188998 3.242036 4.206636 5.004655 4.750306 4.050521 4.259490 5.037947 4.093904 4.829052 2.307287 2.970860 3.933196 3.548599 3.665367 3.797853 2.701920 2.336969 3.703128 2.867588 3.085380 3.897713 2.309404 4.844683 5.662753 5.194387 5.064863 3.293542 4.083345 4.000127 2.853649 1.226311 2.033792 2.017032 3.400275 2.567408 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8963,1.6534,.067;2.0337,.2782,.555;2.776,-.7705,-.1498;2.3923,2.1178,-.9332;3.4594,-.6299,-1.1374;2.5778,-1.9505,.4497;1.0979,2.3507,.8843;3.2035,-3.0799,-.1437;4.296,-2.9591,-.1519;2.9238,-3.9416,.4707;2.8514,-3.2205,-1.1754;.8569,3.7052,.5289;1.7953,4.2775,.5206;.3909,3.7682,-.4645;.179,4.105,1.2899;-2.1672,-.585,-.2308;-2.1168,-1.7129,.7555;-2.983,-1.6123,1.4263;-3.424,-.7133,-1.0384;-3.3801,.0619,-1.812;-3.3465,-1.6774,-1.5597;-2.1238,.7119,.5142;-1.1492,.7502,1.0143;-2.8964,.6827,1.2986;-.8513,-1.8165,1.5877;-.7098,-.948,2.2466;-.9453,-2.6994,2.2361;.045,-1.9405,.9679;-4.7372,-.6213,-.2783;-5.5564,-.7128,-1.0054;-4.8648,-1.4248,.4599;-4.8597,.3448,.2321;-2.2878,1.9549,-.3387;-3.2732,2.0133,-.8224;-2.1907,2.8336,.3139;-1.513,2.0146,-1.1141;-.9135,-.6948,-1.27;-.8194,-1.8736,-1.6023;-1.1458,.0291,-2.2305;-2.2539,-2.6336,.1722;1.4903,-.0006,1.458;.0818,-.309,-.6662; 0.5065221 0.2894117 0.2103848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1818,1.9756,.0686;2.4229,.6055,.5317;3.2352,-.371,-.2007;2.6509,2.4977,-.9155;3.8967,-.1602,-1.1903;3.1361,-1.5738,.3779;1.348,2.6036,.9069;3.8377,-2.6408,-.2449;4.9174,-2.4362,-.2666;3.6351,-3.5324,.3572;3.4814,-2.7908,-1.2739;1.0331,3.9528,.5915;1.9395,4.5746,.5969;.5602,4.0204,-.3983;.3383,4.2944,1.3655;-1.6784,-.5458,-.2379;-1.5517,-1.6943,.7183;-2.4145,-1.6609,1.3998;-2.9252,-.7377,-1.0498;-2.9228,.0453,-1.8165;-2.7915,-1.6908,-1.5801;-1.7184,.732,.5417;-.7429,.8277,1.0317;-2.4755,.6256,1.3344;-.2731,-1.7485,1.5355;-.1719,-.8914,2.2162;-.3105,-2.6521,2.161;.6217,-1.8065,.9043;-4.2452,-.7273,-.2957;-5.0544,-.8557,-1.0282;-4.3321,-1.5449,.4326;-4.4239,.2248,.2243;-1.9837,1.9843,-.2713;-2.9795,1.9881,-.7366;-1.9364,2.8488,.405;-1.2294,2.1201,-1.0572;-.4239,-.5484,-1.281;-.2535,-1.7104,-1.6412;-.7079,.1817,-2.2232;-1.6429,-2.606,.1123;1.9182,.2734,1.4393;.5496,-.1149,-.6717; 0.000000 1.466240 0.000000 2.586301 1.466183 0.000000 1.208848 2.393128 3.013651 0.000000 3.014570 2.392392 1.208883 2.948216 0.000000 3.688467 2.298151 1.338416 4.299521 2.244176 0.000000 1.338755 2.299773 3.692818 2.242787 4.304994 4.574729 0.000000 4.914463 3.625337 2.348834 5.316300 2.655374 1.420798 5.918583 0.000000 5.201920 4.013885 2.664384 5.468216 2.659912 2.081403 6.286302 1.099145 0.000000 5.703839 4.315311 3.235052 6.241072 3.719553 2.021280 6.571469 1.094708 1.798634 0.000000 5.119522 3.989325 2.658485 5.365261 2.664473 2.080550 6.197291 1.099264 1.789567 1.798363 0.000000 2.345659 3.624904 4.916537 2.646825 5.319002 5.917073 1.420892 7.213973 7.526176 7.928052 7.412772 0.000000 2.663158 3.998981 5.174348 2.665852 5.426107 6.267581 2.081049 7.508256 7.665782 8.285890 7.754044 1.099199 0.000000 2.651222 3.999615 5.145872 2.637700 5.407175 6.207553 2.081232 7.425532 7.790435 8.189744 7.462741 1.099038 1.788853 0.000000 3.233728 4.318488 5.710634 3.712034 6.248025 6.575650 2.022016 7.933278 8.302585 8.552503 8.188097 1.094746 1.798050 1.798656 0.000000 4.620868 4.328840 4.916904 5.335300 5.669033 4.961397 4.515352 5.900573 6.861427 6.124358 5.721564 5.317681 6.324929 5.088000 5.483276 0.000000 5.275291 4.595796 5.050765 6.156639 5.973393 4.701656 5.188011 5.556006 6.585568 5.514736 5.522922 6.211825 7.176484 6.193940 6.313160 1.499791 0.000000 6.010078 5.412047 6.012009 6.950731 6.985103 5.644486 5.708288 6.538708 7.558720 6.417731 6.571598 6.637192 7.647394 6.660252 6.560863 2.113581 1.099968 0.000000 5.890108 5.736493 6.229457 6.448148 6.847743 6.283021 5.766477 7.071531 8.062532 7.268277 6.731209 6.353110 7.388945 5.933942 6.465758 1.500103 2.434664 2.667113 0.000000 5.773769 5.865556 6.380102 6.155705 6.851303 6.644326 5.674613 7.442429 8.368313 7.780185 7.025017 6.059386 7.069725 5.472147 6.230198 2.095169 3.366160 3.676105 1.095828 0.000000 6.394842 6.076408 6.321880 6.899663 6.872196 6.243687 6.462354 6.828739 7.855440 6.960319 6.375924 7.154956 8.147181 6.726715 7.368536 2.085975 2.611419 3.003758 1.098895 1.757019 0.000000 4.120866 4.143297 5.128993 4.932779 5.943552 5.376799 3.610915 6.547177 7.397648 6.846910 6.537913 4.236333 5.305518 4.109647 4.195172 1.497465 2.438451 2.635678 2.479760 2.735583 3.394667 0.000000 3.286183 3.212819 4.333776 4.254289 5.238300 4.608861 2.746138 5.885811 6.661696 6.215565 6.021117 3.621368 4.628574 3.733177 3.646757 2.091328 2.666977 3.020346 3.397806 3.670996 4.166637 1.095795 0.000000 5.011447 4.963800 5.996833 5.903148 6.899031 6.102611 4.325983 7.281476 8.160422 7.455438 7.345649 4.892085 5.969157 4.872641 4.623767 2.116524 2.571913 2.288198 2.782962 3.234945 3.736249 1.101276 1.770365 0.000000 4.695468 3.717229 4.149772 5.708632 5.228838 3.604619 4.686613 4.567816 5.537355 4.454805 4.803679 5.924756 6.764519 6.141278 6.076224 2.562524 1.518409 2.147414 3.839142 4.634064 4.006550 3.038054 2.666761 3.244571 0.000000 4.286167 3.436762 4.209606 5.409437 5.356569 3.845505 4.029781 5.019428 5.869602 4.992486 5.397692 5.249536 6.079214 5.612253 5.279832 2.900295 2.189126 2.507525 4.274420 4.970639 4.681134 2.798378 2.164319 2.895700 1.099245 0.000000 5.657253 4.553880 4.832490 6.689936 5.928025 4.027521 5.652025 4.795411 5.768114 4.426847 5.118203 6.920463 7.728740 7.199328 7.021951 3.473053 2.130536 2.447113 4.561817 5.469895 4.590704 4.007022 3.683884 4.014119 1.099510 1.767019 0.000000 4.175645 3.033246 3.179933 5.094652 4.221771 2.579379 4.469467 3.515586 4.496729 3.515530 3.727070 5.782402 6.522940 5.971053 6.124867 2.860879 2.184250 3.079785 4.188242 4.836886 4.223234 3.471560 2.969407 3.961371 1.096601 1.785586 1.778561 0.000000 6.981680 6.850155 7.489513 7.638145 8.210533 7.460130 6.619981 8.306477 9.320647 8.390147 8.056961 7.109875 8.194923 6.755953 6.998978 2.573830 3.036130 2.664146 1.520285 2.158354 2.165959 3.035691 4.055314 2.760263 4.491486 4.788303 5.022083 5.127521 0.000000 7.847380 7.776823 8.344936 8.404182 8.979576 8.341282 7.530051 9.103294 10.124968 9.197401 8.755805 7.924817 9.002430 7.463051 7.831695 3.481074 4.002800 3.675971 2.132608 2.444762 2.474408 4.014289 5.066146 3.798273 5.498225 5.862264 5.991835 6.071005 1.099078 0.000000 7.413262 7.089712 7.683957 8.180632 8.500849 7.468395 7.049677 8.270734 9.318579 8.211694 8.094067 7.683438 8.764023 7.456404 7.535331 2.913719 2.798984 2.150808 2.197410 3.094091 2.538827 3.468099 4.343971 2.995183 4.211018 4.573290 4.515028 4.983056 1.098428 1.769447 0.000000 6.835510 6.864300 7.694031 7.517882 8.448804 7.772520 6.280042 8.757071 9.725330 8.892838 8.592531 6.619024 7.717014 6.295673 6.367344 2.888817 3.489489 2.995899 2.189948 2.539770 3.096803 2.770869 3.816389 2.277978 4.779362 4.826260 5.380228 5.481502 1.099442 1.770281 1.784343 0.000000 4.179351 4.686664 5.726278 4.707306 6.326395 6.268519 3.587736 7.435178 8.195519 7.899426 7.326236 3.704137 4.780706 3.260904 3.661669 2.548693 3.833790 4.033035 2.983524 2.651278 3.983941 1.516435 2.138953 2.160143 4.486082 4.211862 5.496493 4.747677 3.530921 4.250594 4.297177 3.048909 0.000000 5.223690 5.718942 6.668972 5.656254 7.218238 7.164445 4.669765 8.254846 9.063970 8.684763 8.054077 4.660986 5.715311 4.095634 4.554794 2.891703 4.208909 4.265930 2.744181 2.223445 3.778989 2.191354 3.078226 2.529714 5.142870 4.989243 6.086868 5.482674 3.028115 3.532323 3.959637 2.473618 1.099106 0.000000 4.223089 4.904282 6.122036 4.786469 6.754537 6.729764 3.331476 7.993621 8.680780 8.471326 7.998420 3.173536 4.247078 2.872431 2.861248 3.464548 4.570055 4.642734 3.994573 3.710485 5.027875 2.132298 2.429333 2.469204 5.017928 4.514658 5.998814 5.335189 4.313889 5.049694 5.004474 3.620167 1.098610 1.769817 0.000000 3.595091 4.261286 5.183872 3.901267 5.612021 5.895954 3.276355 7.000151 7.692083 7.590467 6.808432 3.346068 4.336230 2.692271 3.613214 2.824851 4.219667 4.662270 3.322983 2.783657 4.151648 2.173110 2.504106 3.083188 4.754269 4.571916 5.828759 4.763628 4.216891 4.846286 5.027758 3.929252 1.097771 1.784063 1.780150 0.000000 3.870629 3.566780 3.819443 4.343653 4.339024 4.059209 4.226300 4.859362 5.755221 5.297535 4.503281 5.088219 5.946200 4.756272 5.571180 1.631453 2.565506 3.519396 2.519014 2.623656 2.645719 2.576332 2.709974 3.525226 3.065241 3.522978 4.035482 2.729767 3.950292 4.647526 4.382115 4.343212 3.141190 3.641534 4.082993 2.796373 0.000000 4.737194 4.153101 4.005078 5.164412 4.453232 3.947769 5.260077 4.421936 5.399507 4.736522 3.905304 6.221935 7.022807 5.920306 6.741580 2.314239 2.693027 3.730865 2.904087 3.199738 2.538774 3.588406 3.718329 4.387251 3.176973 3.944216 3.917401 2.693474 4.325549 4.914738 4.578474 4.961578 4.303641 4.682723 5.273063 3.995777 1.228452 0.000000 4.101356 4.191833 4.465957 4.284412 4.731461 4.962268 4.459819 5.704667 6.505830 6.270165 5.223666 5.017482 5.853167 4.435618 5.557722 2.326434 3.589332 4.408294 2.671734 2.256019 2.874180 2.994795 3.318583 3.997211 4.247671 4.598582 5.235337 3.937262 4.129614 4.625561 4.813402 4.449782 2.947386 3.260804 3.940812 2.321394 1.225336 2.031088 0.000000 5.968366 5.198158 5.374919 6.748466 6.194085 4.896424 6.059464 5.492371 6.573467 5.364342 5.311688 7.099924 8.039266 7.001749 7.287826 2.090065 1.098554 1.773757 2.546628 3.519604 2.240731 3.366428 3.666857 3.553861 2.153430 3.087146 2.444285 2.528897 3.235410 4.000311 2.908596 3.969889 4.618918 4.859274 5.470514 4.886176 2.767821 2.409776 3.754970 0.000000 2.201282 1.090320 2.199871 3.321100 3.319260 2.453988 2.457334 3.874766 4.387187 4.313147 4.381109 3.878162 4.382949 4.388771 4.320892 4.052133 4.053610 4.744976 5.538586 5.838444 5.929239 3.773702 2.748633 4.409012 2.983185 2.515708 3.747842 2.508556 6.480635 7.482014 6.586750 6.457603 4.591117 5.626881 4.749712 4.421582 3.682509 4.259264 4.507650 4.767984 0.000000 2.753632 2.340242 2.738686 3.361713 3.387414 3.149651 3.243430 4.168265 4.962915 4.717916 4.014752 4.286703 5.052990 4.144411 4.861816 2.310340 2.973499 3.932738 3.550276 3.659703 3.804093 2.708037 2.336822 3.704546 2.866609 3.076276 3.898835 2.313100 4.848295 5.663936 5.205256 5.064934 3.314307 4.108621 4.015291 2.882463 1.227517 2.032358 2.018994 3.409872 2.545660 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8753,1.6529,.0591;2.0138,.2793,.5529;2.7585,-.7688,-.1519;2.3877,2.1185,-.9318;3.4402,-.6276,-1.1401;2.5688,-1.9485,.4511;1.0833,2.3573,.8769;3.1958,-3.0765,-.1432;4.2876,-2.9507,-.1602;2.9253,-3.938,.4758;2.8367,-3.2226,-1.1718;.8689,3.7185,.5305;1.8177,4.2734,.5305;.4088,3.7986,-.4644;.1953,4.126,1.2913;-2.1546,-.59,-.2267;-2.1177,-1.7237,.7545;-2.9804,-1.6135,1.4279;-3.4063,-.709,-1.0447;-3.3422,.0549,-1.8277;-3.3382,-1.6806,-1.5537;-2.1076,.704,.5256;-1.1311,.7397,1.0216;-2.8758,.6695,1.3139;-.852,-1.8522,1.5835;-.6938,-.99,2.2468;-.9588,-2.737,2.2275;.0407,-1.9881,.9612;-4.7273,-.5873,-.3021;-5.5386,-.6729,-1.0385;-4.878,-1.3807,.4425;-4.8404,.3862,.1962;-2.2762,1.9542,-.3159;-3.2659,2.0196,-.7895;-2.1712,2.8274,.3425;-1.5087,2.0183,-1.0981;-.8965,-.7055,-1.2589;-.8079,-1.8843,-1.593;-1.1205,.0226,-2.2186;-2.2703,-2.6394,.1671;1.4802,.0041,1.4631;.1016,-.3302,-.6507; 0.5049722 0.2916787 0.2112324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1683,1.977,.061;2.4074,.6038,.5178;3.2119,-.3695,-.2292;2.6307,2.4987,-.926;3.8574,-.1551,-1.2281;3.1416,-1.5697,.3589;1.327,2.6011,.8955;3.8424,-2.6319,-.2726;4.9183,-2.4129,-.3239;3.6683,-3.5213,.3415;3.462,-2.7961,-1.2909;1.0187,3.9533,.5871;1.9279,4.5709,.6014;.5514,4.0314,-.4045;.3216,4.2934,1.3597;-1.6676,-.5457,-.226;-1.5636,-1.695,.7336;-2.4368,-1.6525,1.401;-2.9042,-.7338,-1.0545;-2.8875,.047,-1.8232;-2.7668,-1.6888,-1.5808;-1.7112,.734,.5514;-.7405,.8279,1.0502;-2.4753,.6295,1.3375;-.2997,-1.7637,1.5724;-.1976,-.9055,2.2516;-.3605,-2.6643,2.2002;.605,-1.8369,.9573;-4.2347,-.7185,-.3192;-5.0335,-.8464,-1.0631;-4.3339,-1.5348,.4091;-4.4191,.2348,.1964;-1.9664,1.9862,-.2652;-2.9605,1.995,-.7337;-1.9169,2.8514,.4093;-1.2089,2.1161,-1.0491;-.4027,-.5585,-1.2541;-.239,-1.7243,-1.6087;-.6744,.1734,-2.2001;-1.6547,-2.6064,.1272;1.9349,.2771,1.4444;.5757,-.135,-.6396; 0.000000 1.466751 0.000000 2.584420 1.467128 0.000000 1.208413 2.392677 3.008284 0.000000 3.010111 2.392992 1.208457 2.939186 0.000000 3.689898 2.299714 1.338441 4.297001 2.243198 0.000000 1.339296 2.301975 3.693530 2.242373 4.302260 4.580026 0.000000 4.914824 3.626779 2.349011 5.312064 2.654718 1.420542 5.922464 0.000000 5.194383 4.014146 2.663882 5.451545 2.653413 2.081735 6.286839 1.099136 0.000000 5.706077 4.317071 3.235399 6.238850 3.718934 2.021406 6.578107 1.094758 1.798311 0.000000 5.126746 3.992825 2.660471 5.372063 2.671148 2.080422 6.202258 1.099364 1.789609 1.798091 0.000000 2.346077 3.626600 4.915561 2.646485 5.313390 5.921375 1.420786 7.216414 7.520956 7.934059 7.419608 0.000000 2.660536 3.996869 5.171686 2.668553 5.422706 6.264180 2.080395 7.503978 7.653263 8.281314 7.759343 1.099239 0.000000 2.655470 4.005430 5.145515 2.635220 5.397628 6.218070 2.082651 7.432821 7.784890 8.204487 7.474709 1.099034 1.788251 0.000000 3.234605 4.321179 5.711481 3.711796 6.244036 6.582611 2.022434 7.938513 8.302917 8.561888 8.194433 1.094779 1.797825 1.798370 0.000000 4.600079 4.298938 4.882717 5.313567 5.628719 4.951743 4.486412 5.891937 6.846196 6.135785 5.701843 5.302721 6.308161 5.089768 5.467104 0.000000 5.278499 4.593501 5.048711 6.158985 5.967118 4.721815 5.180498 5.578130 6.606745 5.555345 5.528791 6.212289 7.174238 6.209611 6.309272 1.500783 0.000000 6.014619 5.416458 6.017649 6.951763 6.983668 5.675597 5.702129 6.571872 7.592886 6.472053 6.584099 6.635335 7.643370 6.670488 6.554720 2.112776 1.099922 0.000000 5.858567 5.698648 6.182256 6.410958 6.788497 6.264842 5.729474 7.051998 8.033942 7.274331 6.696034 6.328760 7.364224 5.922044 6.442653 1.500270 2.432702 2.663060 0.000000 5.730298 5.816081 6.318009 6.104603 6.774115 6.612575 5.628216 7.407641 8.320452 7.771571 6.977317 6.027228 7.037979 5.451045 6.201770 2.095359 3.365169 3.672482 1.095875 0.000000 6.363042 6.035925 6.269906 6.862675 6.808504 6.219768 6.426040 6.803092 7.820750 6.961523 6.333033 7.131840 8.123213 6.716718 7.346577 2.085696 2.608412 3.000232 1.099035 1.756848 0.000000 4.103143 4.120809 5.105251 4.914128 5.913186 5.375305 3.582589 6.546007 7.390449 6.862177 6.528143 4.221103 5.288470 4.111672 4.177994 1.497931 2.440203 2.635054 2.481210 2.737563 3.395603 0.000000 3.280195 3.200493 4.323437 4.249886 5.224694 4.614949 2.728052 5.892637 6.664314 6.233382 6.022870 3.616207 4.618629 3.747930 3.637779 2.091710 2.672606 3.025412 3.398580 3.670964 4.166754 1.095396 0.000000 5.000761 4.951111 5.983028 5.889648 6.877536 6.110996 4.305730 7.289892 8.165884 7.480934 7.341273 4.880398 5.955202 4.875217 4.609470 2.116154 2.568877 2.283209 2.786456 3.240269 3.738463 1.101251 1.769573 0.000000 4.729439 3.747763 4.185768 5.744291 5.264141 3.654137 4.706930 4.616756 5.589676 4.510928 4.838788 5.949177 6.784723 6.181840 6.092609 2.566912 1.518528 2.146930 3.839874 4.637437 4.004324 3.045190 2.680238 3.242858 0.000000 4.324893 3.474268 4.250488 5.448389 5.395780 3.895429 4.056985 5.066944 5.922695 5.043398 5.432872 5.278019 6.101816 5.655822 5.300334 2.903232 2.189405 2.509067 4.276085 4.974600 4.679843 2.805229 2.177804 2.894734 1.099206 0.000000 5.701922 4.601342 4.891822 6.736204 5.986587 4.105259 5.680974 4.876458 5.856589 4.518811 5.178388 6.949556 7.755078 7.242076 7.041398 3.476110 2.130277 2.444128 4.559599 5.470357 4.586644 4.011372 3.696302 4.008241 1.099491 1.767080 0.000000 4.218119 3.065765 3.218218 5.142689 4.264047 2.619918 4.496697 3.553238 4.536280 3.549646 3.759857 5.816700 6.552611 6.024401 6.150013 2.869151 2.184738 3.079568 4.192634 4.845387 4.222831 3.484045 2.986673 3.964322 1.096411 1.785204 1.778078 0.000000 6.957608 6.823999 7.455315 7.606038 8.162420 7.456186 6.589935 8.300793 9.308514 8.411251 8.031155 7.088394 8.173330 6.743522 6.978419 2.574558 3.032571 2.657783 1.520246 2.159379 2.165172 3.039015 4.059082 2.767201 4.489446 4.789751 5.014285 5.128624 0.000000 7.816719 7.744036 8.301188 8.363506 8.919248 8.329368 7.495145 9.088193 10.101436 9.211362 8.719329 7.898726 8.976619 7.444299 7.808055 3.481424 3.998541 3.669401 2.132324 2.445653 2.473025 4.017706 5.069468 3.806038 5.495156 5.863138 5.982571 6.070898 1.099035 0.000000 7.398056 7.073211 7.661839 8.158182 8.466412 7.475743 7.027557 8.277682 9.322603 8.245299 8.078119 7.668133 8.747920 7.450457 7.519633 2.913810 2.793769 2.143927 2.197173 3.094697 2.537560 3.470689 4.348052 3.000060 4.204805 4.571534 4.502395 4.978355 1.098436 1.769413 0.000000 6.815216 6.844052 7.666706 7.488946 8.407207 7.774794 6.253437 8.757307 9.719460 8.918218 8.573769 6.599228 7.697454 6.283383 6.348274 2.891049 3.488015 2.990361 2.190393 2.541586 3.096569 2.776330 3.822693 2.288330 4.780919 4.831648 5.375163 5.487463 1.099338 1.769960 1.784315 0.000000 4.147543 4.653421 5.689031 4.672514 6.279216 6.255072 3.545671 7.420827 8.170317 7.902494 7.306794 3.675190 4.753711 3.246775 3.633058 2.549759 3.835420 4.029551 2.983414 2.652563 3.984570 1.516560 2.138826 2.160571 4.496251 4.221893 5.503079 4.766768 3.530331 4.250559 4.296091 3.048954 0.000000 5.189988 5.684709 6.628988 5.617078 7.165936 7.151006 4.626419 8.240157 9.037290 8.690559 8.032017 4.627442 5.684540 4.072864 4.520753 2.895615 4.209506 4.258550 2.748236 2.233207 3.784963 2.191411 3.077732 2.527767 5.150319 4.995778 6.089056 5.500472 3.026319 3.532672 3.956190 2.467991 1.098949 0.000000 4.192212 4.874765 6.089863 4.752664 6.712866 6.718483 3.289656 7.981305 8.658546 8.474072 7.982313 3.140633 4.216179 2.854295 2.827332 3.465024 4.571604 4.641002 3.996427 3.713601 5.029559 2.132178 2.426756 2.471869 5.026697 4.523746 6.004409 5.351666 4.318238 5.055211 5.008015 3.626727 1.098217 1.768826 0.000000 3.557669 4.221360 5.137495 3.860544 5.554980 5.873252 3.232224 6.975841 7.653784 7.582933 6.782749 3.318814 4.311577 2.679955 3.589632 2.823715 4.222324 4.659730 3.316075 2.774593 4.145770 2.173480 2.507110 3.083708 4.769881 4.587698 5.842068 4.789756 4.209897 4.837820 5.022008 3.923762 1.097762 1.783856 1.780062 0.000000 3.842902 3.519535 3.761820 4.319163 4.279194 4.023243 4.194669 4.825282 5.711129 5.281752 4.465876 5.076060 5.931729 4.764300 5.558556 1.630075 2.567120 3.519118 2.515561 2.620102 2.640693 2.577223 2.710319 3.524654 3.074415 3.528744 4.045742 2.745858 3.947640 4.643696 4.378741 4.343332 3.146131 3.651496 4.084963 2.800986 0.000000 4.720430 4.116513 3.955666 5.151185 4.403122 3.914595 5.237583 4.389436 5.359365 4.722242 3.866160 6.215983 7.014991 5.933148 6.733414 2.311238 2.691061 3.727502 2.896773 3.193450 2.528149 3.588334 3.719557 4.384238 3.181923 3.946395 3.925046 2.703572 4.317404 4.904654 4.568954 4.956752 4.307693 4.690986 5.274911 4.000340 1.229505 0.000000 4.055405 4.131544 4.391158 4.237166 4.646445 4.914154 4.413841 5.655662 6.441046 6.242538 5.172449 4.992271 5.827411 4.428365 5.535262 2.323963 3.590001 4.405496 2.666008 2.248568 2.868726 2.993285 3.316200 3.995742 4.257293 4.605306 5.245339 3.955636 4.124222 4.618970 4.808087 4.446325 2.949434 3.270323 3.940114 2.320523 1.226566 2.034831 0.000000 5.968845 5.192216 5.367930 6.748026 6.182925 4.912549 6.049680 5.511695 6.591299 5.405263 5.312924 7.098482 8.035825 7.014965 7.282370 2.090783 1.098535 1.773279 2.542475 3.516345 2.235132 3.367678 3.671864 3.551013 2.152880 3.086946 2.444506 2.527338 3.228002 3.991363 2.899293 3.964745 4.619847 4.859987 5.471421 4.887213 2.769385 2.407425 3.755642 0.000000 2.203994 1.090230 2.202201 3.322380 3.320368 2.458741 2.464038 3.879270 4.389025 4.318393 4.388406 3.884376 4.375777 4.407581 4.329018 4.055329 4.078499 4.778861 5.539250 5.829755 5.926407 3.781565 2.759826 4.425548 3.028977 2.568653 3.806836 2.544592 6.493510 7.490591 6.606984 6.475561 4.589531 5.626708 4.747098 4.413923 3.666640 4.248881 4.483464 4.789068 0.000000 2.736294 2.289182 2.678195 3.352742 3.334046 3.104730 3.225954 4.128017 4.913903 4.689722 3.979477 4.291243 5.051128 4.173008 4.865429 2.317871 2.982631 3.942420 3.555374 3.664463 3.804296 2.720914 2.348399 3.715109 2.883048 3.090420 3.916412 2.333950 4.856285 5.670037 5.211850 5.077791 3.331927 4.129221 4.028873 2.901724 1.230563 2.031995 2.023144 3.416279 2.521920 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8648,1.6557,.0661;1.9996,.279,.5539;2.7413,-.7648,-.1621;2.3753,2.122,-.925;3.4126,-.6183,-1.1562;2.5783,-1.9442,.4493;1.0603,2.3558,.8762;3.2089,-3.0668,-.1508;4.2982,-2.9262,-.1919;2.9641,-3.9282,.4789;2.83,-3.2251,-1.1706;.8533,3.7197,.5362;1.8041,4.2711,.5503;.4048,3.8097,-.4631;.173,4.125,1.2921;-2.138,-.5927,-.2217;-2.1281,-1.7258,.7624;-3.0041,-1.6069,1.4169;-3.3747,-.7098,-1.063;-3.2929,.0514,-1.8471;-3.2996,-1.6831,-1.5678;-2.0993,.7031,.5288;-1.1305,.7382,1.0387;-2.8784,.6701,1.3064;-.8826,-1.8665,1.6195;-.7276,-1.0035,2.2825;-1.0153,-2.747,2.2647;.0219,-2.0171,1.0184;-4.7095,-.584,-.3463;-5.5063,-.6705,-1.0983;-4.8756,-1.3754,.397;-4.8315,.3907,.1472;-2.2543,1.9526,-.3165;-3.2395,2.0223,-.7985;-2.1512,2.8263,.3408;-1.48,2.0116,-1.0925;-.8648,-.7175,-1.232;-.7807,-1.8992,-1.5606;-1.0719,.0116,-2.1963;-2.2768,-2.6411,.1735;1.4937,.0066,1.4805;.1339,-.3518,-.613; 0.5036727 0.2934702 0.2123987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1579,1.9773,.0644;2.3924,.6,.5102;3.2069,-.3668,-.2342;2.6317,2.5102,-.9113;3.8466,-.1512,-1.2365;3.142,-1.5677,.3537;1.3228,2.5983,.9082;3.8459,-2.6271,-.2788;4.9207,-2.4038,-.3323;3.6766,-3.517,.336;3.4641,-2.7934,-1.2962;1.0218,3.9559,.6172;1.9353,4.5672,.6335;.5491,4.0487,-.3706;.3315,4.2913,1.398;-1.6694,-.5488,-.2296;-1.5662,-1.6893,.7403;-2.4373,-1.6382,1.4098;-2.9087,-.7411,-1.0531;-2.8947,.0365,-1.8254;-2.7735,-1.6985,-1.5755;-1.7063,.7379,.5363;-.7346,.8314,1.0338;-2.4706,.644,1.3236;-.3003,-1.7535,1.5755;-.1937,-.887,2.2435;-.3638,-2.646,2.2142;.6027,-1.8381,.9587;-4.236,-.7225,-.3122;-5.0376,-.854,-1.0524;-4.3318,-1.5356,.42;-4.4187,.2329,.2001;-1.9544,1.984,-.2918;-2.9493,1.9951,-.7585;-1.8974,2.8552,.3746;-1.1974,2.102,-1.0781;-.4084,-.5748,-1.26;-.2539,-1.7438,-1.6057;-.6771,.1528,-2.2089;-1.6611,-2.606,.1424;1.9322,.2735,1.4425;.5764,-.1544,-.6535; 0.000000 1.466458 0.000000 2.585391 1.467065 0.000000 1.208531 2.393074 3.011104 0.000000 3.012360 2.393759 1.208510 2.943585 0.000000 3.690418 2.299053 1.338639 4.300041 2.243192 0.000000 1.339773 2.301165 3.694109 2.243102 4.304494 4.579581 0.000000 4.915996 3.626212 2.349261 5.316581 2.654677 1.420459 5.922761 0.000000 5.194610 4.015610 2.663852 5.451794 2.654340 2.081705 6.285245 1.099116 0.000000 5.706731 4.316161 3.235589 6.242951 3.718898 2.021286 6.577531 1.094769 1.798257 0.000000 5.129980 3.990894 2.661264 5.382303 2.670415 2.080452 6.206014 1.099367 1.789621 1.798029 0.000000 2.347638 3.626559 4.917875 2.649204 5.318270 5.922450 1.420719 7.219005 7.519900 7.935426 7.428267 0.000000 2.661068 3.995332 5.168635 2.665128 5.423430 6.258775 2.080203 7.499383 7.644645 8.274955 7.761439 1.099286 0.000000 2.658712 4.008418 5.155566 2.645172 5.409520 6.228387 2.082745 7.446075 7.794097 8.217099 7.494597 1.099024 1.788503 0.000000 3.235553 4.319793 5.712221 3.714294 6.247541 6.581591 2.022083 7.938887 8.299299 8.560725 8.201492 1.094791 1.797901 1.798380 0.000000 4.595201 4.285476 4.879608 5.321821 5.621195 4.952517 4.489075 5.894010 6.846948 6.140757 5.703359 5.315245 6.317608 5.106741 5.484462 0.000000 5.269759 4.578770 5.047858 6.163352 5.964264 4.725619 5.172852 5.586478 6.613739 5.566936 5.538115 6.211421 7.170522 6.215635 6.308884 1.500702 0.000000 5.999849 5.398658 6.014647 6.949260 6.978704 5.678849 5.686633 6.580908 7.600172 6.485624 6.594294 6.624750 7.630791 6.665535 6.544090 2.112863 1.099893 0.000000 5.857389 5.687209 6.181458 6.425502 6.783464 6.266814 5.736150 7.055528 8.036401 7.280167 6.699510 6.348234 7.381505 5.946769 6.467748 1.500358 2.432638 2.663287 0.000000 5.733016 5.807476 6.318553 6.123430 6.769611 6.615447 5.641151 7.410980 8.322618 7.776969 6.980210 6.055309 7.064160 5.483960 6.237157 2.095428 3.365478 3.671599 1.096042 0.000000 6.365499 6.026628 6.271927 6.882626 6.806963 6.223496 6.435088 6.808813 7.825873 6.968821 6.339135 7.154293 8.143162 6.746953 7.372934 2.086221 2.611633 3.004840 1.098971 1.757082 0.000000 4.085443 4.101088 5.094398 4.904586 5.896429 5.371676 3.574139 6.543232 7.385245 6.864346 6.523901 4.219502 5.285237 4.107386 4.185873 1.497912 2.439831 2.634984 2.481873 2.735389 3.396315 0.000000 3.258817 3.179019 4.310313 4.234914 5.206491 4.609387 2.714934 5.887687 6.656995 6.233285 6.016434 3.608511 4.609254 3.737893 3.638742 2.091609 2.670514 3.023095 3.399172 3.670554 4.167209 1.095563 0.000000 4.978652 4.930804 5.973457 5.874673 6.862498 6.110142 4.287439 7.291480 8.164743 7.488464 7.341672 4.864656 5.939698 4.856063 4.600074 2.115935 2.569537 2.283989 2.785504 3.234974 3.739460 1.101283 1.769965 0.000000 4.716435 3.731558 4.183012 5.741073 5.260355 3.657385 4.692289 4.625164 5.596566 4.523466 4.847563 5.938290 6.770244 6.178547 6.080290 2.565894 1.517968 2.146568 3.839030 4.636949 4.006068 3.043612 2.676464 3.243703 0.000000 4.299116 3.450114 4.239433 5.429232 5.382893 3.893746 4.028631 5.070274 5.923882 5.053137 5.435380 5.251264 6.072284 5.634410 5.273064 2.899676 2.187980 2.508646 4.273193 4.970366 4.679619 2.800450 2.169943 2.893891 1.099280 0.000000 5.688211 4.586649 4.892735 6.732674 5.988265 4.112764 5.661550 4.892538 5.871108 4.539950 5.195960 6.932228 7.734024 7.234254 7.019683 3.474871 2.129168 2.441775 4.558551 5.469914 4.589808 4.008525 3.690930 4.006972 1.099375 1.767488 0.000000 4.216134 3.057605 3.220142 5.149943 4.264711 2.624357 4.494742 3.559809 4.542285 3.557432 3.766317 5.819184 6.550556 6.035306 6.151097 2.869902 2.184927 3.079804 4.192890 4.847395 4.223763 3.485024 2.986652 3.967244 1.096774 1.785912 1.778518 0.000000 6.950726 6.808889 7.451714 7.614091 8.155277 7.456000 6.589135 8.303290 9.309789 8.416513 8.034179 7.098938 8.182873 6.757539 6.994630 2.573797 3.028212 2.653099 1.520192 2.159807 2.165009 3.041746 4.060237 2.767568 4.485067 4.785268 5.007606 5.125628 0.000000 7.812787 7.730574 8.299302 8.375963 8.913894 8.330231 7.497806 9.091707 10.103938 9.217205 8.723559 7.914474 8.991830 7.464077 7.829831 3.480723 3.995288 3.665941 2.131953 2.445929 2.472474 4.019493 5.070354 3.805087 5.491569 5.859012 5.977173 6.068442 1.099026 0.000000 7.388074 7.055799 7.656713 8.162840 8.458552 7.474140 7.021531 8.279730 9.323573 8.250271 8.081078 7.671795 8.750212 7.458747 7.527013 2.912797 2.788287 2.139885 2.197009 3.094992 2.537158 3.475040 4.349580 3.005143 4.199461 4.568335 4.494067 4.972975 1.098454 1.769472 0.000000 6.805377 6.828023 7.661377 7.491967 8.397973 7.773616 6.249884 8.758490 9.719033 8.922597 8.575274 6.605559 7.703694 6.290059 6.361624 2.890387 3.481819 2.981571 2.190709 2.542361 3.096674 2.779436 3.824310 2.286057 4.774746 4.824942 5.365277 5.484347 1.099332 1.770056 1.784222 0.000000 4.127704 4.631752 5.671682 4.657560 6.253221 6.245349 3.543581 7.409801 8.156059 7.896998 7.293313 3.684003 4.760065 3.245968 3.661165 2.549593 3.835291 4.030999 2.986068 2.651239 3.984934 1.516626 2.138588 2.161415 4.493498 4.215481 5.499727 4.765577 3.539964 4.259037 4.306604 3.062896 0.000000 5.173134 5.664791 6.614525 5.606811 7.142779 7.143858 4.625185 8.232209 9.026035 8.688124 8.021897 4.637503 5.693167 4.075053 4.548256 2.896505 4.211260 4.262002 2.752344 2.231011 3.786967 2.191441 3.077581 2.527831 5.149451 4.991199 6.087853 5.500811 3.039775 3.544720 3.970726 2.486695 1.099020 0.000000 4.160912 4.848412 6.066802 4.720821 6.680443 6.705127 3.274243 7.966690 8.639686 8.466163 7.965223 3.129251 4.205670 2.822292 2.842173 3.464758 4.571246 4.642555 3.999305 3.712115 5.030560 2.132043 2.425397 2.473575 5.023229 4.516563 5.999943 5.349655 4.329009 5.065105 5.020702 3.641936 1.098329 1.769221 0.000000 3.546719 4.203024 5.119069 3.854449 5.526666 5.860651 3.246972 6.959721 7.634777 7.571535 6.763297 3.351953 4.338261 2.709317 3.641633 2.823018 4.220973 4.660009 3.318450 2.775889 4.144268 2.173921 2.507715 3.084602 4.765571 4.579743 5.837578 4.786747 4.218640 4.846201 5.029998 3.937478 1.097766 1.783973 1.779808 0.000000 3.853934 3.515411 3.763675 4.345203 4.276061 4.024276 4.214957 4.824227 5.710082 5.281133 4.463140 5.108417 5.959689 4.804617 5.593802 1.628625 2.565914 3.517863 2.514358 2.622113 2.637450 2.575735 2.710172 3.523205 3.072565 3.523861 4.044962 2.746002 3.945951 4.642328 4.374814 4.343560 3.142434 3.648587 4.080935 2.796561 0.000000 4.738404 4.119909 3.969117 5.187042 4.414389 3.924571 5.259166 4.398762 5.369735 4.728969 3.875710 6.249385 7.045223 5.976893 6.766591 2.307601 2.688640 3.724511 2.891102 3.192443 2.520177 3.585588 3.718789 4.381304 3.181512 3.943831 3.926526 2.705292 4.309618 4.897131 4.558084 4.951069 4.302829 4.686388 5.270060 3.994810 1.228801 0.000000 4.066198 4.124986 4.388004 4.264884 4.636993 4.910445 4.437997 5.648919 6.433766 6.236844 5.163580 5.033515 5.864354 4.478927 5.581563 2.322609 3.589126 4.404691 2.667363 2.253558 2.867633 2.989635 3.313440 3.992048 4.254097 4.597661 5.243593 3.954119 4.126633 4.622278 4.808232 4.450731 2.942797 3.265063 3.932795 2.312754 1.225595 2.034694 0.000000 5.966335 5.181176 5.371421 6.761208 6.185626 4.918511 6.047652 5.523060 6.601990 5.418282 5.326572 7.105024 8.039249 7.030873 7.288289 2.090552 1.098467 1.773577 2.542409 3.518153 2.238889 3.367321 3.669893 3.551431 2.152198 3.085847 2.444678 2.525919 3.222487 3.987300 2.890601 3.958123 4.619826 4.862271 5.471231 4.885659 2.768006 2.404063 3.756071 0.000000 2.202980 1.089812 2.201404 3.321597 3.320053 2.457510 2.462023 3.877957 4.387405 4.316827 4.387879 3.882045 4.369291 4.410569 4.325125 4.055009 4.072405 4.769481 5.539973 5.833906 5.927935 3.778220 2.755006 4.419951 3.018285 2.550943 3.793477 2.541746 6.489742 7.488249 6.599648 6.471336 4.586806 5.624695 4.740411 4.414862 3.674367 4.259089 4.489499 4.784628 0.000000 2.749660 2.285015 2.672123 3.375049 3.321777 3.097445 3.251607 4.116317 4.902666 4.679438 3.964388 4.325206 5.079019 4.212719 4.902289 2.319195 2.981525 3.942263 3.556637 3.668604 3.802126 2.724411 2.353174 3.718940 2.879900 3.085770 3.913527 2.331227 4.857774 5.671503 5.210624 5.082239 3.332919 4.130612 4.029214 2.901369 1.230569 2.030340 2.021127 3.413215 2.532657 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8609,1.6509,.0616;1.987,.2718,.544;2.7357,-.7714,-.1656;2.3842,2.1223,-.9205;3.4012,-.6293,-1.1644;2.5748,-1.9489,.4505;1.0647,2.3533,.8787;3.2051,-3.0732,-.1465;4.2941,-2.9317,-.1911;2.9629,-3.9322,.4875;2.8237,-3.2365,-1.1646;.869,3.7217,.5506;1.8252,4.2638,.5642;.4159,3.8242,-.4454;.1967,4.127,1.3137;-2.1403,-.5911,-.2217;-2.1335,-1.7111,.7771;-3.006,-1.5785,1.4335;-3.3809,-.7117,-1.0567;-3.3002,.0429,-1.8475;-3.3114,-1.6894,-1.5537;-2.09,.7139,.5121;-1.1199,.7476,1.02;-2.8683,.6969,1.2911;-.8855,-1.8478,1.6304;-.7223,-.9749,2.2784;-1.0227,-2.7167,2.2898;.0156,-2.0148,1.028;-4.7116,-.5759,-.3342;-5.5122,-.6663,-1.0816;-4.8761,-1.3609,.4164;-4.8285,.403,.1521;-2.2351,1.9536,-.3495;-3.221,2.0266,-.8296;-2.1211,2.8347,.2962;-1.4625,1.9951,-1.1282;-.873,-.7366,-1.2342;-.802,-1.9222,-1.5491;-1.0758,-.0154,-2.2041;-2.2895,-2.6331,.2006;1.4931,.004,1.4778;.1333,-.3752,-.625; 0.5032274 0.2936348 0.2125920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.154,1.976,.0694;2.3813,.594,.5012;3.1948,-.3706,-.2464;2.627,2.5167,-.9025;3.8239,-.1565,-1.2558;3.1461,-1.5677,.3508;1.3202,2.5901,.9201;3.8522,-2.6259,-.2811;4.9243,-2.3937,-.3486;3.6977,-3.5122,.3427;3.4604,-2.8039,-1.2928;1.0158,3.9497,.6421;1.9286,4.5621,.6587;.5374,4.0499,-.3422;.3293,4.2771,1.4296;-1.6693,-.5502,-.2313;-1.5655,-1.683,.7476;-2.432,-1.6226,1.4222;-2.9089,-.7478,-1.0534;-2.8911,.0211,-1.8345;-2.7775,-1.7115,-1.5649;-1.7036,.7427,.5256;-.7305,.8398,1.0198;-2.466,.6539,1.3154;-.2945,-1.7451,1.5747;-.1793,-.8717,2.2323;-.3594,-2.6303,2.2234;.6041,-1.8412,.9529;-4.2367,-.7144,-.3139;-5.0381,-.8494,-1.0537;-4.3376,-1.5195,.4264;-4.4151,.247,.1884;-1.9528,1.9849,-.3083;-2.9497,1.9952,-.7711;-1.8918,2.8593,.3539;-1.1986,2.0983,-1.0978;-.4094,-.5863,-1.2606;-.2554,-1.7582,-1.5987;-.67,.1365,-2.2157;-1.6673,-2.604,.1578;1.9415,.2716,1.4443;.5758,-.1648,-.6543; 0.000000 1.465643 0.000000 2.586457 1.466690 0.000000 1.208574 2.393184 3.014815 0.000000 3.015372 2.394046 1.208531 2.950081 0.000000 3.690743 2.297948 1.338677 4.303741 2.243251 0.000000 1.340128 2.299111 3.693343 2.243874 4.306614 4.576643 0.000000 4.917761 3.625357 2.349387 5.322857 2.654963 1.420415 5.921200 0.000000 5.190793 4.014436 2.663604 5.449429 2.653160 2.081718 6.279980 1.099102 0.000000 5.707783 4.315006 3.235685 6.248532 3.719146 2.021262 6.574562 1.094771 1.798169 0.000000 5.139090 3.991090 2.662024 5.399555 2.672525 2.080473 6.210720 1.099377 1.789643 1.797976 0.000000 2.349178 3.625584 4.919573 2.652420 5.324275 5.921523 1.420651 7.220469 7.516420 7.934872 7.438467 0.000000 2.661873 3.996884 5.172391 2.666249 5.433418 6.257078 2.080139 7.499986 7.640137 8.271853 7.772529 1.099318 0.000000 2.661582 4.006866 5.158714 2.651702 5.415715 6.232478 2.082614 7.453745 7.795279 8.224556 7.511530 1.099064 1.788816 0.000000 3.236450 4.317180 5.711527 3.717179 6.251444 6.577265 2.021747 7.936552 8.293170 8.555814 8.207097 1.094829 1.798142 1.798378 0.000000 4.592395 4.272405 4.867419 5.321142 5.601793 4.956040 4.486070 5.898935 6.847509 6.156949 5.702623 5.312450 6.314506 5.103260 5.482376 0.000000 5.261454 4.563198 5.036933 6.159286 5.948934 4.729711 5.159111 5.594521 6.620054 5.586780 5.538943 6.196860 7.156622 6.202894 6.291107 1.500714 0.000000 5.984280 5.378625 6.001028 6.937675 6.961162 5.680330 5.663779 6.587754 7.605655 6.504589 6.594492 6.598981 7.605804 6.641401 6.513969 2.113272 1.099781 0.000000 5.857718 5.674831 6.168340 6.428501 6.761769 6.269552 5.737744 7.059446 8.035277 7.296501 6.697267 6.351738 7.384289 5.949845 6.473086 1.500482 2.433698 2.668614 0.000000 5.735805 5.794999 6.301852 6.127461 6.742253 6.614207 5.649992 7.408866 8.313880 7.786998 6.972537 6.068871 7.075739 5.496587 6.256068 2.095057 3.365727 3.676764 1.096162 0.000000 6.370906 6.016439 6.261346 6.893812 6.789138 6.227338 6.439737 6.814450 7.827090 6.986431 6.338712 7.163039 8.151668 6.758494 7.381225 2.086859 2.611004 3.008331 1.098908 1.757134 0.000000 4.075561 4.087698 5.082293 4.892906 5.876695 5.374794 3.565375 6.547137 7.384528 6.878420 6.523229 4.206356 5.272399 4.088115 4.176333 1.498639 2.439736 2.632361 2.483489 2.738765 3.398039 0.000000 3.242566 3.164250 4.298369 4.216587 5.187814 4.612114 2.697902 5.891017 6.656211 6.245628 6.015692 3.586544 4.588693 3.710429 3.620214 2.092640 2.671314 3.020073 3.400662 3.672281 4.168983 1.095762 0.000000 4.964350 4.915583 5.960984 5.858974 6.843310 6.112437 4.270894 7.295564 8.165426 7.502983 7.340423 4.841332 5.917569 4.827090 4.577590 2.115911 2.567930 2.279302 2.787858 3.240783 3.740079 1.101307 1.770327 0.000000 4.701927 3.712690 4.169063 5.730154 5.243794 3.656163 4.672282 4.627645 5.599693 4.536410 4.841856 5.917545 6.749949 6.160299 6.056199 2.565076 1.517704 2.146391 3.838851 4.635128 4.002945 3.045564 2.679526 3.246209 0.000000 4.269810 3.420708 4.216515 5.402084 5.357568 3.883619 3.994270 5.064268 5.918129 5.057111 5.422817 5.215556 6.036924 5.600320 5.235739 2.897034 2.187260 2.508963 4.273394 4.968835 4.677017 2.800442 2.168639 2.897794 1.099328 0.000000 5.672247 4.568707 4.882396 6.721619 5.976973 4.113877 5.636663 4.899957 5.881211 4.557983 5.194659 6.905576 7.707944 7.211887 6.986869 3.473888 2.128379 2.439849 4.558618 5.468578 4.587189 4.008277 3.691571 4.006004 1.099274 1.767818 0.000000 4.213566 3.048413 3.211298 5.150304 4.252491 2.626584 4.488979 3.562033 4.545681 3.568605 3.758739 5.813846 6.545461 6.032223 6.143071 2.870112 2.185080 3.079958 4.190732 4.842964 4.217985 3.490720 2.995628 3.972786 1.097077 1.786243 1.779064 0.000000 6.944486 6.795145 7.439684 7.608947 8.134569 7.461579 6.581912 8.311663 9.313705 8.438806 8.035494 7.089187 8.173020 6.744713 6.985935 2.573920 3.033135 2.663810 1.520142 2.159507 2.165201 3.040479 4.060556 2.768088 4.491076 4.792732 5.014136 5.129108 0.000000 7.808407 7.716829 8.286236 8.373028 8.891394 8.334888 7.493649 9.098905 10.106084 9.238822 8.723685 7.909344 8.986239 7.456272 7.826710 3.480633 3.999821 3.676960 2.131647 2.444809 2.472826 4.018495 5.070428 3.806381 5.496613 5.865722 5.983418 6.070026 1.099022 0.000000 7.381525 7.043880 7.649131 8.158570 8.443813 7.484236 7.010241 8.294382 9.335326 8.279160 8.087924 7.656221 8.735279 7.441419 7.509134 2.914084 2.795398 2.152564 2.196957 3.094747 2.536937 3.473537 4.350871 3.002816 4.209018 4.579564 4.504315 4.980089 1.098410 1.769352 0.000000 6.793837 6.812423 7.647244 7.478783 8.374339 7.777602 6.238497 8.764777 9.720422 8.942791 8.574714 6.588645 7.686573 6.266601 6.347529 2.889820 3.486758 2.991729 2.190966 2.542739 3.097013 2.776955 3.823490 2.287901 4.782187 4.834334 5.372926 5.489779 1.099362 1.770115 1.784183 0.000000 4.124146 4.623249 5.661251 4.648723 6.233272 6.249332 3.547942 7.413334 8.152844 7.910148 7.294156 3.684655 4.758444 3.235218 3.671874 2.552063 3.836382 4.029669 2.989424 2.658159 3.990254 1.516712 2.137562 2.161282 4.495373 4.214214 5.499784 4.771540 3.535833 4.255348 4.302049 3.054428 0.000000 5.172427 5.656960 6.605016 5.602533 7.123609 7.149198 4.630947 8.237657 9.024450 8.704003 8.024494 4.641376 5.694829 4.070043 4.560881 2.899951 4.213175 4.262267 2.757747 2.243000 3.794611 2.191498 3.076848 2.527095 5.151911 4.991370 6.088572 5.506311 3.034344 3.540241 3.964009 2.474690 1.099074 0.000000 4.150820 4.838652 6.055225 4.702693 6.659967 6.706619 3.272587 7.967650 8.634073 8.475802 7.964271 3.118685 4.193792 2.793359 2.846126 3.466548 4.570955 4.639058 4.003265 3.720586 5.035708 2.131853 2.422895 2.473452 5.024169 4.514540 5.998204 5.355700 4.326201 5.063156 5.016107 3.635715 1.098574 1.769569 0.000000 3.552122 4.199531 5.111046 3.853399 5.507742 5.866459 3.264721 6.963911 7.630921 7.584726 6.765872 3.370280 4.351470 2.719068 3.670073 2.826193 4.223570 4.660200 3.320764 2.778835 4.150399 2.174468 2.507502 3.084845 4.767832 4.577073 5.839042 4.793304 4.213756 4.840764 5.026463 3.927763 1.097739 1.784232 1.779604 0.000000 3.860760 3.505050 3.750386 4.356162 4.255103 4.025146 4.223337 4.825009 5.705072 5.291566 4.460357 5.121184 5.971234 4.820180 5.606731 1.627292 2.563664 3.516045 2.513256 2.618576 2.639421 2.575235 2.708750 3.521861 3.065216 3.512091 4.039647 2.738962 3.944663 4.640798 4.375807 4.340435 3.146368 3.654613 4.083618 2.802935 0.000000 4.746813 4.110321 3.956990 5.202620 4.395907 3.925185 5.266369 4.400118 5.366236 4.740550 3.872281 6.262351 7.057730 5.995126 6.777706 2.308221 2.688320 3.725810 2.891241 3.188805 2.522754 3.586714 3.719136 4.381416 3.173688 3.932913 3.921644 2.693710 4.311644 4.898697 4.563135 4.951505 4.307749 4.693783 5.273659 4.001679 1.229404 0.000000 4.071985 4.111188 4.367154 4.273206 4.604647 4.904504 4.451393 5.641232 6.417554 6.239842 5.153466 5.054716 5.882312 4.503682 5.606433 2.325510 3.590766 4.408359 2.673108 2.256527 2.877500 2.991809 3.311691 3.995274 4.248416 4.587138 5.239928 3.946497 4.130580 4.626297 4.813975 4.451700 2.949657 3.276979 3.938217 2.319085 1.225739 2.035283 0.000000 5.965476 5.170741 5.365744 6.766570 6.175935 4.927482 6.040314 5.536930 6.614409 5.444510 5.332707 7.098213 8.033323 7.027488 7.276945 2.090317 1.098442 1.773877 2.540510 3.515413 2.235352 3.367092 3.671630 3.548535 2.151733 3.085239 2.444976 2.524551 3.224076 3.988591 2.894609 3.959751 4.621314 4.864126 5.471445 4.889629 2.768679 2.407079 3.760110 0.000000 2.200136 1.089429 2.200411 3.319304 3.319268 2.455610 2.456904 3.875999 4.383605 4.314570 4.388372 3.876663 4.361795 4.408977 4.317826 4.064601 4.074891 4.766108 5.550137 5.845255 5.937743 3.788480 2.764467 4.425907 3.013943 2.534842 3.784393 2.548362 6.498695 7.497452 6.608394 6.479474 4.601348 5.639310 4.751743 4.433947 3.685035 4.266878 4.498251 4.790364 0.000000 2.756382 2.273944 2.658496 3.385149 3.303327 3.095907 3.259225 4.114667 4.896021 4.684585 3.961484 4.336292 5.088964 4.226473 4.912664 2.316908 2.975805 3.934978 3.555630 3.667017 3.803445 2.722439 2.349127 3.715206 2.867652 3.066264 3.903061 2.322531 4.855706 5.669632 5.210069 5.078276 3.336897 4.136211 4.031235 2.909881 1.231249 2.030182 2.020154 3.411855 2.541589 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8542,1.656,.0604;1.9771,.2744,.5338;2.7276,-.767,-.1757;2.3754,2.1331,-.9201;3.3816,-.6276,-1.1824;2.5868,-1.9398,.4543;1.0571,2.3524,.8824;3.2222,-3.0635,-.1383;4.3089,-2.9104,-.1982;2.9978,-3.9181,.508;2.8299,-3.2424,-1.1497;.854,3.7215,.5624;1.8081,4.2675,.5737;.3949,3.827,-.4306;.184,4.1197,1.3312;-2.1367,-.599,-.2193;-2.1251,-1.7074,.7923;-2.9925,-1.5659,1.4536;-3.3781,-.7314,-1.0517;-3.2966,.0113,-1.8538;-3.3104,-1.7165,-1.5341;-2.0867,.7145,.5004;-1.1146,.7563,1.0044;-2.8622,.7032,1.2823;-.8711,-1.836,1.6375;-.7009,-.9543,2.2716;-1.0063,-2.6951,2.3098;.0252,-2.0139,1.0304;-4.7081,-.5821,-.331;-5.509,-.681,-1.0771;-4.8746,-1.3562,.4304;-4.8228,.4038,.1418;-2.237,1.9466,-.3713;-3.2254,2.0145,-.8472;-2.1209,2.8333,.2668;-1.468,1.9831,-1.1537;-.8713,-.7545,-1.2306;-.7979,-1.9438,-1.5335;-1.0689,-.0431,-2.209;-2.2861,-2.6356,.2274;1.5049,.0116,1.4798;.1348,-.387,-.6235; 0.5030373 0.2940881 0.2130347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1532,1.9807,.0711;2.3825,.5992,.5015;3.1908,-.3676,-.2476;2.622,2.5223,-.9027;3.8087,-.1587,-1.2653;3.1458,-1.5625,.3546;1.3208,2.5934,.9238;3.846,-2.6235,-.2792;4.9178,-2.3924,-.3555;3.6954,-3.5075,.3487;3.4465,-2.8043,-1.2873;1.0098,3.9509,.6429;1.9197,4.5676,.6551;.528,4.0452,-.3405;.3237,4.2772,1.4312;-1.6675,-.5526,-.2319;-1.5658,-1.6858,.7466;-2.4325,-1.6245,1.4209;-2.9079,-.7453,-1.0535;-2.8898,.0269,-1.8314;-2.7785,-1.7072,-1.5686;-1.6989,.74,.5253;-.7268,.8332,1.0225;-2.4645,.6544,1.3124;-.2953,-1.7495,1.5745;-.1787,-.8759,2.2316;-.3621,-2.6341,2.2237;.6035,-1.8474,.9531;-4.2346,-.7122,-.3122;-5.0375,-.8428,-1.0513;-4.3361,-1.5198,.4253;-4.4103,.2478,.1941;-1.9407,1.9829,-.3096;-2.9346,1.9952,-.7787;-1.8823,2.8568,.3538;-1.1812,2.0958,-1.0941;-.4078,-.591,-1.2619;-.2517,-1.7637,-1.5964;-.6674,.1284,-2.2193;-1.6687,-2.6064,.1563;1.9459,.2774,1.4463;.5754,-.1651,-.6564; 0.000000 1.464994 0.000000 2.586985 1.465988 0.000000 1.208828 2.393136 3.017312 0.000000 3.017175 2.393708 1.208800 2.954222 0.000000 3.690430 2.297175 1.338744 4.305818 2.243628 0.000000 1.340019 2.298388 3.692821 2.243732 4.307695 4.574513 0.000000 4.917977 3.624522 2.349319 5.325962 2.654973 1.420491 5.919498 0.000000 5.191166 4.013922 2.663426 5.451947 2.654624 2.081573 6.279610 1.099103 0.000000 5.707474 4.314169 3.235590 6.251110 3.719180 2.021203 6.571972 1.094754 1.798289 0.000000 5.139377 3.989420 2.661517 5.403680 2.670320 2.080463 6.208281 1.099345 1.789639 1.798113 0.000000 2.348690 3.624671 4.919291 2.651249 5.325800 5.919703 1.420686 7.219230 7.517087 7.932639 7.436095 0.000000 2.662295 3.998208 5.175591 2.665188 5.440053 6.258672 2.080437 7.503018 7.645311 8.273681 7.774845 1.099298 0.000000 2.659477 4.002830 5.154768 2.649537 5.412087 6.227466 2.081911 7.448750 7.791804 8.218879 7.505237 1.099074 1.789098 0.000000 3.235932 4.316328 5.710763 3.716054 6.252491 6.574564 2.021548 7.934214 8.293440 8.552271 8.202997 1.094808 1.798303 1.798475 0.000000 4.594239 4.274006 4.861790 5.320223 5.586711 4.952900 4.490287 5.889732 6.838542 6.150476 5.686479 5.311735 6.314362 5.096264 5.482502 0.000000 5.265972 4.568473 5.035013 6.161653 5.938454 4.729535 5.164798 5.587459 6.614504 5.581882 5.523698 6.198087 7.159719 6.197558 6.292510 1.500596 0.000000 5.987358 5.382862 5.998764 6.938541 6.951041 5.679672 5.667903 6.580900 7.600830 6.499716 6.579429 6.598464 7.607250 6.634213 6.513590 2.113286 1.099794 0.000000 5.857487 5.675753 6.163264 6.424916 6.745462 6.268780 5.739149 7.052810 8.027550 7.293777 6.683704 6.346619 7.379115 5.938209 6.468536 1.500262 2.434347 2.668652 0.000000 5.733156 5.793769 6.295857 6.121285 6.724944 6.613109 5.648659 7.403028 8.306016 7.785209 6.961300 6.060283 7.066302 5.481932 6.247949 2.094873 3.366356 3.676121 1.096218 0.000000 6.372641 6.020040 6.258724 6.891848 6.773527 6.230298 6.442903 6.810703 7.821371 6.987695 6.327132 7.159295 8.148056 6.747688 7.378026 2.086652 2.613635 3.010561 1.098810 1.757410 0.000000 4.072428 4.083956 5.072803 4.887365 5.860694 5.366723 3.565446 6.535012 7.373500 6.868089 6.505564 4.202465 5.268946 4.078394 4.174139 1.498407 2.439442 2.632689 2.481982 2.735161 3.396852 0.000000 3.242901 3.161353 4.289811 4.215908 5.175768 4.602424 2.701942 5.878242 6.645652 6.233074 5.998554 3.588825 4.591776 3.707981 3.623744 2.092608 2.669328 3.018050 3.399802 3.670696 4.168571 1.095877 0.000000 4.962146 4.914683 5.954824 5.853870 6.830680 6.107956 4.270659 7.286975 8.158601 7.496258 7.325316 4.835817 5.913177 4.815006 4.572997 2.115909 2.569843 2.281743 2.784468 3.233964 3.738445 1.101305 1.770739 0.000000 4.708426 3.719993 4.169164 5.735394 5.238063 3.655695 4.679272 4.620630 5.595916 4.529712 4.827334 5.921578 6.756949 6.158156 6.060047 2.564843 1.517834 2.146420 3.839351 4.635457 4.005881 3.044403 2.676023 3.248518 0.000000 4.273867 3.424842 4.214079 5.405142 5.351857 3.879090 3.999368 5.055403 5.913358 5.047721 5.407756 5.218651 6.043181 5.597501 5.239003 2.896483 2.187489 2.509421 4.272842 4.967210 4.678793 2.798809 2.164072 2.900218 1.099331 0.000000 5.679450 4.577446 4.885341 6.728054 5.974565 4.116677 5.643421 4.896161 5.881124 4.554235 5.182758 6.909593 7.715600 7.209678 6.990254 3.473643 2.128383 2.439349 4.559447 5.469359 4.591206 4.006961 3.687513 4.008076 1.099271 1.767738 0.000000 4.222993 3.058588 3.213320 5.158715 4.248076 2.627327 4.498464 3.554554 4.541238 3.561043 3.744004 5.820774 6.555386 6.033349 6.149583 2.870128 2.185095 3.079905 4.191723 4.844505 4.220882 3.489762 2.993328 3.974977 1.097037 1.786173 1.779204 0.000000 6.942833 6.794763 7.433683 7.604211 8.118478 7.459119 6.581552 8.303664 9.305488 8.434201 8.020412 7.082367 8.166227 6.731725 6.979362 2.573375 3.031746 2.661519 1.520149 2.159335 2.165391 3.039742 4.058904 2.764139 4.489364 4.790412 5.012104 5.128049 0.000000 7.806261 7.716679 8.281058 8.367417 8.875151 8.334297 7.492363 9.093024 10.099157 9.237071 8.710931 7.900547 8.976985 7.441260 7.817875 3.480318 3.999433 3.675429 2.131821 2.444850 2.473423 4.017074 5.068710 3.801213 5.495967 5.863954 5.982783 6.070174 1.099042 0.000000 7.381746 7.045300 7.644229 8.155830 8.429014 7.482359 7.011928 8.286201 9.327688 8.274132 8.071630 7.652071 8.731796 7.430708 7.505384 2.913582 2.793765 2.150765 2.196944 3.094642 2.537082 3.474393 4.349777 3.002886 4.207352 4.578316 4.502067 4.978470 1.098422 1.769384 0.000000 6.789519 6.808838 7.638700 7.471917 8.357412 7.771543 6.235314 8.754088 9.710062 8.934612 8.557905 6.579613 7.677367 6.252446 6.338547 2.888786 3.483466 2.986957 2.190834 2.542320 3.097035 2.775503 3.820616 2.280823 4.777839 4.829055 5.367681 5.486642 1.099384 1.770234 1.784173 0.000000 4.111571 4.611134 5.644524 4.632615 6.209283 6.235610 3.539899 7.396303 8.135340 7.895740 7.272835 3.672249 4.744890 3.216939 3.663554 2.551367 3.835994 4.031078 2.988585 2.653855 3.987947 1.516660 2.137695 2.160986 4.493047 4.211226 5.497762 4.768422 3.539120 4.257296 4.306601 3.059920 0.000000 5.158323 5.644417 6.586738 5.582957 7.095630 7.135279 4.622160 8.219364 9.004984 8.689467 8.000698 4.626424 5.677810 4.047783 4.550591 2.897557 4.212974 4.265232 2.754291 2.232596 3.788903 2.191531 3.077164 2.528085 5.150320 4.989932 6.087832 5.502910 3.039275 3.542629 3.970987 2.485411 1.099135 0.000000 4.139224 4.827781 6.041097 4.688251 6.640958 6.694163 3.264032 7.952858 8.619656 8.462561 7.945866 3.105597 4.180068 2.775623 2.836350 3.466035 4.570477 4.639351 4.000884 3.714671 5.032764 2.131660 2.424334 2.471492 5.022608 4.512345 5.996434 5.354219 4.326012 5.061241 5.018056 3.636360 1.098714 1.769805 0.000000 3.534045 4.181639 5.089156 3.831870 5.478260 5.848483 3.252615 6.943254 7.608372 7.567036 6.742657 3.355449 4.334208 2.699933 3.660692 2.827388 4.223332 4.661754 3.324860 2.782702 4.152018 2.174613 2.506182 3.084760 4.763684 4.571267 5.835283 4.787996 4.221303 4.848482 5.033355 3.937208 1.097781 1.784380 1.779646 0.000000 3.866380 3.508825 3.745435 4.359050 4.238572 4.022997 4.231483 4.815721 5.694578 5.285431 4.444587 5.125072 5.975201 4.818600 5.611330 1.627605 2.563898 3.516380 2.513511 2.620432 2.638224 2.575381 2.710823 3.522482 3.065878 3.512540 4.040427 2.739883 3.944782 4.641312 4.375028 4.340882 3.143491 3.647811 4.083124 2.800943 0.000000 4.752246 4.113793 3.952053 5.206604 4.378594 3.922959 5.273320 4.389211 5.353380 4.733254 3.854178 6.265912 7.061780 5.993980 6.781531 2.309286 2.687509 3.725504 2.896070 3.197014 2.527581 3.586681 3.718609 4.382295 3.171204 3.930260 3.919502 2.690332 4.314924 4.903963 4.563884 4.954331 4.306401 4.689915 5.273580 4.001460 1.229379 0.000000 4.078337 4.114201 4.361128 4.276071 4.585636 4.901477 4.461887 5.630951 6.404888 6.232849 5.137407 5.061313 5.887463 4.505611 5.614398 2.326756 3.590982 4.409032 2.672481 2.258283 2.872197 2.995199 3.318127 3.997413 4.249465 4.588924 5.240663 3.947509 4.131426 4.626537 4.813512 4.455100 2.950871 3.271164 3.942234 2.323967 1.225430 2.034867 0.000000 5.971200 5.177583 5.365574 6.770144 6.165507 4.930329 6.046795 5.531848 6.609785 5.442587 5.318621 7.099917 8.036863 7.022524 7.278642 2.090141 1.098462 1.773916 2.542284 3.518026 2.239539 3.366804 3.669926 3.550052 2.152157 3.085668 2.445777 2.524563 3.223654 3.989705 2.892799 3.957794 4.620877 4.863249 5.470943 4.889992 2.768190 2.406237 3.758360 0.000000 2.198948 1.089480 2.198893 3.318781 3.318598 2.452927 2.455142 3.873406 4.382529 4.311729 4.384220 3.875084 4.362580 4.404430 4.316236 4.069630 4.083631 4.773748 5.554668 5.847285 5.945442 3.787740 2.762569 4.428481 3.024490 2.541840 3.795760 2.561310 6.501604 7.500716 6.613335 6.478423 4.593183 5.632111 4.743643 4.420342 3.691652 4.272408 4.504300 4.800588 0.000000 2.760940 2.278255 2.654844 3.386892 3.290095 3.095410 3.265238 4.108858 4.889537 4.681470 3.950472 4.337969 5.091673 4.222349 4.914792 2.315385 2.977589 3.936115 3.553565 3.664079 3.802502 2.718140 2.347582 3.713323 2.871473 3.068337 3.907643 2.328382 4.853300 5.667450 5.208511 5.074547 3.326384 4.123334 4.024015 2.896374 1.230734 2.030554 2.018294 3.414175 2.548626 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8579,1.6561,.062;1.98,.2747,.5341;2.723,-.7702,-.1767;2.3761,2.1334,-.9203;3.3659,-.6368,-1.1917;2.5835,-1.9405,.4582;1.0634,2.3528,.8861;3.2106,-3.068,-.1362;4.2973,-2.9184,-.2049;2.9883,-3.92,.5143;2.81,-3.2482,-1.144;.8564,3.7207,.5631;1.8092,4.269,.5699;.3939,3.8214,-.4288;.1876,4.1191,1.3328;-2.1355,-.5979,-.2198;-2.1285,-1.7065,.7915;-2.9957,-1.5623,1.4523;-3.3776,-.7228,-1.0519;-3.2941,.023,-1.8509;-3.3137,-1.7062,-1.5379;-2.08,.715,.5003;-1.1092,.7511,1.0074;-2.8584,.7087,1.2793;-.8753,-1.8392,1.6375;-.702,-.9578,2.2712;-1.0142,-2.6973,2.3104;.0206,-2.0208,1.0309;-4.7064,-.571,-.3293;-5.5085,-.6638,-1.075;-4.8752,-1.3473,.4292;-4.8164,.4135,.1474;-2.2203,1.9475,-.3724;-3.2053,2.019,-.8547;-2.105,2.8337,.2668;-1.4459,1.9816,-1.1497;-.8708,-.7584,-1.2316;-.7978,-1.9486,-1.5309;-1.0661,-.0501,-2.2123;-2.2923,-2.6339,.2261;1.5104,.0133,1.4818;.1344,-.3884,-.6255; 0.5024809 0.2947434 0.2133780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1473,1.9868,.0756;2.3788,.6056,.5029;3.1764,-.3648,-.2515;2.6116,2.5306,-.8995;3.7714,-.1645,-1.2849;3.1444,-1.5548,.3611;1.3151,2.597,.9304;3.8334,-2.62,-.278;4.9033,-2.3882,-.3766;3.6958,-3.4992,.3595;3.4148,-2.8085,-1.2769;.9988,3.9532,.6491;1.906,4.5739,.6624;.5181,4.0446,-.335;.3101,4.2763,1.4365;-1.6626,-.5554,-.2321;-1.5648,-1.6873,.7478;-2.43,-1.6216,1.4235;-2.9036,-.7432,-1.0535;-2.8845,.0307,-1.8296;-2.7766,-1.7044,-1.5705;-1.6894,.7383,.5227;-.7181,.8276,1.0225;-2.458,.6591,1.3074;-.2925,-1.755,1.5729;-.1706,-.8809,2.2283;-.3619,-2.6382,2.2238;.6042,-1.8577,.9494;-4.2298,-.7088,-.3111;-5.0336,-.8365,-1.0497;-4.3321,-1.5175,.4251;-4.4029,.2506,.1971;-1.9216,1.9802,-.3161;-2.9122,1.9947,-.7923;-1.8651,2.855,.3465;-1.1562,2.0897,-1.0955;-.4025,-.6001,-1.2616;-.2476,-1.7737,-1.5925;-.6577,.1173,-2.2211;-1.6726,-2.6081,.1586;1.9519,.2856,1.4529;.5794,-.173,-.656; 0.000000 1.464242 0.000000 2.587707 1.465246 0.000000 1.209194 2.393041 3.020308 0.000000 3.019410 2.393432 1.209137 2.959248 0.000000 3.690408 2.296442 1.338859 4.308585 2.244011 0.000000 1.340018 2.297804 3.692376 2.243726 4.308941 4.572518 0.000000 4.918471 3.623600 2.349149 5.329936 2.654679 1.420556 5.917742 0.000000 5.190470 4.013633 2.663068 5.451596 2.655394 2.081440 6.279774 1.099104 0.000000 5.707502 4.313325 3.235422 6.254586 3.718934 2.021095 6.569444 1.094737 1.798426 0.000000 5.141160 3.987160 2.660868 5.412413 2.668006 2.080421 6.204915 1.099317 1.789620 1.798294 0.000000 2.348322 3.623864 4.919179 2.650146 5.327587 5.918200 1.420782 7.218200 7.517359 7.930758 7.434263 0.000000 2.663753 3.999554 5.180731 2.666950 5.451990 6.259853 2.080705 7.506816 7.650774 8.274721 7.780630 1.099252 0.000000 2.656557 3.998899 5.149419 2.644601 5.403976 6.223809 2.081391 7.443941 7.785427 8.215223 7.499607 1.099056 1.789215 0.000000 3.235523 4.315638 5.710005 3.714980 6.253515 6.571977 2.021377 7.931706 8.294531 8.548737 8.197314 1.094799 1.798479 1.798602 0.000000 4.590467 4.268618 4.842765 5.313911 5.548784 4.945486 4.489459 5.871180 6.818381 6.142321 5.652264 5.309169 6.312247 5.091723 5.479104 0.000000 5.266011 4.568357 5.022625 6.160141 5.909793 4.726913 5.165503 5.573416 6.602372 5.577394 5.491160 6.196621 7.159402 6.194018 6.289226 1.500335 0.000000 5.982441 5.378972 5.984781 6.932248 6.922172 5.675172 5.662633 6.566816 7.589828 6.494852 6.547012 6.590585 7.600328 6.624928 6.503358 2.113528 1.099834 0.000000 5.851489 5.669788 6.144385 6.415621 6.704065 6.264096 5.735051 7.036459 8.006998 7.290026 6.651182 6.339185 7.372191 5.928567 6.459414 1.500098 2.434832 2.670518 0.000000 5.724906 5.785640 6.275442 6.109152 6.680966 6.607639 5.642678 7.386754 8.283209 7.781563 6.931670 6.050640 7.056860 5.470137 6.236788 2.094910 3.366921 3.676926 1.096236 0.000000 6.370179 6.017790 6.242810 6.886105 6.732677 6.229948 6.441922 6.797168 7.802155 6.988448 6.295956 7.154670 8.144297 6.740334 7.371442 2.086308 2.615972 3.015222 1.098729 1.757641 0.000000 4.059373 4.070417 5.048970 4.871729 5.822582 5.352572 3.556326 6.513142 7.351659 6.854443 6.470831 4.192616 5.259071 4.066926 4.165327 1.498065 2.439269 2.632366 2.480751 2.731766 3.395688 0.000000 3.232777 3.148042 4.267539 4.204952 5.144282 4.586064 2.696854 5.856067 6.625577 6.216345 5.965682 3.585677 4.588094 3.704077 3.622454 2.092516 2.667801 3.014971 3.399115 3.669165 4.167984 1.095955 0.000000 4.948616 4.903572 5.935069 5.837323 6.797318 6.097843 4.258349 7.269673 8.143099 7.487256 7.293350 4.820212 5.897990 4.797511 4.556667 2.116071 2.572301 2.283821 2.781936 3.227644 3.737662 1.101266 1.771112 0.000000 4.711298 3.722083 4.158729 5.737078 5.216567 3.649823 4.683711 4.604122 5.585526 4.518999 4.793318 5.924983 6.761521 6.158972 6.062866 2.564016 1.517923 2.146842 3.839228 4.635110 4.006806 3.044799 2.674661 3.253852 0.000000 4.269756 3.418541 4.197422 5.400258 5.328710 3.863894 3.998426 5.033726 5.899280 5.029587 5.371901 5.218292 6.043140 5.595137 5.239723 2.895790 2.187734 2.510248 4.273049 4.966192 4.679822 2.799580 2.161632 2.907211 1.099305 0.000000 5.683427 4.582041 4.880049 6.731514 5.959356 4.115478 5.647265 4.884670 5.877606 4.547685 5.152402 6.912150 7.719800 7.209794 6.991484 3.472936 2.128343 2.439491 4.559848 5.469626 4.593485 4.007071 3.685283 4.013150 1.099270 1.767629 0.000000 4.233780 3.068636 3.207367 5.167728 4.229665 2.624978 4.511053 3.537757 4.530102 3.549734 3.709459 5.832034 6.568287 6.041017 6.160269 2.868796 2.184982 3.080100 4.190272 4.843513 4.219391 3.490217 2.994032 3.979845 1.097030 1.786053 1.779493 0.000000 6.934162 6.787048 7.414403 7.592420 8.078551 7.452936 6.573807 8.286675 9.286395 8.429150 7.986319 7.070709 8.154899 6.718432 6.965327 2.572998 3.029990 2.661081 1.520181 2.159289 2.165412 3.040255 4.058436 2.762242 4.488418 4.791169 5.010889 5.126000 0.000000 7.797582 7.709374 8.262191 8.355213 8.833720 8.329843 7.484340 9.077471 10.079792 9.234607 8.678491 7.887822 8.964472 7.426771 7.802370 3.480135 3.998413 3.675847 2.131998 2.445216 2.473562 4.017027 5.068210 3.798222 5.495389 5.864821 5.982213 6.068248 1.099059 0.000000 7.374670 7.039264 7.626610 8.146071 8.391797 7.476931 7.005409 8.269615 9.310953 8.269160 8.036106 7.641925 8.722190 7.418883 7.492792 2.912797 2.791265 2.150751 2.196943 3.094633 2.537196 3.476032 4.349468 3.004767 4.206210 4.579887 4.500470 4.975734 1.098458 1.769444 0.000000 6.777458 6.797904 7.617466 7.456848 8.317894 7.761980 6.224027 8.735171 9.690054 8.926152 8.523350 6.564490 7.662221 6.236452 6.320986 2.888461 3.480475 2.983566 2.190760 2.541911 3.096959 2.776183 3.819960 2.276494 4.776034 4.828954 5.364948 5.484676 1.099394 1.770297 1.784199 0.000000 4.087666 4.588455 5.611835 4.603623 6.160208 6.214450 3.522821 7.367752 8.103416 7.876269 7.234115 3.654218 4.726003 3.195923 3.650211 2.550179 3.835373 4.032131 2.987550 2.649212 3.985070 1.516535 2.137502 2.160783 4.491573 4.210250 5.496669 4.765536 3.543804 4.261063 4.312144 3.067868 0.000000 5.133347 5.621554 6.552130 5.550786 7.040931 7.114183 4.604371 8.189210 8.970159 8.670346 7.958435 4.605383 5.655379 4.022171 4.533911 2.894509 4.212416 4.268480 2.750379 2.221246 3.782464 2.191567 3.077281 2.529593 5.149461 4.990932 6.088035 5.498983 3.045713 3.547150 3.979211 2.498565 1.099193 0.000000 4.114160 4.805763 6.011789 4.658216 6.599157 6.673987 3.243637 7.927132 8.592158 8.443945 7.911311 3.082181 4.156396 2.749364 2.817762 3.465056 4.569927 4.638902 3.998254 3.708241 5.029289 2.131272 2.425541 2.469218 5.022909 4.513309 5.996598 5.354468 4.327219 5.061214 5.021131 3.639457 1.098861 1.770110 0.000000 3.506372 4.153756 5.050552 3.798560 5.421995 5.822318 3.235553 6.909846 7.568710 7.542872 6.702219 3.340714 4.317200 2.683837 3.652664 2.828164 4.222656 4.662870 3.328842 2.786656 4.152903 2.174692 2.504180 3.084726 4.759036 4.565507 5.831096 4.781452 4.230137 4.857922 5.040993 3.948970 1.097865 1.784540 1.779771 0.000000 3.870654 3.507619 3.726201 4.360957 4.196667 4.015675 4.239904 4.794876 5.668522 5.275331 4.410166 5.133016 5.983466 4.824904 5.618432 1.627735 2.563276 3.516265 2.513816 2.623092 2.636462 2.575120 2.712010 3.522830 3.062744 3.508867 4.037738 2.735570 3.944980 4.641919 4.373614 4.342145 3.139996 3.640270 4.082036 2.798361 0.000000 4.760197 4.117056 3.937933 5.213689 4.340115 3.920547 5.282989 4.370267 5.328035 4.726365 3.818914 6.275036 7.072101 6.001668 6.788788 2.310189 2.686866 3.725934 2.899424 3.203906 2.530012 3.586506 3.718341 4.383330 3.165810 3.924496 3.914682 2.682141 4.316632 4.906972 4.562867 4.956454 4.303827 4.684084 5.272630 3.999780 1.229106 0.000000 4.078899 4.108408 4.337283 4.273049 4.535713 4.890812 4.469058 5.607036 6.372154 6.220284 5.102718 5.069134 5.894739 4.512552 5.622362 2.327713 3.590761 4.410012 2.673570 2.262569 2.869055 2.996390 3.320956 3.998079 4.246574 4.585927 5.238053 3.942681 4.134001 4.629286 4.814214 4.459981 2.948975 3.263193 3.942699 2.324995 1.224923 2.034492 0.000000 5.975955 5.182750 5.358509 6.773550 6.139373 4.934986 6.051050 5.523311 6.601268 5.445529 5.289835 7.101329 8.040029 7.021508 7.277319 2.089621 1.098475 1.774021 2.542130 3.519249 2.241753 3.366269 3.668999 3.551267 2.152381 3.085967 2.446258 2.524344 3.219821 3.986843 2.886818 3.953285 4.619556 4.860724 5.469776 4.889712 2.768027 2.406884 3.757766 0.000000 2.197585 1.089575 2.197149 3.318018 3.317936 2.449726 2.453754 3.870271 4.382572 4.308328 4.377862 3.873751 4.360802 4.402551 4.315203 4.075634 4.093516 4.779080 5.560295 5.850668 5.954821 3.785356 2.758212 4.428061 3.035807 2.543029 3.807392 2.581375 6.504887 7.504608 6.617921 6.477786 4.583111 5.623251 4.732393 4.405584 3.700864 4.284049 4.509577 4.815183 0.000000 2.767367 2.277577 2.635320 3.390988 3.253364 3.086002 3.275799 4.088961 4.866333 4.669812 3.920618 4.348000 5.102082 4.230243 4.924120 2.313506 2.976815 3.934431 3.551721 3.662950 3.800547 2.714269 2.345638 3.711221 2.869031 3.063178 3.905959 2.327250 4.851194 5.665762 5.205763 5.072511 3.317634 4.111987 4.018634 2.885334 1.230190 2.030556 2.015947 3.415396 2.557661 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8591,1.6572,.0646;1.9802,.2758,.5349;2.7096,-.7745,-.1805;2.3741,2.1347,-.9197;3.3292,-.6509,-1.2114;2.5804,-1.9397,.466;1.0666,2.354,.8905;3.1932,-3.0728,-.1329;4.2786,-2.9258,-.2242;2.9821,-3.9196,.5281;2.7722,-3.2589,-1.1312;.8577,3.7213,.5657;1.8093,4.2715,.5728;.3959,3.8193,-.4268;.1872,4.1191,1.3343;-2.1297,-.5969,-.2187;-2.1291,-1.7032,.7948;-2.994,-1.5518,1.4571;-3.3726,-.7147,-1.0504;-3.2861,.032,-1.8484;-3.3135,-1.6977,-1.5376;-2.0661,.7171,.4978;-1.0963,.7474,1.0074;-2.8469,.7199,1.2744;-.8747,-1.8424,1.6381;-.6936,-.9608,2.2694;-1.0181,-2.6978,2.3135;.0183,-2.0314,1.0296;-4.7002,-.5576,-.3267;-5.5034,-.646,-1.0717;-4.8718,-1.3338,.4313;-4.8052,.427,.1511;-2.1939,1.9473,-.3798;-3.1754,2.0226,-.869;-2.0781,2.8348,.2578;-1.414,1.9751,-1.1519;-.8657,-.7679,-1.2299;-.7971,-1.9592,-1.5246;-1.0551,-.0623,-2.2131;-2.3003,-2.6304,.2313;1.5199,.0177,1.4882;.1393,-.3985,-.6243; 0.5014931 0.2964705 0.2142965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1451,1.9877,.0815;2.381,.6065,.5062;3.1732,-.3636,-.2544;2.6052,2.5336,-.8946;3.7531,-.1649,-1.2967;3.1535,-1.5514,.3627;1.3136,2.5946,.9394;3.8374,-2.6164,-.2824;4.9051,-2.3815,-.3955;3.7107,-3.4942,.3593;3.4065,-2.8088,-1.2753;.9932,3.9506,.6609;1.8983,4.5742,.677;.5135,4.0428,-.3236;.3024,4.2693,1.4482;-1.6627,-.5574,-.233;-1.5669,-1.6859,.7509;-2.432,-1.6164,1.4266;-2.9048,-.7453,-1.0528;-2.8836,.0244,-1.833;-2.7811,-1.7095,-1.5649;-1.6854,.7392,.5167;-.7141,.8268,1.0167;-2.4548,.6661,1.3012;-.2945,-1.7526,1.5759;-.1718,-.8773,2.2295;-.364,-2.6344,2.2287;.6019,-1.8566,.9522;-4.2304,-.7028,-.3099;-5.035,-.8329,-1.0472;-4.3344,-1.5068,.4314;-4.4007,.2602,.1925;-1.912,1.9785,-.3274;-2.9016,1.9946,-.8055;-1.8536,2.8557,.3319;-1.1448,2.0822,-1.1059;-.4031,-.609,-1.2632;-.2512,-1.7838,-1.5906;-.6573,.106,-2.2248;-1.6763,-2.6086,.165;1.9576,.2842,1.4571;.5791,-.1814,-.659; 0.000000 1.464206 0.000000 2.588137 1.465245 0.000000 1.209335 2.392939 3.020896 0.000000 3.019813 2.393351 1.209232 2.959928 0.000000 3.690758 2.296475 1.338774 4.309153 2.244086 0.000000 1.339953 2.297746 3.692387 2.243963 4.308841 4.572427 0.000000 4.918779 3.623500 2.348872 5.330578 2.654357 1.420620 5.917484 0.000000 5.189928 4.013961 2.662975 5.449421 2.655643 2.081408 6.280277 1.099104 0.000000 5.707868 4.313343 3.235173 6.255251 3.718644 2.021081 6.569295 1.094727 1.798491 0.000000 5.141839 3.986101 2.660027 5.415487 2.666569 2.080401 6.203317 1.099306 1.789589 1.798420 0.000000 2.348482 3.623992 4.919574 2.650690 5.327941 5.918466 1.420922 7.218372 7.517600 7.931001 7.433843 0.000000 2.665562 4.000613 5.184017 2.670924 5.458475 6.260775 2.080716 7.508980 7.653236 8.275505 7.784213 1.099227 0.000000 2.655081 3.998073 5.147317 2.641806 5.398797 6.223832 2.081500 7.442778 7.782213 8.215517 7.497945 1.099023 1.789239 0.000000 3.235516 4.315564 5.709925 3.715409 6.253311 6.571702 2.021380 7.931171 8.295562 8.548286 8.194585 1.094801 1.798487 1.798649 0.000000 4.590837 4.272314 4.839872 5.311051 5.533282 4.953652 4.490892 5.873120 6.818409 6.152190 5.643780 5.308022 6.312057 5.089795 5.475821 0.000000 5.265196 4.571747 5.022749 6.157782 5.899925 4.738219 5.162906 5.580369 6.609521 5.592560 5.486465 6.191323 7.155526 6.188749 6.280472 1.500222 0.000000 5.978991 5.380809 5.984432 6.927035 6.912232 5.686208 5.656813 6.574645 7.598592 6.511344 6.542918 6.581036 7.591874 6.615585 6.489873 2.113656 1.099880 0.000000 5.852961 5.674260 6.142084 6.413769 6.687617 6.273420 5.737492 7.039284 8.006497 7.301712 6.643760 6.339000 7.372867 5.928122 6.456556 1.500042 2.434708 2.670192 0.000000 5.727813 5.790251 6.271214 6.107725 6.661114 6.614470 5.648797 7.385852 8.277688 7.789245 6.921272 6.055118 7.061709 5.474153 6.239851 2.095029 3.366784 3.677138 1.096182 0.000000 6.375523 6.024963 6.243607 6.889534 6.719655 6.241742 6.446978 6.802310 7.803654 7.002192 6.291123 7.157984 8.149116 6.744231 7.371067 2.086176 2.614856 3.013240 1.098748 1.757570 0.000000 4.052277 4.068606 5.041511 4.860190 5.803768 5.355859 3.551854 6.511524 7.348868 6.860325 6.459614 4.184424 5.251315 4.056552 4.157025 1.497840 2.439185 2.633240 2.480693 2.732687 3.395516 0.000000 3.224531 3.144710 4.259592 4.193415 5.127580 4.587140 2.691316 5.853183 6.622947 6.219485 5.954000 3.577748 4.580781 3.694148 3.615309 2.092222 2.666679 3.014621 3.399007 3.670328 4.167694 1.095935 0.000000 4.938913 4.901060 5.929102 5.823466 6.780708 6.103309 4.248635 7.271468 8.144616 7.497212 7.284754 4.804861 5.883197 4.780482 4.539430 2.116138 2.573502 2.286064 2.781393 3.227846 3.736947 1.101239 1.771016 0.000000 4.709019 3.723964 4.159862 5.734394 5.211158 3.660680 4.678625 4.612182 5.596258 4.533738 4.789807 5.917970 6.756080 6.152080 6.052738 2.563748 1.517973 2.147010 3.839075 4.634896 4.006195 3.043936 2.672441 3.254601 0.000000 4.264972 3.418786 4.197912 5.394981 5.324151 3.872505 3.990613 5.040607 5.909992 5.041743 5.368252 5.208324 6.034400 5.585304 5.227093 2.896410 2.187829 2.509867 4.273221 4.967019 4.679584 2.799611 2.160748 2.907905 1.099270 0.000000 5.680624 4.583118 4.881982 6.728949 5.956267 4.126325 5.640834 4.894629 5.891816 4.564701 5.150189 6.903791 7.712903 7.202031 6.979525 3.472830 2.128544 2.440549 4.559882 5.469481 4.592258 4.007240 3.683883 4.015588 1.099292 1.767572 0.000000 4.233044 3.071002 3.208856 5.167010 4.224907 2.636473 4.507808 3.545422 4.539773 3.563377 3.705938 5.827724 6.565961 6.036484 6.153254 2.867280 2.184839 3.080126 4.189498 4.841973 4.219219 3.487075 2.989448 3.978609 1.096992 1.785836 1.779652 0.000000 6.930990 6.789009 7.411571 7.585637 8.062245 7.462813 6.570372 8.291669 9.288866 8.443954 7.980535 7.062787 8.147504 6.710131 6.954049 2.572917 3.030774 2.661648 1.520187 2.159258 2.165403 3.039635 4.057513 2.760887 4.488827 4.790758 5.012435 5.125925 0.000000 7.796353 7.712438 8.259749 8.350421 8.817014 8.339955 7.483261 9.082140 10.081130 9.249212 8.672651 7.882819 8.959926 7.421727 7.794028 3.480085 3.998511 3.675506 2.132022 2.445555 2.473188 4.017052 5.067925 3.797322 5.495357 5.864275 5.982913 6.067962 1.099058 0.000000 7.370055 7.040475 7.625067 8.138888 8.378270 7.488310 6.998566 8.277645 9.317626 8.287266 8.033028 7.630182 8.711229 7.407466 7.476426 2.912153 2.791614 2.149841 2.196931 3.094615 2.537515 3.474006 4.346766 3.001868 4.206111 4.577903 4.501811 4.976026 1.098478 1.769490 0.000000 6.770769 6.797742 7.612632 7.445317 8.299563 7.770162 6.217768 8.738752 9.691325 8.939632 8.516118 6.552316 7.650018 6.222859 6.306244 2.888876 3.482646 2.986689 2.190743 2.541523 3.096938 2.776161 3.819786 2.276101 4.777629 4.829789 5.368377 5.484852 1.099403 1.770281 1.784252 0.000000 4.077634 4.583367 5.599106 4.586428 6.134140 6.212541 3.519799 7.360084 8.092432 7.876339 7.218238 3.647770 4.718580 3.185048 3.647452 2.549851 3.835281 4.033643 2.988484 2.651288 3.986020 1.516510 2.137295 2.160877 4.490007 4.209726 5.496247 4.760822 3.544675 4.263231 4.311737 3.068613 0.000000 5.124056 5.617257 6.539738 5.533896 7.013597 7.113583 4.601419 8.182251 8.958990 8.672152 7.942620 4.598501 5.647285 4.011318 4.529819 2.893981 4.213014 4.271090 2.751032 2.222048 3.783076 2.191686 3.077245 2.530400 5.148770 4.991115 6.088798 5.495104 3.047497 3.550249 3.980249 2.500265 1.099188 0.000000 4.099399 4.798012 5.997975 4.635628 6.573551 6.670374 3.235472 7.918848 8.581194 8.442900 7.895402 3.067775 4.141133 2.728020 2.809356 3.464752 4.569830 4.640306 3.998719 3.709979 5.029855 2.131218 2.425643 2.468852 5.021411 4.512694 5.996456 5.349772 4.327145 5.062517 5.019531 3.639219 1.098890 1.770235 0.000000 3.498855 4.148211 5.035060 3.783016 5.392182 5.816781 3.238738 6.897603 7.551854 7.537798 6.683136 3.344187 4.318499 2.684405 3.660731 2.827963 4.221825 4.663657 3.330917 2.790452 4.155139 2.174543 2.503377 3.084693 4.756105 4.563984 5.828789 4.775020 4.232090 4.861547 5.041563 3.950444 1.097889 1.784461 1.779860 0.000000 3.878734 3.515599 3.724011 4.366001 4.180076 4.022592 4.249893 4.793102 5.663260 5.280207 4.399149 5.142176 5.993872 4.833465 5.625549 1.628049 2.563306 3.516541 2.514162 2.622749 2.637570 2.574825 2.712215 3.522965 3.062714 3.510617 4.036932 2.733979 3.945292 4.642284 4.374063 4.342173 3.138078 3.637369 4.080700 2.795923 0.000000 4.770970 4.127703 3.940662 5.223316 4.329150 3.932027 5.293345 4.372742 5.326630 4.735388 3.811619 6.284985 7.084215 6.011593 6.795591 2.310778 2.687617 3.726583 2.899882 3.202880 2.531136 3.586498 3.718514 4.384112 3.166951 3.926966 3.914444 2.683036 4.317738 4.907600 4.564861 4.957349 4.302201 4.681598 5.271476 3.997402 1.228996 0.000000 4.088147 4.115782 4.333091 4.278607 4.515152 4.895320 4.482106 5.602367 6.361964 6.222406 5.090370 5.082526 5.908981 4.525868 5.634199 2.327697 3.590648 4.410077 2.673838 2.262038 2.870914 2.995577 3.321133 3.997152 4.246331 4.587281 5.237263 3.940893 4.133754 4.629522 4.814290 4.458647 2.946272 3.258514 3.940607 2.322668 1.224933 2.034335 0.000000 5.977968 5.187954 5.360413 6.774680 6.130840 4.948070 6.050839 5.531866 6.609198 5.462795 5.286737 7.098983 8.039423 7.019632 7.270960 2.089502 1.098475 1.774016 2.542421 3.518846 2.240801 3.366176 3.667805 3.552550 2.152416 3.085982 2.445764 2.524959 3.221898 3.987868 2.889693 3.956309 4.619455 4.861311 5.469688 4.888840 2.767495 2.406946 3.757444 0.000000 2.197607 1.089710 2.196949 3.318092 3.318036 2.448948 2.453709 3.869523 4.384750 4.307522 4.373995 3.873843 4.360730 4.402669 4.315138 4.083021 4.099004 4.783415 5.567927 5.859130 5.963383 3.789803 2.761575 4.431556 3.038809 2.545512 3.808255 2.583776 6.510528 7.510994 6.621822 6.482798 4.585693 5.626410 4.733199 4.407507 3.710884 4.294568 4.519436 4.821074 0.000000 2.775966 2.285917 2.631820 3.395890 3.237533 3.090049 3.286454 4.085050 4.860506 4.671028 3.908584 4.357467 5.112853 4.238044 4.932098 2.312689 2.975991 3.933886 3.551090 3.662103 3.800826 2.712514 2.344572 3.710136 2.868231 3.064578 3.904502 2.324415 4.850217 5.665050 5.204602 5.071267 3.313722 4.107518 4.015439 2.880152 1.229865 2.030919 2.015623 3.414222 2.568081 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8572,1.6588,.0665;1.9833,.2779,.5367;2.7075,-.7729,-.1833;2.3676,2.137,-.9201;3.3117,-.6519,-1.2238;2.5913,-1.9356,.47;1.0653,2.3537,.8944;3.1992,-3.0692,-.1331;4.2828,-2.9192,-.2396;2.9996,-3.914,.5339;2.7653,-3.26,-1.1249;.8516,3.7205,.57;1.8012,4.2741,.5784;.3906,3.8172,-.423;.1788,4.1153,1.3381;-2.1292,-.6003,-.2178;-2.1295,-1.7009,.8016;-2.9938,-1.5449,1.4638;-3.3733,-.72,-1.0473;-3.2857,.0208,-1.8506;-3.3177,-1.7066,-1.5277;-2.0613,.7174,.491;-1.0914,.7473,1.0005;-2.8421,.7277,1.2675;-.8745,-1.8372,1.6446;-.6925,-.9533,2.2723;-1.0174,-2.69,2.3234;.0179,-2.0284,1.0359;-4.6995,-.5539,-.3231;-5.5039,-.6463,-1.0663;-4.8719,-1.3237,.4413;-4.8015,.4347,.147;-2.1844,1.9428,-.3939;-3.1649,2.0184,-.8849;-2.0664,2.8337,.2386;-1.4034,1.9635,-1.1653;-.8664,-.7796,-1.2297;-.8006,-1.9724,-1.5186;-1.0556,-.0785,-2.2162;-2.3025,-2.6309,.2432;1.5267,.0189,1.4916;.139,-.4084,-.6266; 0.5012960 0.2966277 0.2145582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1385,1.9903,.0938;2.3813,.6088,.5142;3.1608,-.3616,-.2595;2.5944,2.5404,-.8819;3.7133,-.1661,-1.3172;3.1622,-1.5456,.3648;1.3071,2.5911,.9558;3.8328,-2.6116,-.2928;4.8964,-2.3736,-.4348;3.7258,-3.4866,.3563;3.3768,-2.8099,-1.2732;.9814,3.9474,.6838;1.8834,4.5751,.7092;.5068,4.0435,-.3027;.2847,4.2576,1.4693;-1.6584,-.5606,-.2356;-1.5667,-1.6818,.7568;-2.4319,-1.6045,1.4316;-2.9025,-.7499,-1.052;-2.8791,.0128,-1.8389;-2.784,-1.7191,-1.5558;-1.6742,.7417,.5039;-.7026,.8287,1.0033;-2.4435,.6785,1.2893;-.2949,-1.7463,1.5832;-.1713,-.8681,2.2327;-.3655,-2.625,2.2401;.6016,-1.8541,.9603;-4.2269,-.6951,-.3076;-5.033,-.8308,-1.0422;-4.3323,-1.4905,.4427;-4.3934,.2739,.1842;-1.8946,1.9762,-.3489;-2.8831,1.9929,-.8292;-1.8341,2.8577,.3046;-1.1256,2.0713,-1.1267;-.3996,-.6263,-1.2672;-.252,-1.8042,-1.5858;-.652,.0816,-2.2348;-1.6788,-2.6088,.1782;1.9639,.2831,1.4669;.5834,-.1969,-.6666; 0.000000 1.464366 0.000000 2.588774 1.465618 0.000000 1.209347 2.392860 3.021592 0.000000 3.020141 2.393493 1.209201 2.960843 0.000000 3.691126 2.296432 1.338528 4.309572 2.244113 0.000000 1.339777 2.297481 3.692119 2.244253 4.307922 4.571984 0.000000 4.919133 3.623386 2.348404 5.331401 2.654092 1.420712 5.916580 0.000000 5.189346 4.015067 2.662865 5.444857 2.655469 2.081422 6.282089 1.099096 0.000000 5.708351 4.313329 3.234799 6.256048 3.718414 2.021165 6.568703 1.094717 1.798561 0.000000 5.142479 3.984201 2.658686 5.421430 2.665547 2.080302 6.198664 1.099303 1.789522 1.798588 0.000000 2.348809 3.624182 4.920084 2.651923 5.328024 5.918673 1.421108 7.218325 7.518840 7.931144 7.431657 0.000000 2.669161 4.002131 5.190444 2.678911 5.471097 6.262303 2.080633 7.513428 7.659633 8.277013 7.790908 1.099221 0.000000 2.652423 3.997363 5.143085 2.636842 5.388107 6.223794 2.081820 7.439976 7.775961 8.215811 7.493294 1.098985 1.789291 0.000000 3.235543 4.315266 5.709452 3.716378 6.252089 6.570911 2.021424 7.929643 8.298515 8.547051 8.187343 1.094823 1.798485 1.798718 0.000000 4.586084 4.271928 4.823428 5.302891 5.493673 4.956705 4.488541 5.862016 6.803817 6.156441 5.611581 5.304330 6.309700 5.088317 5.467866 0.000000 5.258579 4.570864 5.012554 6.150433 5.871739 4.747062 5.153279 5.578606 6.608329 5.606106 5.461897 6.179496 7.145229 6.180792 6.261943 1.500187 0.000000 5.966618 5.376544 5.973552 6.913492 6.883900 5.695184 5.639985 6.575267 7.601217 6.528090 6.520006 6.559952 7.571700 6.598812 6.461046 2.113700 1.099936 0.000000 5.850919 5.676106 6.127253 6.408698 6.646788 6.278624 5.737087 7.029005 7.990012 7.308065 6.612349 6.337351 7.373051 5.929741 6.449043 1.500020 2.434094 2.668381 0.000000 5.729036 5.793486 6.254245 6.104422 6.615392 6.616803 5.655242 7.370726 8.253765 7.790367 6.886571 6.062008 7.070217 5.483673 6.242737 2.095065 3.366310 3.675868 1.096119 0.000000 6.380579 6.031974 6.234107 6.893833 6.684520 6.251049 6.451587 6.795101 7.789278 7.011248 6.263007 7.162619 8.156675 6.753349 7.368128 2.086134 2.613740 3.010340 1.098792 1.757504 0.000000 4.032774 4.057674 5.017713 4.834926 5.758912 5.351774 3.537261 6.496618 7.332009 6.860046 6.425353 4.166591 5.233822 4.038482 4.138879 1.497766 2.439089 2.634296 2.480867 2.733489 3.395607 0.000000 3.201249 3.130167 4.235276 4.165824 5.086667 4.580548 2.673393 5.838243 6.608409 6.216997 5.921485 3.558639 4.561685 3.674729 3.598467 2.092589 2.666520 3.015701 3.399435 3.671672 4.168104 1.095884 0.000000 4.913710 4.887195 5.906738 5.793230 6.738940 6.101256 4.223310 7.260849 8.133997 7.501954 7.253437 4.773059 5.851667 4.749995 4.503920 2.115956 2.573628 2.287469 2.780773 3.227758 3.736237 1.101234 1.770664 0.000000 4.701268 3.721735 4.153918 5.727202 5.193730 3.670972 4.666176 4.615818 5.604904 4.549711 4.771985 5.903895 6.743047 6.141832 6.032876 2.563845 1.518081 2.147060 3.838871 4.635024 4.006233 3.042628 2.670807 3.253125 0.000000 4.252075 3.413204 4.191720 5.382153 5.308888 3.880705 3.972672 5.044829 5.921395 5.056142 5.352671 5.188110 6.014213 5.568892 5.202222 2.898083 2.188062 2.508870 4.273524 4.968524 4.680127 2.799798 2.161658 2.906057 1.099276 0.000000 5.672475 4.580460 4.879108 6.722262 5.944467 4.138365 5.626205 4.903190 5.908080 4.585834 5.136379 6.887060 7.696841 7.189979 6.955998 3.473089 2.128944 2.442317 4.559626 5.469378 4.591150 4.007659 3.683871 4.016845 1.099306 1.767572 0.000000 4.229940 3.071203 3.203941 5.164963 4.209395 2.646959 4.500841 3.547496 4.545478 3.576403 3.688379 5.820469 6.560500 6.032129 6.141015 2.865479 2.184620 3.080002 4.188958 4.841073 4.220323 3.482182 2.983308 3.974298 1.096945 1.785642 1.779696 0.000000 6.920286 6.785577 7.395409 7.571560 8.021540 7.468186 6.558980 8.284423 9.277257 8.454511 7.951195 7.047101 8.132910 6.697951 6.931163 2.572993 3.030392 2.659706 1.520205 2.159268 2.165342 3.039657 4.057271 2.759965 4.487864 4.788663 5.012535 5.124941 0.000000 7.789716 7.711528 8.244534 8.340787 8.775824 8.345785 7.476530 9.073908 10.066897 9.258866 8.642699 7.872947 8.951414 7.415907 7.776742 3.480169 3.997034 3.672128 2.132064 2.446584 2.472091 4.018138 5.068647 3.797316 5.493730 5.862025 5.981509 6.066803 1.099052 0.000000 7.355828 7.034526 7.610148 8.122914 8.341588 7.495067 6.980333 8.274443 9.312255 8.302107 8.007234 7.606801 8.688876 7.389027 7.443829 2.911068 2.789930 2.145347 2.196990 3.094710 2.538452 3.471610 4.343703 2.998113 4.203191 4.572265 4.500344 4.974252 1.098497 1.769517 0.000000 6.754209 6.791025 7.593911 7.423132 8.256263 7.773698 6.201627 8.730655 9.679503 8.949483 8.485936 6.529316 7.627157 6.201514 6.277381 2.890140 3.484729 2.988704 2.190683 2.540477 3.096830 2.777652 3.821135 2.277510 4.778781 4.829838 5.371649 5.484613 1.099400 1.770211 1.784325 0.000000 4.057300 4.571468 5.570542 4.555604 6.080730 6.203529 3.511541 7.338547 8.065088 7.869487 7.179830 3.636347 4.706018 3.168992 3.641382 2.550341 3.835576 4.034919 2.990332 2.654123 3.987919 1.516544 2.136875 2.160801 4.488813 4.210067 5.496528 4.755664 3.546462 4.267318 4.311269 3.070173 0.000000 5.105685 5.606655 6.511320 5.505061 6.957815 7.105762 4.593655 8.160386 8.929820 8.666463 7.902589 4.587319 5.635061 3.996723 4.521846 2.893507 4.213286 4.272691 2.751851 2.222613 3.783739 2.191826 3.077033 2.531556 5.147812 4.991426 6.089580 5.490390 3.050075 3.555368 3.981388 2.502505 1.099149 0.000000 4.071632 4.782429 5.969248 4.595671 6.522808 6.660037 3.219076 7.898359 8.556449 8.435989 7.859125 3.042745 4.114986 2.693489 2.793882 3.465206 4.569861 4.641012 3.999558 3.712090 5.030975 2.131378 2.426031 2.467804 5.020099 4.512718 5.996904 5.344524 4.326960 5.064770 5.016636 3.638706 1.098911 1.770216 0.000000 3.485741 4.138875 5.004486 3.757455 5.334506 5.804487 3.244204 6.871019 7.516672 7.525037 6.642317 3.352142 4.323562 2.689466 3.675324 2.829325 4.222399 4.665110 3.335019 2.796321 4.159558 2.174350 2.502039 3.084480 4.754811 4.564723 5.828225 4.769468 4.235809 4.868011 5.043049 3.953163 1.097915 1.784229 1.780135 0.000000 3.891184 3.526017 3.709788 4.375074 4.138880 4.024297 4.266888 4.775369 5.638580 5.275994 4.362333 5.160665 6.014379 4.853831 5.639982 1.628771 2.563729 3.517145 2.515150 2.623572 2.638652 2.575426 2.713695 3.523585 3.064297 3.515633 4.036880 2.733388 3.946295 4.643348 4.374470 4.343625 3.138726 3.635880 4.082488 2.797186 0.000000 4.788918 4.143315 3.935445 5.241487 4.298724 3.940622 5.311175 4.360014 5.306160 4.735577 3.778637 6.304953 7.107824 6.034703 6.809278 2.312391 2.689079 3.727777 2.901973 3.204206 2.533524 3.587590 3.720005 4.385463 3.169793 3.932363 3.914560 2.685820 4.320073 4.909246 4.567430 4.960055 4.303403 4.681045 5.273454 3.999160 1.229034 0.000000 4.105213 4.127535 4.316971 4.291349 4.467550 4.894283 4.507290 5.580170 6.328727 6.213804 5.051474 5.111823 5.940261 4.557733 5.660132 2.328530 3.591160 4.410644 2.674928 2.263055 2.872069 2.996900 3.323626 3.998169 4.248079 4.592590 5.237589 3.940460 4.134861 4.631203 4.815067 4.459434 2.947972 3.256764 3.943690 2.326224 1.225251 2.034030 0.000000 5.977496 5.191372 5.353833 6.774843 6.105523 4.959856 6.046398 5.531689 6.607881 5.478337 5.263695 7.093340 8.036094 7.018667 7.257354 2.089661 1.098459 1.773925 2.542912 3.518841 2.240501 3.366308 3.667454 3.553260 2.152458 3.086035 2.444663 2.526134 3.223501 3.987676 2.891634 3.959719 4.620265 4.862133 5.470167 4.890030 2.766841 2.407217 3.757013 0.000000 2.197817 1.089885 2.197444 3.318103 3.318634 2.448403 2.453471 3.868901 4.390184 4.306771 4.367086 3.873699 4.359070 4.404074 4.314644 4.090446 4.102490 4.784066 5.576205 5.869923 5.973961 3.791200 2.760920 4.428695 3.038786 2.543748 3.805349 2.584610 6.513968 7.516225 6.620922 6.485443 4.588223 5.629281 4.733372 4.412446 3.726739 4.311135 4.537233 4.826287 0.000000 2.789393 2.297009 2.614613 3.403497 3.196946 3.087555 3.305903 4.065591 4.836691 4.662955 3.872885 4.376911 5.133683 4.256759 4.949146 2.311628 2.975561 3.933904 3.550458 3.661553 3.800890 2.710665 2.343991 3.708648 2.869415 3.070162 3.904412 2.322351 4.849291 5.664525 5.202638 5.070886 3.311187 4.103421 4.014764 2.877040 1.229385 2.031242 2.015714 3.412936 2.586146 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8539,1.6608,.0696;1.9865,.2809,.5412;2.697,-.7732,-.1883;2.3598,2.1393,-.9191;3.2729,-.6583,-1.2454;2.602,-1.9306,.4772;1.0626,2.3536,.8996;3.1955,-3.0674,-.1343;4.2755,-2.9162,-.2715;3.0158,-3.9079,.5438;2.7351,-3.2657,-1.1127;.844,3.7201,.5762;1.791,4.2779,.5906;.3876,3.8165,-.4189;.1655,4.1103,1.3417;-2.1234,-.6045,-.2167;-2.1271,-1.693,.8156;-2.9902,-1.526,1.4765;-3.3704,-.7279,-1.0412;-3.2813,.002,-1.854;-3.3214,-1.7209,-1.5092;-2.0467,.721,.4764;-1.0761,.7518,.9843;-2.8261,.7447,1.254;-.8718,-1.8242,1.6593;-.6878,-.9351,2.279;-1.0156,-2.6707,2.3457;.0197,-2.0221,1.0516;-4.6938,-.546,-.3155;-5.5009,-.6464,-1.0548;-4.8668,-1.3036,.4609;-4.7906,.45,.1398;-2.1641,1.9372,-.4219;-3.1438,2.0116,-.9146;-2.0427,2.8345,.2009;-1.3826,1.9456,-1.1931;-.8635,-.8027,-1.2298;-.8032,-1.999,-1.505;-1.0518,-.1129,-2.2247;-2.304,-2.629,.2685;1.5363,.0223,1.4995;.1437,-.4279,-.6326; 0.5006124 0.2978054 0.2154603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1381,1.9886,.0994;2.3847,.607,.5186;3.1628,-.3614,-.26;2.5928,2.5406,-.8757;3.7126,-.1626,-1.3183;3.1677,-1.5464,.3621;1.3065,2.5869,.9627;3.8368,-2.6105,-.3;4.8997,-2.3714,-.4455;3.7329,-3.487,.3476;3.3774,-2.8072,-1.2792;.9794,3.9435,.6937;1.8806,4.5722,.7228;.5069,4.0419,-.2936;.2807,4.2507,1.4786;-1.6589,-.5611,-.2362;-1.5673,-1.6785,.7607;-2.4324,-1.5982,1.4352;-2.9037,-.7531,-1.051;-2.8792,.005,-1.8422;-2.7868,-1.7254,-1.5494;-1.6737,.7442,.4983;-.7021,.8327,.9973;-2.4428,.6842,1.2841;-.2956,-1.7401,1.5875;-.1726,-.8601,2.2347;-.3657,-2.6171,2.2466;.6009,-1.8492,.965;-4.2279,-.6919,-.3068;-5.0343,-.8312,-1.0405;-4.3344,-1.4823,.4485;-4.3931,.2805,.1787;-1.8939,1.9755,-.3592;-2.8823,1.9904,-.8397;-1.8336,2.8595,.2906;-1.1249,2.0673,-1.1375;-.4007,-.6315,-1.2686;-.2562,-1.8105,-1.5845;-.6542,.074,-2.238;-1.6797,-2.6077,.1858;1.9662,.278,1.4697;.584,-.2028,-.6706; 0.000000 1.464739 0.000000 2.588747 1.466053 0.000000 1.209197 2.392910 3.020795 0.000000 3.019360 2.393669 1.209055 2.959196 0.000000 3.691308 2.296703 1.338406 4.308838 2.243990 0.000000 1.339676 2.297742 3.692260 2.244180 4.307156 4.572636 0.000000 4.919087 3.623716 2.348319 5.330339 2.654141 1.420730 5.916927 0.000000 5.189690 4.015646 2.662969 5.443689 2.655104 2.081467 6.283163 1.099091 0.000000 5.708535 4.313655 3.234741 6.255191 3.718453 2.021241 6.569449 1.094717 1.798555 0.000000 5.141646 3.984265 2.658388 5.420068 2.666059 2.080248 6.197661 1.099311 1.789516 1.798590 0.000000 2.348835 3.624541 4.920155 2.652185 5.327078 5.919224 1.421126 7.218499 7.519515 7.931756 7.430613 0.000000 2.670159 4.002325 5.191327 2.681408 5.471780 6.262924 2.080514 7.514277 7.661123 8.277803 7.791284 1.099241 0.000000 2.651634 3.998027 5.142329 2.635142 5.385555 6.224078 2.082002 7.439291 7.774938 8.215977 7.491426 1.098968 1.789272 0.000000 3.235555 4.315605 5.709601 3.716569 6.251153 6.571705 2.021516 7.930013 8.299886 8.547969 8.185860 1.094827 1.798415 1.798729 0.000000 4.585946 4.276049 4.825854 5.301539 5.493861 4.962363 4.487869 5.865777 6.807056 6.162287 5.612242 5.302475 6.308603 5.087352 5.464015 0.000000 5.255017 4.571677 5.014983 6.146936 5.873431 4.753600 5.147171 5.585568 6.614905 5.615521 5.466736 6.172240 7.138683 6.175468 6.251830 1.500249 0.000000 5.961515 5.376573 5.975732 6.908176 6.885029 5.702245 5.631904 6.583257 7.608840 6.539267 6.525602 6.549864 7.562011 6.590834 6.447670 2.113671 1.099927 0.000000 5.853238 5.681581 6.130338 6.410222 6.647955 6.283952 5.739065 7.031956 7.992370 7.312659 6.612365 6.338807 7.375316 5.932781 6.448047 1.500091 2.433987 2.667854 0.000000 5.733956 5.800390 6.256474 6.107917 6.614734 6.620540 5.661663 7.370536 8.252854 7.791683 6.882664 6.068886 7.077767 5.491839 6.248093 2.094989 3.366062 3.675811 1.096107 0.000000 6.384934 6.038296 6.238641 6.898750 6.688633 6.256384 6.454630 6.798309 7.792183 7.014933 6.264244 7.166027 8.161354 6.759213 7.368310 2.086250 2.612675 3.008322 1.098820 1.757428 0.000000 4.029601 4.060736 5.018803 4.828880 5.756211 5.357651 3.534582 6.500533 7.335286 6.867085 6.425341 4.160868 5.228541 4.032003 4.132367 1.497748 2.439121 2.634430 2.480912 2.734501 3.395697 0.000000 3.195172 3.131808 4.235986 4.157077 5.083477 4.586834 2.667025 5.843000 6.612684 6.225053 5.922292 3.549146 4.552980 3.664263 3.588873 2.092739 2.666580 3.015827 3.399604 3.672566 4.168417 1.095840 0.000000 4.908181 4.888445 5.907640 5.785229 6.736378 6.107704 4.216806 7.266294 8.138843 7.511068 7.255050 4.762696 5.841576 4.739636 4.491686 2.115818 2.573487 2.287443 2.780491 3.228908 3.735463 1.101260 1.770461 0.000000 4.694822 3.719629 4.156252 5.721438 5.195924 3.678815 4.656259 4.625729 5.614493 4.562676 4.779886 5.893052 6.732729 6.133064 6.019464 2.564074 1.518077 2.146903 3.838959 4.635014 4.005797 3.042565 2.670801 3.252701 0.000000 4.244318 3.411293 4.194800 5.374623 5.310769 3.890355 3.960787 5.056067 5.932517 5.070922 5.361013 5.174583 6.000982 5.557315 5.186276 2.898934 2.188069 2.508147 4.273878 4.969466 4.680009 2.800403 2.162707 2.905627 1.099295 0.000000 5.665041 4.576631 4.880701 6.715905 5.946869 4.145190 5.614873 4.913917 5.918772 4.600177 5.145670 6.874754 7.684693 7.180293 6.940771 3.473338 2.129071 2.442929 4.559609 5.469191 4.589886 4.008217 3.684482 4.017430 1.099303 1.767612 0.000000 4.223898 3.068219 3.205774 5.160026 4.211893 2.653927 4.491900 3.556776 4.554233 3.587854 3.696285 5.811373 6.552178 6.024794 6.129849 2.865154 2.184557 3.079852 4.189039 4.840481 4.220731 3.481017 2.981911 3.973018 1.096931 1.785717 1.779514 0.000000 6.919306 6.789329 7.398218 7.569364 8.022143 7.474823 6.556892 8.289824 9.281856 8.462626 7.953657 7.043041 8.129313 6.695342 6.924234 2.573320 3.031784 2.660822 1.520218 2.159182 2.165387 3.038851 4.056690 2.758899 4.488887 4.788895 5.014314 5.125906 0.000000 7.790638 7.716227 8.247512 8.340792 8.776774 8.351736 7.476796 9.078036 10.070238 9.265220 8.643942 7.872081 8.951100 7.416836 7.773081 3.480387 3.997758 3.672509 2.132039 2.446669 2.471774 4.017858 5.068444 3.796862 5.494301 5.862086 5.982517 6.067475 1.099048 0.000000 7.352775 7.036801 7.613556 8.119371 8.343709 7.502899 6.974510 8.282655 9.319775 8.313313 8.013251 7.598460 8.681003 7.382833 7.431571 2.911353 2.791559 2.145847 2.197087 3.094713 2.538895 3.469766 4.342176 2.995059 4.204230 4.571499 4.502415 4.975871 1.098480 1.769466 0.000000 6.751384 6.794175 7.595787 7.417779 8.254694 7.780588 6.198430 8.736097 9.683926 8.958544 8.487667 6.522807 7.620695 6.195273 6.268732 2.890744 3.487332 2.992111 2.190657 2.540074 3.096836 2.777130 3.820834 2.277849 4.780912 4.831271 5.375190 5.485876 1.099396 1.770175 1.784333 0.000000 4.058038 4.577081 5.571427 4.551582 6.076518 6.208404 3.516279 7.340059 8.065711 7.873994 7.176867 3.638346 4.707527 3.168291 3.644587 2.550407 3.835680 4.035033 2.990593 2.655736 3.988793 1.516580 2.136939 2.160882 4.488902 4.210966 5.497102 4.754625 3.544793 4.266582 4.308747 3.067341 0.000000 5.107513 5.612496 6.512297 5.502849 6.953937 7.110300 4.599047 8.161288 8.929728 8.670242 7.899003 4.591189 5.638532 3.999206 4.526414 2.893263 4.213212 4.272691 2.751726 2.224114 3.784150 2.191833 3.077049 2.531813 5.147741 4.992022 6.090007 5.489342 3.047858 3.554242 3.978450 2.498708 1.099122 0.000000 4.070553 4.787444 5.970001 4.588600 6.517813 6.665620 3.222801 7.900882 8.558105 8.442016 7.856889 3.041454 4.112841 2.686469 2.795867 3.465339 4.570052 4.641140 3.999549 3.713576 5.031497 2.131551 2.426445 2.467848 5.020381 4.513787 5.997868 5.343612 4.324661 5.063395 5.013089 3.635279 1.098842 1.770020 0.000000 3.490448 4.146341 5.005252 3.756872 5.329773 5.808117 3.254631 6.870372 7.515070 7.526888 6.637145 3.361743 4.332251 2.697008 3.686010 2.829442 4.222497 4.665214 3.335622 2.797735 4.161257 2.174276 2.502015 3.084481 4.754955 4.565976 5.828566 4.768437 4.234614 4.867638 5.041456 3.950484 1.097928 1.784120 1.780257 0.000000 3.896438 3.533596 3.713295 4.379253 4.140227 4.028612 4.272204 4.776091 5.639018 5.277557 4.359776 5.165838 6.020720 4.859553 5.643341 1.629073 2.564174 3.517511 2.515376 2.622479 2.639863 2.575814 2.714594 3.523911 3.065464 3.518115 4.037370 2.734015 3.946672 4.643481 4.375665 4.343506 3.139000 3.635509 4.083128 2.797392 0.000000 4.795956 4.152240 3.942487 5.248874 4.305485 3.947374 5.316690 4.363745 5.309845 4.738829 3.780117 6.310669 7.115342 6.041428 6.812358 2.312285 2.690057 3.728247 2.900368 3.200481 2.532334 3.587962 3.721675 4.385675 3.172974 3.936511 3.916624 2.689952 4.319553 4.907689 4.568703 4.959411 4.303169 4.679545 5.273846 3.998970 1.229061 0.000000 4.114078 4.137284 4.320983 4.299129 4.468809 4.898250 4.516982 5.579533 6.327559 6.213898 5.047196 5.122074 5.951878 4.568640 5.668431 2.328074 3.591234 4.410308 2.674609 2.261051 2.874041 2.995907 3.323351 3.997111 4.248956 4.594457 5.238019 3.941186 4.133727 4.630200 4.814951 4.456787 2.946570 3.254575 3.942574 2.325046 1.225458 2.033914 0.000000 5.975763 5.192720 5.356700 6.773944 6.108818 4.965356 6.041972 5.537879 6.613820 5.485979 5.268795 7.088510 8.032172 7.016302 7.249283 2.089829 1.098448 1.773880 2.543120 3.518298 2.239529 3.366421 3.667533 3.553243 2.152410 3.085971 2.444061 2.526605 3.225911 3.989143 2.895349 3.962909 4.620506 4.862188 5.470436 4.890280 2.767044 2.407525 3.757444 0.000000 2.198543 1.089910 2.198200 3.318528 3.319100 2.449217 2.454249 3.869681 4.392272 4.307566 4.366464 3.874485 4.359532 4.405205 4.315457 4.093350 4.100766 4.782189 5.579693 5.875505 5.976608 3.796044 2.766009 4.431622 3.033598 2.540665 3.797778 2.577538 6.516454 7.519205 6.621156 6.489068 4.596423 5.636854 4.742693 4.421977 3.731971 4.316072 4.544722 4.823721 0.000000 2.794716 2.304843 2.616020 3.406363 3.195118 3.089853 3.312438 4.063866 4.835090 4.662420 3.867311 4.382824 5.140376 4.262100 4.954244 2.312557 2.975676 3.934571 3.551318 3.661981 3.801739 2.713014 2.346994 3.710791 2.869895 3.073335 3.904010 2.320823 4.850426 5.665447 5.203947 5.072210 3.313952 4.105414 4.018319 2.879547 1.229263 2.031180 2.016500 3.412008 2.592774 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8512,1.6617,.0708;1.9893,.2823,.5438;2.6995,-.7702,-.1889;2.3551,2.1408,-.9185;3.2725,-.6533,-1.2472;2.6096,-1.928,.4766;1.059,2.3527,.9013;3.2029,-3.0634,-.1377;4.2821,-2.9101,-.279;3.0275,-3.9045,.5407;2.7391,-3.2621,-1.1143;.8373,3.7188,.5783;1.7829,4.279,.5951;.3827,3.8149,-.4175;.1564,4.1068,1.3429;-2.1235,-.6078,-.216;-2.1254,-1.6904,.8225;-2.9883,-1.5202,1.4831;-3.3716,-.7368,-1.0381;-3.2829,-.0131,-1.8565;-3.3235,-1.7333,-1.4988;-2.0469,.7217,.4694;-1.0761,.7562,.9765;-2.8257,.7492,1.2476;-.8697,-1.8157,1.6663;-.6868,-.9235,2.282;-1.0116,-2.6595,2.3566;.0219,-2.015,1.0592;-4.6943,-.5487,-.3128;-5.502,-.6549,-1.0505;-4.8669,-1.2998,.4699;-4.7905,.451,.1344;-2.166,1.9328,-.4357;-3.146,2.0034,-.9283;-2.0454,2.8338,.1817;-1.3851,1.9374,-1.2074;-.8647,-.8111,-1.2298;-.8062,-2.0086,-1.5001;-1.0554,-.1257,-2.2276;-2.302,-2.6297,.2812;1.5385,.0217,1.5013;.144,-.4349,-.6363; 0.5008376 0.2974979 0.2154653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1369,1.9882,.1068;2.3856,.6059,.5239;3.1634,-.3599,-.2593;2.5929,2.5429,-.8658;3.7131,-.1567,-1.3165;3.1698,-1.5468,.3589;1.3032,2.5834,.9701;3.8381,-2.6086,-.3078;4.9006,-2.3687,-.4543;3.7356,-3.4872,.3371;3.377,-2.8022,-1.2868;.9771,3.9411,.7057;1.878,4.5699,.7431;.5104,4.0444,-.2839;.2739,4.2445,1.488;-1.6594,-.5623,-.2375;-1.5674,-1.6749,.7647;-2.4314,-1.5903,1.4401;-2.9058,-.7579,-1.0492;-2.881,-.0057,-1.8461;-2.7912,-1.734,-1.5408;-1.6718,.7464,.4909;-.7003,.8353,.9899;-2.4411,.6914,1.277;-.2947,-1.7341,1.5901;-.1703,-.8514,2.2335;-.3644,-2.6083,2.2529;.601,-1.8467,.9669;-4.2291,-.6892,-.3041;-5.0363,-.8334,-1.0358;-4.3359,-1.4733,.4577;-4.3927,.2874,.1737;-1.8893,1.9746,-.3719;-2.8774,1.9894,-.853;-1.8277,2.8613,.274;-1.1197,2.0614,-1.1503;-.403,-.639,-1.272;-.2617,-1.8199,-1.5823;-.6594,.0616,-2.2445;-1.6816,-2.6069,.1947;1.9659,.2733,1.4731;.5845,-.2093,-.6794; 0.000000 1.465169 0.000000 2.588646 1.466549 0.000000 1.208985 2.392985 3.019839 0.000000 3.018449 2.393902 1.208845 2.957358 0.000000 3.691448 2.296972 1.338287 4.307964 2.243800 0.000000 1.339630 2.298136 3.692468 2.244040 4.306350 4.573428 0.000000 4.918995 3.624080 2.348270 5.329146 2.654210 1.420738 5.917379 0.000000 5.189996 4.016242 2.663027 5.442340 2.654537 2.081526 6.284418 1.099085 0.000000 5.708687 4.313985 3.234720 6.254210 3.718501 2.021328 6.570342 1.094715 1.798530 0.000000 5.140825 3.984499 2.658294 5.418718 2.666956 2.080194 6.196703 1.099325 1.789533 1.798554 0.000000 2.348921 3.625011 4.920253 2.652409 5.326060 5.919881 1.421130 7.218758 7.520188 7.932500 7.429765 0.000000 2.671494 4.002373 5.192208 2.684831 5.472679 6.263374 2.080358 7.515072 7.662501 8.278385 7.791983 1.099268 0.000000 2.650625 3.999040 5.141601 2.632474 5.382650 6.224688 2.082211 7.438816 7.773738 8.216582 7.489930 1.098935 1.789201 0.000000 3.235646 4.316115 5.709839 3.716697 6.250159 6.572707 2.021640 7.930537 8.301466 8.549120 8.184438 1.094830 1.798326 1.798739 0.000000 4.586375 4.278589 4.827027 5.302742 5.494793 4.964440 4.486723 5.866402 6.807655 6.163697 5.611012 5.302897 6.309787 5.092277 5.460729 0.000000 5.250952 4.570125 5.015725 6.144649 5.875386 4.756197 5.139618 5.589365 6.618336 5.620362 5.470472 6.165803 7.132185 6.174702 6.241194 1.500304 0.000000 5.954170 5.372715 5.975172 6.902489 6.885428 5.704692 5.620308 6.587731 7.612684 6.545690 6.530056 6.538601 7.550098 6.586034 6.431591 2.113585 1.099917 0.000000 5.857107 5.686249 6.133249 6.416000 6.651545 6.286269 5.740903 7.032383 7.993037 7.312894 6.611259 6.343265 7.381220 5.942917 6.447595 1.500203 2.433608 2.667306 0.000000 5.741803 5.807580 6.259187 6.117227 6.617088 6.621809 5.669436 7.367985 8.250723 7.788832 6.877168 6.080602 7.091425 5.508686 6.255671 2.095113 3.365698 3.675863 1.096092 0.000000 6.391786 6.044605 6.243977 6.909156 6.696621 6.259147 6.458243 6.799478 7.794091 7.014219 6.265174 7.173072 8.170447 6.772734 7.369532 2.086250 2.610851 3.005953 1.098834 1.757285 0.000000 4.024356 4.060002 5.016509 4.822446 5.751526 5.358840 3.529154 6.500237 7.334480 6.869296 6.422106 4.155549 5.223342 4.029736 4.125059 1.497807 2.439015 2.634063 2.481473 2.736672 3.396060 0.000000 3.187224 3.129320 4.232786 4.147870 5.077590 4.588013 2.658988 5.843052 6.612244 6.227933 5.919379 3.541213 4.544801 3.658745 3.580433 2.092768 2.665289 3.013797 3.400094 3.675018 4.168650 1.095804 0.000000 4.899890 4.885886 5.905520 5.775932 6.732039 6.110175 4.206412 7.268406 8.140198 7.516346 7.254551 4.750908 5.829431 4.731851 4.476611 2.115774 2.573948 2.287530 2.779872 3.230045 3.734283 1.101285 1.770206 0.000000 4.687035 3.714365 4.155347 5.715145 5.196105 3.681516 4.645269 4.631081 5.619079 4.570198 4.785267 5.882804 6.721442 6.127871 6.006434 2.564312 1.518024 2.146727 3.838803 4.635010 4.004355 3.042639 2.669560 3.253909 0.000000 4.231953 3.402832 4.191494 5.363093 5.307183 3.892758 3.945308 5.060908 5.936380 5.079301 5.364790 5.159371 5.983903 5.547037 5.169305 2.899466 2.187971 2.507558 4.274069 4.970512 4.679012 2.800788 2.161603 2.907193 1.099315 0.000000 5.656000 4.569827 4.879716 6.708772 5.947900 4.147818 5.601842 4.921190 5.925113 4.610042 5.154106 6.862109 7.670347 7.173506 6.924877 3.473537 2.129090 2.443214 4.559190 5.468828 4.587550 4.008541 3.683294 4.019098 1.099290 1.767697 0.000000 4.219596 3.065326 3.206239 5.157057 4.213750 2.656765 4.485379 3.561537 4.558479 3.593605 3.701162 5.805831 6.546185 6.023036 6.122148 2.865199 2.184473 3.079696 4.188918 4.840004 4.219930 3.480818 2.981049 3.973897 1.096933 1.785915 1.779273 0.000000 6.918265 6.790957 7.399904 7.569799 8.024185 7.477838 6.552854 8.292386 9.284145 8.466176 7.955069 7.040115 8.127154 6.698486 6.915844 2.573698 3.032956 2.661973 1.520215 2.159196 2.165292 3.038532 4.055987 2.757303 4.489893 4.789525 5.015682 5.126832 0.000000 7.792424 7.719444 8.249985 8.344721 8.780105 8.354297 7.475875 9.079479 10.071689 9.266834 8.644269 7.873380 8.953676 7.424606 7.768705 3.480615 3.997984 3.672741 2.131945 2.446850 2.471154 4.018326 5.068508 3.795986 5.494519 5.862359 5.982714 6.067664 1.099043 0.000000 7.348556 7.036030 7.615245 8.117262 8.346723 7.506630 6.965540 8.287849 9.324507 8.319766 8.018563 7.589772 8.672566 7.381135 7.416470 2.911509 2.792753 2.146130 2.197198 3.094807 2.539261 3.467788 4.339406 2.991191 4.204894 4.570785 4.503698 4.977014 1.098470 1.769410 0.000000 6.747760 6.794819 7.596049 7.413970 8.253624 7.783893 6.192701 8.738650 9.685809 8.963408 8.488009 6.516694 7.614831 6.193944 6.258013 2.891688 3.490302 2.996024 2.190656 2.539803 3.096755 2.777508 3.821041 2.277985 4.783908 4.834071 5.379128 5.488120 1.099381 1.770131 1.784326 0.000000 4.054497 4.577173 5.566966 4.544982 6.068061 6.207089 3.516228 7.335667 8.060622 7.872272 7.168544 3.639286 4.708630 3.170208 3.645663 2.550776 3.835935 4.035577 2.993089 2.660497 3.991620 1.516625 2.136894 2.161080 4.488486 4.210661 5.497101 4.753469 3.546121 4.269627 4.308383 3.067839 0.000000 5.105272 5.613308 6.508610 5.498266 6.946629 7.109246 4.599371 8.156980 8.924671 8.668382 7.890816 4.592992 5.640943 4.003003 4.527232 2.893660 4.214288 4.274513 2.754469 2.228636 3.787342 2.191896 3.077015 2.532213 5.148129 4.992507 6.091029 5.488720 3.050091 3.558477 3.979369 2.499429 1.099097 0.000000 4.062997 4.785553 5.964119 4.576293 6.506830 6.664317 3.219405 7.896780 8.553002 8.441412 7.848571 3.036318 4.107507 2.679121 2.793477 3.465631 4.570078 4.641216 4.001472 3.718057 5.033698 2.131649 2.426562 2.467955 5.019929 4.513430 5.997837 5.342577 4.325104 5.065745 5.011315 3.635148 1.098764 1.769776 0.000000 3.491563 4.148361 5.000109 3.754563 5.320166 5.804856 3.261837 6.862819 7.506992 7.521510 6.625226 3.372638 4.343292 2.709325 3.697110 2.829799 4.222241 4.665320 3.338947 2.803400 4.165439 2.174242 2.501929 3.084590 4.753517 4.564638 5.827370 4.766115 4.236685 4.871612 5.042123 3.951230 1.097946 1.784068 1.780356 0.000000 3.905658 3.542783 3.717873 4.389234 4.144580 4.030966 4.280447 4.774527 5.638216 5.275376 4.355272 5.176184 6.032905 4.872854 5.650123 1.629223 2.564525 3.517726 2.515447 2.621234 2.640951 2.576212 2.716248 3.524328 3.066329 3.519586 4.037856 2.734759 3.946890 4.643391 4.376637 4.343422 3.138407 3.634056 4.083081 2.796494 0.000000 4.807063 4.162768 3.951335 5.262760 4.316968 3.951911 5.324777 4.365148 5.312541 4.737304 3.780500 6.321282 7.128486 6.055755 6.818404 2.311655 2.689662 3.727623 2.898840 3.197127 2.531330 3.587874 3.722761 4.385457 3.173734 3.937836 3.916720 2.691326 4.318882 4.906041 4.569545 4.958763 4.302580 4.678113 5.273704 3.998411 1.229186 0.000000 4.130315 4.151180 4.328067 4.316894 4.475261 4.901732 4.532715 5.577454 6.326541 6.210826 5.040930 5.141228 5.974040 4.590785 5.683237 2.327465 3.590969 4.409627 2.673298 2.258037 2.874686 2.996064 3.325923 3.996520 4.249887 4.596214 5.238490 3.942440 4.131756 4.628119 4.813952 4.453765 2.945934 3.251501 3.942852 2.325587 1.225698 2.033891 0.000000 5.975227 5.193515 5.359935 6.776205 6.114784 4.968560 6.037360 5.542541 6.618459 5.490109 5.274698 7.085604 8.029778 7.019499 7.241400 2.089927 1.098437 1.773871 2.542525 3.516978 2.237182 3.366395 3.666627 3.553424 2.152311 3.085839 2.443596 2.526726 3.227389 3.989178 2.898135 3.965720 4.621042 4.863463 5.470695 4.890523 2.767385 2.406907 3.757018 0.000000 2.199300 1.089878 2.199083 3.318859 3.319607 2.450240 2.455315 3.870678 4.394087 4.308584 4.366597 3.875457 4.358980 4.407536 4.316657 4.094777 4.096515 4.776003 5.582012 5.881103 5.978543 3.797569 2.767278 4.431134 3.025531 2.531125 3.787139 2.571714 6.516352 7.520051 6.617704 6.490019 4.600093 5.640316 4.746251 4.427256 3.738942 4.321973 4.556069 4.820212 0.000000 2.803010 2.314394 2.617207 3.412218 3.193314 3.090425 3.322140 4.059656 4.831471 4.659140 3.858813 4.392947 5.151399 4.272647 4.962867 2.314033 2.977231 3.936342 3.552413 3.662246 3.802888 2.715467 2.351236 3.713869 2.872045 3.076834 3.905648 2.321971 4.851962 5.666586 5.205812 5.074100 3.314070 4.104725 4.019433 2.877826 1.229220 2.031117 2.017461 3.412877 2.602797 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8501,1.6613,.0724;1.9904,.2821,.5464;2.7,-.7698,-.189;2.355,2.1409,-.9159;3.2727,-.6509,-1.247;2.6117,-1.9282,.4753;1.0561,2.3514,.9019;3.204,-3.0629,-.1412;4.2828,-2.9093,-.2846;3.03,-3.9048,.5365;2.7381,-3.2605,-1.1171;.8354,3.718,.5804;1.7808,4.2785,.6037;.3865,3.8162,-.4178;.1502,4.1043,1.3419;-2.1243,-.6095,-.2157;-2.125,-1.6848,.8305;-2.986,-1.5088,1.4919;-3.3748,-.7437,-1.0336;-3.2865,-.028,-1.8591;-3.3297,-1.7445,-1.485;-2.0445,.7246,.4605;-1.0734,.7604,.9669;-2.8225,.7589,1.2391;-.8676,-1.806,1.6724;-.6827,-.9101,2.282;-1.0087,-2.6453,2.3682;.0224,-2.0102,1.0646;-4.6956,-.5462,-.3073;-5.505,-.6588,-1.0421;-4.8677,-1.289,.4835;-4.7893,.4582,.1298;-2.1613,1.93,-.4525;-3.1413,1.9995,-.9452;-2.0388,2.8348,.1588;-1.3807,1.9276,-1.2246;-.8683,-.8215,-1.2316;-.8136,-2.0212,-1.4936;-1.0627,-.1433,-2.2338;-2.3041,-2.6277,.2963;1.5386,.0202,1.503;.1436,-.4435,-.6449; 0.5010031 0.2973639 0.2155161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1362,1.9873,.118;2.3865,.6031,.5283;3.1639,-.3583,-.2607;2.5931,2.548,-.8506;3.7155,-.1484,-1.3156;3.1685,-1.5493,.3496;1.3006,2.5767,.9836;3.8364,-2.6073,-.3234;4.8992,-2.3674,-.4679;3.733,-3.4899,.3159;3.3756,-2.7946,-1.3038;.9736,3.9357,.7269;1.8735,4.5654,.7724;.511,4.0451,-.2639;.2667,4.2329,1.5083;-1.6592,-.5634,-.2382;-1.5668,-1.6676,.7734;-2.4295,-1.576,1.4496;-2.9065,-.7658,-1.0469;-2.8812,-.0227,-1.8522;-2.7937,-1.7474,-1.5276;-1.6708,.7514,.4793;-.6999,.8429,.9791;-2.4414,.7039,1.2647;-.2928,-1.7221,1.5968;-.1656,-.8341,2.2323;-.363,-2.5904,2.2672;.6015,-1.8421,.973;-4.2293,-.6868,-.3018;-5.037,-.8385,-1.0315;-4.3367,-1.462,.469;-4.3915,.2954,.1647;-1.8849,1.9726,-.3942;-2.8719,1.9844,-.8778;-1.8242,2.8644,.2448;-1.1133,2.0523,-1.1712;-.4044,-.649,-1.2734;-.2642,-1.833,-1.5734;-.6631,.0425,-2.2519;-1.6835,-2.6041,.2113;1.9692,.2665,1.4771;.5851,-.2146,-.6875; 0.000000 1.465307 0.000000 2.588711 1.466718 0.000000 1.208861 2.393128 3.020012 0.000000 3.018400 2.393979 1.208710 2.957530 0.000000 3.691503 2.297060 1.338297 4.308120 2.243707 0.000000 1.339733 2.298167 3.692478 2.244026 4.306313 4.573340 0.000000 4.919014 3.624210 2.348312 5.329341 2.654272 1.420714 5.917213 0.000000 5.190483 4.016257 2.662876 5.442989 2.653950 2.081546 6.285008 1.099083 0.000000 5.708717 4.314081 3.234765 6.254390 3.718540 2.021334 6.570155 1.094711 1.798512 0.000000 5.140440 3.984876 2.658622 5.418596 2.667889 2.080157 6.195842 1.099340 1.789593 1.798487 0.000000 2.349109 3.625112 4.920409 2.652675 5.326281 5.919870 1.421075 7.218703 7.521051 7.932371 7.428926 0.000000 2.672765 4.002803 5.193749 2.687348 5.474754 6.264625 2.080283 7.516790 7.665301 8.279768 7.793329 1.099290 0.000000 2.649799 3.999023 5.140743 2.630674 5.381480 6.223823 2.082211 7.437525 7.772887 8.215464 7.487858 1.098911 1.789156 0.000000 3.235800 4.316117 5.709783 3.716876 6.250129 6.572433 2.021640 7.930110 8.302349 8.548612 8.182771 1.094829 1.798291 1.798755 0.000000 4.586742 4.279681 4.827479 5.304530 5.497285 4.962310 4.484774 5.864063 6.805904 6.160150 5.609180 5.301348 6.309164 5.093951 5.455555 0.000000 5.244102 4.565590 5.016287 6.141169 5.879991 4.755754 5.126447 5.592981 6.621213 5.623006 5.478337 6.152427 7.119405 6.166686 6.222320 1.500373 0.000000 5.942754 5.365684 5.974407 6.893856 6.888002 5.705116 5.601422 6.593088 7.616622 6.551646 6.539466 6.517825 7.529358 6.571112 6.404382 2.113632 1.099909 0.000000 5.862235 5.689544 6.134628 6.423838 6.656138 6.282533 5.744107 7.027258 7.989377 7.304873 6.606581 6.348634 7.387822 5.952897 6.448611 1.500260 2.433411 2.667703 0.000000 5.752970 5.814402 6.260066 6.130250 6.619677 6.616482 5.682094 7.358300 8.243130 7.776249 6.865248 6.097550 7.109628 5.529636 6.269948 2.095436 3.365604 3.676854 1.096090 0.000000 6.400020 6.048635 6.247177 6.922895 6.706039 6.253906 6.462749 6.793276 7.790297 7.002339 6.261544 7.181384 8.180714 6.787537 7.371977 2.086066 2.608910 3.004354 1.098807 1.757127 0.000000 4.018931 4.060306 5.015306 4.814334 5.748355 5.359985 3.523567 6.500419 7.334142 6.871441 6.420239 4.146572 5.214881 4.020112 4.115049 1.497815 2.438999 2.633229 2.481509 2.738662 3.395931 0.000000 3.177268 3.128338 4.231876 4.135145 5.073843 4.591709 2.647335 5.846288 6.614384 6.234080 5.920485 3.525581 4.530176 3.642187 3.564630 2.092687 2.663864 3.010610 3.400173 3.677421 4.168538 1.095800 0.000000 4.890461 4.884728 5.905421 5.763799 6.729871 6.114381 4.193912 7.273073 8.143674 7.524057 7.257649 4.732414 5.811345 4.713455 4.454967 2.115726 2.574916 2.287462 2.778399 3.230549 3.732262 1.101276 1.770188 0.000000 4.674054 3.704936 4.154402 5.705462 5.198533 3.683260 4.625427 4.639163 5.624673 4.579654 4.798022 5.862622 6.701084 6.112966 5.981807 2.564548 1.517946 2.146695 3.838659 4.635073 4.002200 3.043970 2.669500 3.257618 0.000000 4.210660 3.388579 4.186585 5.343625 5.302919 3.895269 3.917032 5.068823 5.940986 5.091714 5.374745 5.129815 5.953494 5.522282 5.136681 2.899564 2.187809 2.507583 4.274388 4.971573 4.677419 2.802239 2.160657 2.912207 1.099304 0.000000 5.641044 4.558730 4.879753 6.698026 5.952634 4.151289 5.578075 4.934287 5.934816 4.625371 5.174064 6.837326 7.644749 7.155456 6.894197 3.473639 2.128931 2.442888 4.558750 5.468519 4.584777 4.009339 3.682448 4.022124 1.099283 1.767716 0.000000 4.213168 3.059862 3.207741 5.154144 4.219358 2.657858 4.473762 3.568119 4.563228 3.599130 3.713059 5.794910 6.535570 6.016352 6.107640 2.865768 2.184436 3.079681 4.188594 4.839541 4.217752 3.483243 2.983699 3.978186 1.096946 1.786148 1.779130 0.000000 6.917121 6.791236 7.400531 7.570327 8.027221 7.476330 6.548436 8.291230 9.283387 8.463830 7.954889 7.035286 8.123009 6.697932 6.906031 2.573804 3.034250 2.664143 1.520179 2.159164 2.165225 3.037112 4.054220 2.753984 4.491378 4.791323 5.017159 5.127940 0.000000 7.795010 7.721372 8.251012 8.349862 8.784254 8.351263 7.475937 9.075708 10.068970 9.260580 8.641310 7.874798 8.956106 7.430983 7.765237 3.480621 3.998412 3.674136 2.131795 2.446773 2.470752 4.017648 5.067517 3.793243 5.495130 5.863703 5.983079 6.067757 1.099045 0.000000 7.342973 7.033396 7.616345 8.114389 8.351479 7.506662 6.953738 8.290940 9.327357 8.321985 8.024812 7.576278 8.659526 7.373248 7.396095 2.911431 2.794102 2.147573 2.197259 3.094849 2.539459 3.464921 4.335695 2.985985 4.206251 4.571763 4.505225 4.978324 1.098475 1.769382 0.000000 6.743573 6.794665 7.595487 7.408759 8.252932 7.784003 6.186655 8.738572 9.685437 8.964272 8.487133 6.507842 7.606081 6.186962 6.245617 2.892239 3.493189 3.000445 2.190671 2.539712 3.096716 2.776474 3.819740 2.275878 4.787499 4.838234 5.383029 5.491028 1.099373 1.770122 1.784323 0.000000 4.053665 4.579446 5.562466 4.537873 6.059070 6.204374 3.522874 7.329035 8.053913 7.867919 7.157243 3.644416 4.712701 3.170625 3.654824 2.550737 3.836032 4.035917 2.994696 2.664517 3.993562 1.516598 2.136862 2.161208 4.488789 4.210928 5.497292 4.754227 3.546348 4.271308 4.307214 3.067260 0.000000 5.106151 5.615664 6.503812 5.494048 6.937905 7.104970 4.607046 8.148238 8.916107 8.661307 7.877291 4.601091 5.648295 4.008382 4.538643 2.893285 4.215086 4.276623 2.755642 2.231229 3.788791 2.191943 3.077076 2.532793 5.149135 4.994078 6.092210 5.489240 3.051173 3.560979 3.979588 2.499767 1.099138 0.000000 4.058361 4.787865 5.960039 4.562078 6.496155 6.664777 3.223798 7.893399 8.548923 8.441863 7.839631 3.034446 4.104254 2.665713 2.800187 3.465551 4.569968 4.640630 4.002239 3.721563 5.034850 2.131522 2.426884 2.467553 5.020842 4.514448 5.998382 5.344615 4.323658 5.065831 5.008010 3.632796 1.098762 1.769749 0.000000 3.496544 4.151761 4.993402 3.753156 5.308613 5.798135 3.277963 6.850614 7.495250 7.510937 6.607553 3.391939 4.360592 2.726364 3.720098 2.830199 4.221896 4.665344 3.342498 2.809742 4.169871 2.174222 2.501428 3.084673 4.751927 4.562166 5.825838 4.764856 4.238771 4.875597 5.042815 3.951903 1.097959 1.784173 1.780418 0.000000 3.916772 3.550080 3.720546 4.402823 4.150373 4.026205 4.290267 4.766777 5.632935 5.264459 4.346550 5.188387 6.046853 4.887916 5.658716 1.629011 2.564816 3.517859 2.515086 2.619538 2.641939 2.576250 2.717863 3.524446 3.066329 3.518768 4.038209 2.735247 3.946527 4.642819 4.377204 4.342466 3.136539 3.630482 4.082272 2.794632 0.000000 4.818415 4.168619 3.955883 5.280095 4.329154 3.944800 5.332125 4.356264 5.307382 4.721440 3.774282 6.332455 7.142211 6.071811 6.824400 2.310990 2.689147 3.727316 2.897944 3.194326 2.531397 3.587594 3.723531 4.385232 3.172271 3.935826 3.915826 2.689495 4.318836 4.905366 4.571018 4.958352 4.301089 4.675119 5.272987 3.997208 1.229353 0.000000 4.151455 4.164549 4.332495 4.340940 4.481589 4.897171 4.554802 5.566509 6.318939 6.196494 5.025777 5.168010 6.003096 4.620737 5.706344 2.326879 3.590745 4.409181 2.671788 2.254812 2.875372 2.996232 3.328790 3.995738 4.250100 4.596088 5.238764 3.943398 4.129441 4.625698 4.812701 4.450271 2.944363 3.246296 3.942670 2.325889 1.225740 2.033909 0.000000 5.973268 5.191437 5.363134 6.779467 6.124563 4.967261 6.028415 5.545770 6.621900 5.489424 5.284506 7.077715 8.022985 7.018043 7.226972 2.089761 1.098434 1.773909 2.541300 3.515153 2.233943 3.366158 3.665814 3.553404 2.152132 3.085643 2.443499 2.526236 3.228039 3.988477 2.900040 3.967635 4.620911 4.863432 5.470383 4.890587 2.768177 2.407098 3.756708 0.000000 2.199221 1.089805 2.199517 3.318638 3.319796 2.450926 2.455178 3.871383 4.393838 4.309329 4.368248 3.875157 4.357340 4.408543 4.316433 4.098291 4.091340 4.769014 5.586460 5.890207 5.980736 3.805311 2.775676 4.437285 3.014146 2.517741 3.771629 2.563328 6.518737 7.523357 6.615693 6.494694 4.611569 5.650915 4.759997 4.438976 3.746668 4.324454 4.569930 4.815001 0.000000 2.811333 2.322082 2.617816 3.419232 3.193474 3.087260 3.331093 4.053279 4.826443 4.652292 3.850046 4.401859 5.161411 4.281368 4.970225 2.315231 2.979266 3.938046 3.553042 3.661764 3.804101 2.717304 2.355211 3.716746 2.874254 3.077815 3.908181 2.325112 4.852776 5.667050 5.207396 5.074682 3.312224 4.101563 4.019230 2.873554 1.229227 2.030976 2.017698 3.415213 2.613993 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8495,1.6608,.0747;1.9913,.2812,.5477;2.7005,-.7697,-.1899;2.3553,2.1423,-.912;3.275,-.6486,-1.2464;2.6104,-1.9296,.4716;1.0535,2.3488,.9042;3.2022,-3.0634,-.147;4.2812,-2.9104,-.2895;3.0272,-3.9067,.5288;2.7366,-3.2587,-1.1235;.8321,3.7157,.5849;1.7764,4.2777,.6134;.3872,3.8156,-.4149;.1431,4.0993,1.3444;-2.1243,-.6116,-.214;-2.1238,-1.6739,.8456;-2.9826,-1.4881,1.5072;-3.3767,-.7555,-1.0274;-3.2888,-.0528,-1.864;-3.3342,-1.7631,-1.4638;-2.0427,.7307,.4455;-1.0719,.7712,.952;-2.8211,.7759,1.2232;-.8643,-1.7872,1.6853;-.6758,-.884,2.283;-1.0052,-2.6174,2.3919;.0235,-2.0013,1.0776;-4.6958,-.5448,-.3018;-5.5066,-.6677,-1.0335;-4.8676,-1.2749,.5007;-4.7873,.4664,.1197;-2.157,1.9247,-.4826;-3.1363,1.9891,-.9776;-2.0345,2.8369,.1176;-1.3752,1.9119,-1.2534;-.8711,-.8367,-1.23;-.818,-2.0399,-1.4766;-1.0688,-.1717,-2.2405;-2.306,-2.6229,.3235;1.542,.019,1.5054;.1435,-.4522,-.6522; 0.5012119 0.2972621 0.2156806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1363,1.9857,.1301;2.389,.5997,.5331;3.1657,-.3568,-.2628;2.5926,2.5528,-.835;3.7189,-.1395,-1.3152;3.1687,-1.5523,.3388;1.2992,2.5687,.9987;3.836,-2.606,-.3415;4.899,-2.3659,-.4841;3.7317,-3.493,.2915;3.3751,-2.7861,-1.3232;.9698,3.9285,.75;1.8681,4.56,.8027;.5102,4.0434,-.2415;.2597,4.2189,1.531;-1.6596,-.5644,-.2387;-1.5669,-1.6591,.7831;-2.4284,-1.5601,1.4598;-2.9076,-.7741,-1.0446;-2.8815,-.0406,-1.8587;-2.7963,-1.7613,-1.5141;-1.6707,.7568,.4669;-.7009,.8509,.9684;-2.4433,.7175,1.2506;-.2918,-1.7074,1.6051;-.1623,-.8131,2.2312;-.3625,-2.5688,2.2844;.6013,-1.8356,.9811;-4.23,-.6846,-.3003;-5.038,-.8442,-1.0279;-4.3382,-1.4502,.4799;-4.391,.3033,.1544;-1.8805,1.9705,-.418;-2.8655,1.9788,-.9057;-1.8219,2.8677,.2135;-1.1057,2.043,-1.1925;-.4058,-.6598,-1.2741;-.2664,-1.8469,-1.5623;-.6664,.0215,-2.2592;-1.6855,-2.6007,.23;1.9747,.2583,1.4815;.5852,-.22,-.6949; 0.000000 1.465404 0.000000 2.588716 1.466822 0.000000 1.208755 2.393242 3.020155 0.000000 3.018268 2.393970 1.208605 2.957590 0.000000 3.691466 2.297101 1.338292 4.308228 2.243664 0.000000 1.339813 2.298152 3.692393 2.244007 4.306190 4.573090 0.000000 4.918917 3.624279 2.348321 5.329427 2.654357 1.420700 5.916881 0.000000 5.190995 4.016144 2.662658 5.443875 2.653342 2.081560 6.285504 1.099079 0.000000 5.708646 4.314146 3.234786 6.254484 3.718606 2.021351 6.569803 1.094707 1.798502 0.000000 5.139737 3.985194 2.658911 5.417922 2.668821 2.080125 6.194713 1.099353 1.789644 1.798426 0.000000 2.349293 3.625182 4.920479 2.652944 5.326402 5.919702 1.421029 7.218458 7.522002 7.932053 7.427565 0.000000 2.674172 4.003512 5.195566 2.689959 5.476868 6.266329 2.080215 7.518913 7.668796 8.281688 7.794579 1.099311 0.000000 2.648812 3.998640 5.139429 2.628767 5.380027 6.222209 2.082184 7.435440 7.771692 8.213432 7.484606 1.098889 1.789135 0.000000 3.235923 4.316056 5.709589 3.717042 6.249977 6.571920 2.021630 7.929420 8.303198 8.547824 8.180577 1.094828 1.798268 1.798783 0.000000 4.587779 4.282748 4.829800 5.305942 5.501518 4.962014 4.483529 5.863430 6.805884 6.158248 5.608900 5.298781 6.307796 5.093124 5.449345 0.000000 5.236935 4.562287 5.018758 6.136779 5.886569 4.757642 5.112349 5.599348 6.626707 5.628535 5.489093 6.136590 7.104759 6.154977 6.200582 1.500407 0.000000 5.931091 5.360160 5.975738 6.884207 6.892560 5.708288 5.581693 6.601586 7.623547 6.561098 6.551978 6.494363 7.506527 6.552093 6.374029 2.113625 1.099900 0.000000 5.868320 5.694778 6.137596 6.431461 6.662228 6.280153 5.748634 7.023220 7.986861 7.297798 6.602828 6.353664 7.394059 5.961106 6.449468 1.500327 2.433371 2.668208 0.000000 5.765390 5.823185 6.262276 6.143241 6.623471 6.612063 5.696649 7.349045 8.236077 7.763894 6.853466 6.114847 7.127899 5.549605 6.284940 2.095680 3.365574 3.677811 1.096090 0.000000 6.408916 6.054181 6.251728 6.936325 6.716929 6.249646 6.468128 6.787906 7.787406 6.991003 6.258813 7.189116 8.190419 6.800541 7.373920 2.085993 2.607488 3.003245 1.098785 1.756972 0.000000 4.014591 4.063297 5.016294 4.805833 5.746847 5.363573 3.519431 6.502717 7.335937 6.875879 6.419976 4.136689 5.205799 4.007536 4.104281 1.497815 2.438736 2.632113 2.481549 2.740447 3.395869 0.000000 3.168668 3.130576 4.233843 4.122594 5.072509 4.598491 2.636728 5.852363 6.619437 6.243146 5.923969 3.508619 4.514929 3.622544 3.547177 2.092665 2.661726 3.006476 3.400330 3.679961 4.168589 1.095815 0.000000 4.882337 4.886762 5.908114 5.751412 6.729808 6.121948 4.182992 7.280807 8.150208 7.535211 7.263150 4.712861 5.792613 4.691720 4.432291 2.115538 2.575816 2.287216 2.776395 3.230204 3.729925 1.101261 1.770146 0.000000 4.659468 3.695768 4.155411 5.694098 5.203033 3.688191 4.602650 4.651351 5.634033 4.593738 4.815009 5.838345 6.677551 6.093062 5.952377 2.564540 1.517858 2.146620 3.838523 4.634944 4.000579 3.044522 2.667955 3.261104 0.000000 4.187102 3.374716 4.183731 5.321659 5.300343 3.901678 3.884842 5.081246 5.949796 5.109524 5.388782 5.094968 5.918950 5.491165 5.098012 2.898973 2.187588 2.507676 4.274218 4.971721 4.675894 2.802267 2.157302 2.916756 1.099310 0.000000 5.623947 4.547226 4.881544 6.685315 5.959528 4.157941 5.550518 4.952173 5.948875 4.646344 5.199202 6.807641 7.615171 7.131845 6.857634 3.473605 2.128806 2.442397 4.558558 5.468294 4.582982 4.009234 3.679789 4.024647 1.099278 1.767808 0.000000 4.205172 3.054125 3.211021 5.149914 4.227193 2.661715 4.459354 3.578565 4.571471 3.608634 3.729243 5.780512 6.522350 6.005531 6.089037 2.866237 2.184346 3.079601 4.188344 4.839051 4.216028 3.485222 2.985565 3.982521 1.096963 1.786379 1.779033 0.000000 6.917018 6.793753 7.403041 7.570579 8.031874 7.476748 6.545477 8.291757 9.284305 8.463223 7.956112 7.030017 8.118401 6.695289 6.896000 2.573954 3.035682 2.666438 1.520153 2.159077 2.165203 3.035770 4.052331 2.750081 4.492865 4.792789 5.018753 5.129099 0.000000 7.798731 7.725456 8.253735 8.354798 8.789871 8.349821 7.477688 9.073201 10.067525 9.255565 8.639356 7.876130 8.958273 7.435734 7.762017 3.480674 3.999070 3.675753 2.131672 2.446691 2.470365 4.017012 5.066460 3.789829 5.495866 5.864767 5.983807 6.067997 1.099047 0.000000 7.338113 7.032868 7.619488 8.111067 8.358064 7.508976 6.942773 8.296292 9.332417 8.326629 8.033138 7.561679 8.645557 7.362634 7.374608 2.911438 2.795673 2.149322 2.197329 3.094855 2.539764 3.462202 4.331738 2.980507 4.207838 4.572897 4.507064 4.979801 1.098476 1.769349 0.000000 6.740681 6.797076 7.596965 7.403339 8.253825 7.786318 6.182524 8.740351 9.686919 8.967167 8.487646 6.498838 7.597091 6.177952 6.233448 2.892801 3.496026 3.004731 2.190692 2.539503 3.096709 2.775501 3.818265 2.273031 4.790761 4.841682 5.386546 5.493773 1.099369 1.770106 1.784320 0.000000 4.054042 4.583936 5.559171 4.530064 6.050587 6.202967 3.532086 7.323132 8.047959 7.864497 7.145997 3.649978 4.716743 3.169208 3.665331 2.550772 3.836025 4.036250 2.996694 2.668676 3.995772 1.516600 2.137007 2.161278 4.488170 4.209384 5.496536 4.754260 3.547267 4.273661 4.306728 3.067501 0.000000 5.107951 5.619823 6.499545 5.488681 6.928851 7.101336 4.617354 8.139352 8.907386 8.654354 7.862797 4.610045 5.655826 4.012436 4.552232 2.892560 4.215792 4.279044 2.756706 2.232976 3.789876 2.191995 3.077278 2.533531 5.149376 4.994222 6.092771 5.488926 3.053132 3.564228 3.980804 2.501563 1.099179 0.000000 4.056174 4.793577 5.958272 4.548264 6.486967 6.667732 3.232286 7.891903 8.546826 8.444444 7.831735 3.034307 4.102113 2.651120 2.809780 3.465577 4.569680 4.639703 4.003038 3.724878 5.036047 2.131470 2.427739 2.466858 5.020932 4.513790 5.997834 5.346278 4.322185 5.065812 5.004732 3.630367 1.098768 1.769702 0.000000 3.501847 4.156186 4.986786 3.750310 5.296631 5.791461 3.295681 6.837952 7.483041 7.500032 6.588943 3.411173 4.377149 2.741754 3.743881 2.831086 4.221594 4.665499 3.347350 2.817565 4.175446 2.174234 2.500894 3.084714 4.749175 4.557341 5.823210 4.762569 4.242294 4.881216 5.044728 3.953989 1.097969 1.784253 1.780503 0.000000 3.928489 3.558598 3.724290 4.416314 4.157540 4.021810 4.300748 4.759226 5.628094 5.253333 4.338031 5.200176 6.060548 4.901603 5.666890 1.628852 2.565005 3.517916 2.514869 2.618101 2.642992 2.576397 2.720018 3.524602 3.066001 3.517103 4.038463 2.735473 3.946312 4.642420 4.377860 4.341690 3.134656 3.626049 4.081916 2.793141 0.000000 4.829752 4.174710 3.960896 5.297172 4.342640 3.937113 5.339300 4.346966 5.302157 4.704399 3.768232 6.342740 7.155283 6.086354 6.829338 2.310378 2.688482 3.726888 2.897371 3.192138 2.531828 3.587346 3.724516 4.384960 3.170596 3.933230 3.915067 2.687388 4.319018 4.905049 4.572556 4.958156 4.299685 4.671481 5.272687 3.996570 1.229522 0.000000 4.173982 4.179377 4.337509 4.365398 4.488603 4.892271 4.578891 5.554557 6.310636 6.180769 5.009225 5.195864 6.032978 4.650937 5.730778 2.326418 3.590487 4.408769 2.670418 2.251932 2.875804 2.996823 3.332692 3.995116 4.249998 4.595062 5.238948 3.944076 4.127377 4.623487 4.811605 4.447216 2.943230 3.240253 3.943429 2.327484 1.225782 2.033891 0.000000 5.970895 5.190017 5.367706 6.781925 6.136133 4.967333 6.018512 5.550970 6.627242 5.490553 5.296824 7.067631 8.014476 7.013413 7.209953 2.089723 1.098435 1.773979 2.540585 3.513878 2.231656 3.365858 3.664489 3.553327 2.152027 3.085487 2.443733 2.525618 3.229103 3.988372 2.902264 3.969770 4.620987 4.863526 5.470151 4.891193 2.768959 2.407192 3.756451 0.000000 2.199138 1.089736 2.199828 3.318442 3.319869 2.451484 2.455025 3.871971 4.393351 4.309989 4.369854 3.874887 4.356208 4.409094 4.316198 4.104085 4.087460 4.763881 5.593141 5.901569 5.984515 3.816609 2.788071 4.447804 3.002728 2.505351 3.754973 2.553693 6.523900 7.529301 6.616284 6.502707 4.626192 5.664443 4.778172 4.452382 3.755381 4.326563 4.585199 4.810108 0.000000 2.819907 2.331066 2.620063 3.426023 3.195523 3.085146 3.339927 4.047960 4.822700 4.646158 3.842313 4.409696 5.170785 4.288094 4.976371 2.316340 2.981122 3.939541 3.553643 3.661219 3.805389 2.718926 2.359542 3.719607 2.875980 3.077703 3.910364 2.327974 4.853550 5.667495 5.208976 5.075163 3.309706 4.097100 4.019106 2.868382 1.229209 2.030891 2.017897 3.417460 2.626016 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8488,1.6602,.0772;1.9936,.2806,.5493;2.7024,-.769,-.1907;2.354,2.1438,-.9088;3.2785,-.6453,-1.2459;2.6108,-1.9306,.4677;1.0512,2.3458,.9071;3.2023,-3.0632,-.1533;4.2814,-2.9103,-.2952;3.0268,-3.9079,.5204;2.7369,-3.256,-1.1305;.8268,3.7126,.5894;1.7696,4.2771,.6219;.385,3.813,-.4117;.1345,4.0931,1.3474;-2.1249,-.6143,-.2119;-2.1228,-1.6617,.8624;-2.9797,-1.4657,1.5236;-3.3788,-.7694,-1.0211;-3.2914,-.0805,-1.8691;-3.3384,-1.7839,-1.4412;-2.0422,.7369,.4291;-1.0721,.7828,.9366;-2.8218,.7937,1.2049;-.8613,-1.7648,1.7003;-.6699,-.8532,2.2841;-1.0019,-2.5843,2.4194;.0244,-1.9897,1.0935;-4.6965,-.5451,-.2971;-5.5086,-.6793,-1.0254;-4.8681,-1.2615,.5178;-4.7864,.4732,.1076;-2.1533,1.9182,-.5155;-3.1311,1.9762,-1.0143;-2.0325,2.8383,.0727;-1.3692,1.8947,-1.2837;-.8738,-.8535,-1.2271;-.8217,-2.0604,-1.4563;-1.0747,-.2036,-2.2468;-2.3074,-2.6176,.3539;1.5473,.0178,1.5082;.1428,-.4612,-.6584; 0.5015245 0.2969925 0.2158169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.138,1.9868,.1245;2.3897,.6019,.5309;3.1669,-.357,-.2611;2.5938,2.5509,-.8427;3.7228,-.1425,-1.3128;3.1667,-1.5515,.3425;1.3016,2.5727,.9918;3.8351,-2.6071,-.3337;4.8987,-2.3681,-.4735;3.7281,-3.4928,.3006;3.3771,-2.7886,-1.3165;.9713,3.9314,.738;1.8694,4.5634,.7858;.5093,4.0417,-.253;.2628,4.2249,1.5193;-1.6599,-.5635,-.2381;-1.5677,-1.6627,.7788;-2.4294,-1.5668,1.4557;-2.9074,-.7689,-1.0457;-2.8827,-.0282,-1.8533;-2.7945,-1.7519,-1.5235;-1.6713,.7546,.4731;-.7014,.8471,.9749;-2.4439,.7117,1.2567;-.2927,-1.7144,1.6008;-.1629,-.8224,2.2301;-.3638,-2.5781,2.2771;.6004,-1.8404,.9765;-4.2299,-.6879,-.3005;-5.0378,-.8425,-1.0293;-4.3367,-1.4604,.4732;-4.3924,.2959,.1627;-1.8821,1.9717,-.4068;-2.8669,1.9806,-.895;-1.825,2.8664,.2285;-1.1069,2.0485,-1.1806;-.4055,-.6545,-1.2731;-.2642,-1.8405,-1.5648;-.665,.0298,-2.2563;-1.686,-2.6019,.2215;1.975,.2632,1.48;.5838,-.215,-.6909; 0.000000 1.465145 0.000000 2.588590 1.466492 0.000000 1.208877 2.393123 3.020338 0.000000 3.018470 2.393754 1.208735 2.957988 0.000000 3.691240 2.296940 1.338333 4.308391 2.243779 0.000000 1.339825 2.298031 3.692229 2.244045 4.306471 4.572671 0.000000 4.918756 3.624076 2.348339 5.329594 2.654346 1.420710 5.916621 0.000000 5.190839 4.015544 2.662527 5.444779 2.653442 2.081534 6.284808 1.099082 0.000000 5.708398 4.313986 3.234787 6.254606 3.718604 2.021319 6.569365 1.094707 1.798516 0.000000 5.139688 3.985324 2.659066 5.417376 2.668611 2.080177 6.195154 1.099344 1.789636 1.798432 0.000000 2.349220 3.624988 4.920255 2.652709 5.326580 5.919261 1.421047 7.218128 7.521711 7.931556 7.427419 0.000000 2.673637 4.003717 5.195198 2.688325 5.475804 6.266686 2.080309 7.518883 7.668707 8.282089 7.793902 1.099292 0.000000 2.649058 3.997849 5.139163 2.629683 5.381122 6.220895 2.082065 7.434606 7.771810 8.211911 7.483825 1.098907 1.789170 0.000000 3.235866 4.315916 5.709396 3.716866 6.250281 6.571414 2.021599 7.929108 8.302458 8.547273 8.181039 1.094821 1.798307 1.798781 0.000000 4.589090 4.283587 4.831247 5.306493 5.505046 4.960785 4.485436 5.863481 6.806453 6.156436 5.611178 5.299015 6.307913 5.090523 5.451048 0.000000 5.242097 4.566303 5.020203 6.140191 5.888561 4.755742 5.120285 5.596382 6.624227 5.623430 5.487150 6.143442 7.111873 6.157849 6.209902 1.500366 0.000000 5.938098 5.364898 5.977362 6.889836 6.895071 5.705729 5.592028 6.597549 7.620039 6.554237 6.549263 6.504529 7.517151 6.558221 6.387088 2.113666 1.099913 0.000000 5.866859 5.694282 6.138603 6.428527 6.665105 6.279704 5.747531 7.024767 7.988804 7.298110 6.606634 6.349696 7.389633 5.953542 6.447326 1.500242 2.433698 2.668707 0.000000 5.760164 5.820651 6.264221 6.137187 6.628554 6.613413 5.689268 7.354487 8.241948 7.768243 6.862428 6.102943 7.115504 5.534507 6.273562 2.095358 3.365886 3.677214 1.096117 0.000000 6.404959 6.052838 6.251156 6.929012 6.716355 6.249614 6.465851 6.789533 7.788924 6.992984 6.261438 7.182960 8.183422 6.789351 7.370755 2.086091 2.610305 3.007139 1.098789 1.757230 0.000000 4.018797 4.064320 5.018226 4.811362 5.752418 5.361068 3.523168 6.501699 7.335708 6.871926 6.422078 4.140678 5.209762 4.010918 4.108304 1.497783 2.438772 2.632238 2.481146 2.737263 3.395691 0.000000 3.175626 3.132518 4.235710 4.130996 5.078012 4.595134 2.643925 5.850099 6.617936 6.237768 5.924757 3.516666 4.522867 3.630315 3.554681 2.092770 2.662313 3.007248 3.400090 3.677294 4.168615 1.095851 0.000000 4.888898 4.889040 5.909856 5.759181 6.734954 6.118513 4.190691 7.278004 8.148183 7.528957 7.263424 4.722101 5.801863 4.699919 4.442645 2.115518 2.575691 2.287214 2.776434 3.226828 3.731256 1.101233 1.770257 0.000000 4.667630 3.702049 4.156652 5.700454 5.204222 3.684701 4.614338 4.645179 5.628566 4.584712 4.809559 5.849501 6.689538 6.100197 5.965736 2.564335 1.517906 2.146732 3.838659 4.634946 4.002738 3.044372 2.668345 3.260707 0.000000 4.197604 3.381146 4.184541 5.331142 5.302184 3.896250 3.899420 5.073682 5.942974 5.098385 5.382931 5.109946 5.934981 5.502508 5.114854 2.898345 2.187627 2.508131 4.273935 4.970164 4.677469 2.801648 2.157079 2.916153 1.099282 0.000000 5.633093 4.554539 4.882807 6.692351 5.959874 4.154659 5.563912 4.944499 5.941750 4.635370 5.191607 6.820919 7.629759 7.140438 6.873691 3.473485 2.128858 2.442168 4.558995 5.468751 4.586412 4.008836 3.679926 4.023801 1.099291 1.767774 0.000000 4.211611 3.060200 3.212272 5.154254 4.227617 2.659141 4.468524 3.573144 4.566860 3.601294 3.723796 5.788581 6.531131 6.009900 6.098867 2.866188 2.184355 3.079662 4.188394 4.839850 4.217008 3.485413 2.986203 3.982431 1.096961 1.786214 1.779230 0.000000 6.919874 6.795151 7.404256 7.572735 8.035376 7.474533 6.549714 8.290249 9.283573 8.459213 7.956848 7.033332 8.121425 6.695610 6.901527 2.573740 3.033577 2.664251 1.520151 2.159023 2.165281 3.037360 4.053696 2.752032 4.491157 4.791904 5.016316 5.127479 0.000000 7.799286 7.725876 8.254864 8.354134 8.793102 8.348575 7.479098 9.073371 10.068336 9.253868 8.641785 7.875424 8.957039 7.431612 7.763417 3.480534 3.998015 3.674734 2.131719 2.446745 2.470608 4.017661 5.067111 3.790827 5.494959 5.864234 5.982576 6.067055 1.099048 0.000000 7.343505 7.035746 7.619753 8.115053 8.359564 7.505117 6.951674 8.291232 9.328119 8.318758 8.029323 7.570735 8.654496 7.367800 7.387315 2.911312 2.793211 2.148169 2.197269 3.094795 2.539712 3.465641 4.334909 2.985817 4.206038 4.573267 4.504181 4.977297 1.098487 1.769392 0.000000 6.745896 6.799026 7.599239 7.409663 8.259870 7.783628 6.188148 8.738708 9.686411 8.961877 8.489217 6.505148 7.603342 6.183135 6.240890 2.892342 3.492094 2.999087 2.190695 2.539379 3.096778 2.776915 3.819251 2.273039 4.787197 4.838748 5.381447 5.491298 1.099380 1.770117 1.784332 0.000000 4.055066 4.583018 5.561994 4.534209 6.058456 6.201937 3.528889 7.325046 8.050933 7.863515 7.151674 3.645889 4.713084 3.166623 3.658891 2.550447 3.835804 4.035924 2.995065 2.663286 3.993080 1.516570 2.137184 2.161090 4.488191 4.209024 5.496274 4.754809 3.549175 4.273847 4.310287 3.071546 0.000000 5.107645 5.618359 6.501704 5.490607 6.935813 7.100061 4.613728 8.141142 8.910306 8.653399 7.868288 4.604691 5.650498 4.007342 4.545380 2.891483 4.214691 4.277950 2.753976 2.225753 3.785800 2.191878 3.077386 2.533555 5.148674 4.993482 6.091768 5.488612 3.054862 3.563867 3.984078 2.506880 1.099187 0.000000 4.060773 4.794125 5.962281 4.557727 6.496671 6.666897 3.231779 7.893778 8.549943 8.442833 7.837577 3.035272 4.103558 2.657498 2.805478 3.465410 4.569691 4.639402 4.001354 3.719041 5.033717 2.131481 2.428396 2.466331 5.021456 4.514041 5.997891 5.347541 4.323897 5.065591 5.008959 3.633674 1.098812 1.769822 0.000000 3.498098 4.153154 4.989726 3.749941 5.305107 5.791689 3.285582 6.842182 7.488302 7.501853 6.597163 3.397782 4.364639 2.728638 3.728587 2.831343 4.221961 4.665703 3.346328 2.814001 4.172381 2.174289 2.500758 3.084608 4.749614 4.557026 5.823543 4.763588 4.244430 4.881868 5.047646 3.958595 1.097951 1.784231 1.780459 0.000000 3.924192 3.556135 3.724825 4.410846 4.160099 4.021843 4.296400 4.762079 5.631202 5.255379 4.343275 5.193276 6.053189 4.892009 5.661514 1.628800 2.564689 3.517725 2.514861 2.620214 2.640883 2.576268 2.719487 3.524434 3.065218 3.515620 4.038061 2.734746 3.946281 4.642550 4.376467 4.342829 3.134904 3.625642 4.082474 2.794094 0.000000 4.824197 4.171400 3.958874 5.289040 4.340848 3.936068 5.335246 4.348267 5.303318 4.706223 3.770881 6.335908 7.147593 6.076130 6.824856 2.310605 2.687653 3.726430 2.899040 3.197533 2.532152 3.587162 3.723472 4.384757 3.168314 3.930451 3.913379 2.684389 4.319007 4.906139 4.569830 4.958869 4.300140 4.671566 5.273235 3.997788 1.229488 0.000000 4.165899 4.174552 4.337459 4.355883 4.491400 4.892464 4.569881 5.558815 6.315347 6.184350 5.016499 5.183122 6.019207 4.635410 5.719650 2.326941 3.590463 4.409127 2.670551 2.254744 2.871625 2.997912 3.333061 3.996297 4.249495 4.594142 5.238665 3.943328 4.128985 4.624687 4.811643 4.451460 2.944907 3.241411 3.945332 2.329688 1.225687 2.033933 0.000000 5.974023 5.193428 5.368722 6.782374 6.136632 4.966598 6.024611 5.548980 6.625475 5.487515 5.294880 7.071862 8.018803 7.012969 7.217116 2.089736 1.098451 1.774000 2.541146 3.515782 2.235188 3.365907 3.664992 3.553303 2.152129 3.085582 2.444230 2.525441 3.225987 3.986781 2.896970 3.965426 4.620653 4.862119 5.470035 4.891558 2.768738 2.406741 3.756035 0.000000 2.198821 1.089748 2.199266 3.318329 3.319484 2.450935 2.454742 3.871467 4.391848 4.309517 4.370352 3.874709 4.357156 4.407766 4.315995 4.104680 4.092905 4.769525 5.593150 5.898616 5.985835 3.814574 2.785603 4.447211 3.011320 2.512398 3.765494 2.562876 6.525017 7.529920 6.619903 6.502364 4.621272 5.659867 4.773161 4.445745 3.753509 4.325632 4.580851 4.816243 0.000000 2.815738 2.328367 2.622398 3.422461 3.200801 3.086300 3.334389 4.052198 4.827166 4.649030 3.849294 4.402738 5.163984 4.279802 4.969974 2.315327 2.980761 3.938807 3.552693 3.661004 3.803716 2.716724 2.356809 3.717378 2.875468 3.075517 3.910405 2.328576 4.852609 5.666672 5.207472 5.074680 3.308007 4.095080 4.017800 2.867409 1.229179 2.031057 2.017421 3.417878 2.622402 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8512,1.6598,.0764;1.9941,.2803,.5487;2.7029,-.7701,-.1895;2.3562,2.1424,-.9102;3.2819,-.6472,-1.2433;2.6074,-1.9318,.4682;1.0545,2.3467,.9062;3.1995,-3.0651,-.1512;4.2792,-2.9135,-.2894;3.0206,-3.9097,.5218;2.737,-3.2571,-1.1299;.83,3.713,.5866;1.773,4.2773,.6159;.3858,3.8116,-.4136;.1395,4.0951,1.3455;-2.1257,-.6117,-.213;-2.1252,-1.6663,.8543;-2.9826,-1.4744,1.5159;-3.3786,-.7601,-1.0247;-3.2914,-.0617,-1.8651;-3.3365,-1.77,-1.4556;-2.0431,.7351,.437;-1.0731,.7777,.9451;-2.823,.787,1.2127;-.8644,-1.7754,1.6925;-.6727,-.8674,2.2817;-1.0062,-2.5989,2.4067;.0216,-1.9971,1.0849;-4.6972,-.5452,-.2994;-5.5086,-.6724,-1.0297;-4.8684,-1.2707,.5075;-4.7885,.4684,.1163;-2.1541,1.9223,-.5002;-3.1314,1.9826,-.9996;-2.0346,2.8388,.0941;-1.3691,1.9046,-1.2676;-.8735,-.8449,-1.2281;-.82,-2.0505,-1.4636;-1.0725,-.1895,-2.2445;-2.3098,-2.6188,.3392;1.5473,.0183,1.5075;.1415,-.4544,-.6552; 0.5014662 0.2969891 0.2156697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1389,1.9866,.1258;2.3926,.602,.5318;3.1675,-.3569,-.262;2.592,2.5509,-.8426;3.724,-.1414,-1.3132;3.1643,-1.5527,.3391;1.3034,2.5718,.9945;3.8304,-2.6084,-.3393;4.8945,-2.3713,-.4787;3.7217,-3.4951,.2934;3.372,-2.7871,-1.3223;.9693,3.9293,.7395;1.8661,4.5636,.7844;.5048,4.0371,-.2505;.262,4.2222,1.5222;-1.6589,-.5629,-.2371;-1.5674,-1.661,.7812;-2.4297,-1.5645,1.4571;-2.9052,-.7694,-1.0461;-2.8804,-.0279,-1.853;-2.7906,-1.752,-1.5245;-1.6721,.756,.4728;-.7035,.8492,.9768;-2.4466,.7138,1.2545;-.2931,-1.7113,1.6045;-.1638,-.8181,2.2321;-.3651,-2.5737,2.2825;.6006,-1.8386,.9812;-4.2285,-.6902,-.3022;-5.0355,-.8452,-1.032;-4.3353,-1.4634,.4708;-4.3925,.293,.1614;-1.8812,1.9719,-.4091;-2.864,1.9789,-.9012;-1.8281,2.8674,.2255;-1.1032,2.0492,-1.18;-.4031,-.6543,-1.2703;-.26,-1.8406,-1.5598;-.6618,.0283,-2.2548;-1.685,-2.6008,.2248;1.9802,.2633,1.482;.5847,-.2126,-.6872; 0.000000 1.465009 0.000000 2.588487 1.466319 0.000000 1.208932 2.393091 3.020511 0.000000 3.018537 2.393624 1.208812 2.958253 0.000000 3.690988 2.296835 1.338341 4.308493 2.243865 0.000000 1.339829 2.297911 3.691976 2.244056 4.306514 4.572073 0.000000 4.918476 3.623944 2.348337 5.329639 2.654390 1.420710 5.916008 0.000000 5.191364 4.015194 2.662258 5.446280 2.653106 2.081537 6.284987 1.099080 0.000000 5.708076 4.313892 3.234785 6.254635 3.718651 2.021312 6.568618 1.094709 1.798532 0.000000 5.138636 3.985368 2.659324 5.415934 2.668994 2.080176 6.193883 1.099343 1.789633 1.798420 0.000000 2.349188 3.624847 4.919988 2.652604 5.326582 5.918639 1.421043 7.217411 7.522573 7.930694 7.425208 0.000000 2.673738 4.004350 5.196098 2.687919 5.476172 6.268350 2.080353 7.520518 7.672001 8.284094 7.793456 1.099289 0.000000 2.648848 3.996898 5.137781 2.629804 5.380712 6.218165 2.081979 7.431660 7.771043 8.208369 7.479185 1.098920 1.789226 0.000000 3.235811 4.315739 5.709007 3.716770 6.250239 6.570532 2.021555 7.928126 8.302896 8.546065 8.178794 1.094816 1.798332 1.798775 0.000000 4.588574 4.285140 4.830797 5.304009 5.505519 4.957239 4.485303 5.858918 6.802643 6.150567 5.606612 5.295380 6.304693 5.083402 5.448058 0.000000 5.241330 4.567793 5.020711 6.138207 5.890154 4.753468 5.118955 5.593660 6.621783 5.619211 5.485404 6.139098 7.108746 6.150312 6.205457 1.500374 0.000000 5.937639 5.366995 5.978467 6.887904 6.896935 5.704632 5.591013 6.595917 7.618606 6.551407 6.548236 6.500050 7.513986 6.550172 6.382425 2.113664 1.099921 0.000000 5.866222 5.695366 6.136963 6.425384 6.664204 6.274591 5.748050 7.017831 7.982712 7.289645 6.599225 6.346560 7.386253 5.946700 6.445409 1.500189 2.433883 2.669121 0.000000 5.759110 5.821342 6.262260 6.133375 6.627340 6.608143 5.689480 7.347448 8.235853 7.759859 6.854650 6.099253 7.110974 5.527291 6.271287 2.095098 3.365988 3.677043 1.096127 0.000000 6.403169 6.052658 6.248069 6.924744 6.714000 6.242791 6.465342 6.780537 7.780612 6.982297 6.252116 7.179114 8.179320 6.781972 7.368213 2.086173 2.611620 3.009149 1.098794 1.757391 0.000000 4.019802 4.067988 5.019900 4.809862 5.754331 5.360756 3.524617 6.500429 7.335216 6.869920 6.420098 4.137455 5.207083 4.003449 4.105676 1.497782 2.438809 2.631980 2.480820 2.735613 3.395549 0.000000 3.177595 3.137585 4.239470 4.131127 5.082063 4.597262 2.644842 5.851733 6.620236 6.238694 5.925982 3.513078 4.520645 3.623342 3.550577 2.092884 2.661911 3.006101 3.399962 3.676377 4.168737 1.095866 0.000000 4.890897 4.894087 5.912997 5.758491 6.737963 6.120173 4.193085 7.278591 8.149479 7.528996 7.263036 4.719428 5.800047 4.692483 4.440321 2.115470 2.576235 2.287387 2.775479 3.224086 3.731118 1.101220 1.770288 0.000000 4.666526 3.703418 4.158585 5.699055 5.207173 3.685085 4.611573 4.646115 5.629117 4.584641 4.812093 5.844587 6.686525 6.092789 5.960021 2.564323 1.517946 2.146745 3.838771 4.634895 4.003695 3.044657 2.668117 3.262135 0.000000 4.195908 3.382714 4.186913 5.329040 5.304869 3.898578 3.895665 5.076465 5.945367 5.101085 5.386283 5.103927 5.931207 5.493932 5.107854 2.897782 2.187604 2.508433 4.273685 4.969110 4.678011 2.801390 2.155697 2.917834 1.099276 0.000000 5.631865 4.555741 4.885421 6.691203 5.963666 4.156392 5.560506 4.947431 5.943805 4.637540 5.196701 6.815469 7.626484 7.132663 6.866975 3.473527 2.128932 2.441835 4.559295 5.468983 4.588150 4.008702 3.679064 4.024577 1.099295 1.767779 0.000000 4.210756 3.061020 3.214009 5.153614 4.230881 2.658309 4.466068 3.573269 4.566551 3.599766 3.726469 5.784723 6.529008 6.004118 6.094267 2.866471 2.184366 3.079655 4.188498 4.840257 4.217313 3.486388 2.987402 3.984287 1.096964 1.786115 1.779379 0.000000 6.920502 6.797387 7.403602 7.570798 8.035261 7.470487 6.551672 8.284153 9.278318 8.451473 7.950126 7.031595 8.119570 6.689855 6.901080 2.573624 3.032807 2.663657 1.520148 2.158943 2.165383 3.037681 4.053613 2.751389 4.490639 4.791778 5.015397 5.126978 0.000000 7.799562 7.727686 8.253540 8.351620 8.792252 8.343694 7.480964 9.066101 10.061891 9.244865 8.633728 7.873577 8.954704 7.425804 7.763128 3.480461 3.997691 3.674669 2.131751 2.446791 2.470768 4.017600 5.066883 3.789665 5.494754 5.864228 5.982205 6.066764 1.099049 0.000000 7.344220 7.038056 7.619255 8.113425 8.359571 7.501268 6.953568 8.285327 9.322883 8.311100 8.023064 7.569202 8.653317 7.362176 7.386894 2.911240 2.792311 2.148083 2.197233 3.094725 2.539806 3.466737 4.335258 2.986943 4.205521 4.573866 4.503095 4.976373 1.098487 1.769414 0.000000 6.747559 6.802221 7.599675 7.408787 8.260795 7.780945 6.191144 8.734168 9.682863 8.955851 8.483845 6.504339 7.602354 6.178273 6.241342 2.892091 3.490549 2.996944 2.190688 2.539163 3.096855 2.777065 3.818819 2.271263 4.785955 4.837831 5.379339 5.490602 1.099396 1.770122 1.784354 0.000000 4.055574 4.585497 5.561805 4.531312 6.058147 6.199902 3.531474 7.321623 8.048508 7.859596 7.146829 3.643664 4.709890 3.159559 3.658779 2.550314 3.835803 4.036046 2.994879 2.661265 3.992276 1.516580 2.137329 2.161012 4.488099 4.208282 5.495963 4.755179 3.550837 4.274836 4.312556 3.074244 0.000000 5.107293 5.619702 6.499488 5.486279 6.933048 7.095799 4.616527 8.134765 8.904935 8.646548 7.859973 4.603348 5.647615 4.001035 4.547183 2.890331 4.214336 4.278503 2.752445 2.221113 3.783280 2.191838 3.077504 2.534085 5.148407 4.993200 6.091507 5.488152 3.056934 3.564853 3.986999 2.511483 1.099175 0.000000 4.064825 4.799944 5.965644 4.558312 6.499655 6.668825 3.238002 7.894398 8.551794 8.443059 7.836384 3.036012 4.103172 2.652698 2.808042 3.465454 4.569837 4.639034 4.000466 3.716186 5.032630 2.131610 2.429483 2.465625 5.022242 4.514371 5.998096 5.349355 4.324060 5.064856 5.010207 3.634280 1.098832 1.769755 0.000000 3.495763 4.152693 4.987029 3.744352 5.302636 5.787233 3.285248 6.836687 7.483662 7.495944 6.590647 3.393334 4.358582 2.720481 3.726535 2.832108 4.222250 4.666118 3.348111 2.815252 4.173112 2.174356 2.500286 3.084575 4.748838 4.554813 5.822768 4.763225 4.247675 4.884982 5.050736 3.962734 1.097955 1.784165 1.780506 0.000000 3.922423 3.555494 3.722072 4.407607 4.159011 4.015313 4.295220 4.754732 5.624861 5.246755 4.336135 5.189657 6.049549 4.886015 5.658641 1.628779 2.564653 3.517692 2.514785 2.620884 2.640004 2.576331 2.720289 3.524515 3.064919 3.514329 4.038241 2.734744 3.946199 4.642536 4.375893 4.343150 3.134242 3.623034 4.082941 2.794169 0.000000 4.821189 4.168631 3.953894 5.285249 4.338217 3.926071 5.332717 4.337123 5.293340 4.693113 3.760745 6.331686 7.143455 6.070100 6.821168 2.310643 2.687299 3.726314 2.899719 3.199736 2.532371 3.587123 3.723687 4.384806 3.167106 3.928480 3.912980 2.682758 4.319028 4.906661 4.568784 4.959107 4.299718 4.669406 5.273652 3.998237 1.229462 0.000000 4.164915 4.174161 4.333923 4.352617 4.488897 4.885299 4.570477 5.549871 6.307532 6.174315 5.006655 5.181200 6.016284 4.631246 5.719071 2.327025 3.590427 4.409175 2.670252 2.255404 2.869575 2.998354 3.334502 3.996359 4.249321 4.593122 5.238837 3.943415 4.129241 4.624741 4.811335 4.452734 2.944713 3.238394 3.946235 2.331156 1.225659 2.034025 0.000000 5.973027 5.194145 5.368290 6.780323 6.137682 4.962539 6.023220 5.544181 6.621001 5.480528 5.291595 7.067772 8.015744 7.005913 7.213008 2.089824 1.098467 1.774004 2.541332 3.516583 2.236740 3.365962 3.664912 3.553501 2.152215 3.085634 2.444742 2.525245 3.224563 3.986009 2.894593 3.963500 4.620649 4.861281 5.470123 4.892337 2.769035 2.406943 3.756054 0.000000 2.198672 1.089750 2.198983 3.318283 3.319257 2.450719 2.454580 3.871280 4.390773 4.309383 4.371029 3.874614 4.357986 4.406756 4.315846 4.108569 4.096247 4.773772 5.596845 5.901827 5.988327 3.821006 2.792914 4.455434 3.013661 2.515715 3.766925 2.563595 6.529972 7.534546 6.624917 6.508157 4.626606 5.664709 4.781504 4.447750 3.754546 4.324010 4.582433 4.818419 0.000000 2.813033 2.327663 2.621502 3.419118 3.201857 3.082714 3.331278 4.049136 4.824734 4.645093 3.847084 4.397603 5.159383 4.272774 4.965143 2.314954 2.980867 3.938591 3.552231 3.660592 3.803055 2.716016 2.357031 3.717147 2.875561 3.073957 3.911010 2.329743 4.852170 5.666257 5.206932 5.074316 3.306046 4.091718 4.017562 2.864875 1.229139 2.031105 2.017213 3.418640 2.622803 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8522,1.6594,.0772;1.9967,.2804,.55;2.7033,-.7706,-.1891;2.3549,2.1416,-.9109;3.2833,-.6475,-1.2425;2.6044,-1.933,.4668;1.0562,2.3463,.9077;3.1943,-3.0668,-.1538;4.2744,-2.9174,-.2914;3.0133,-3.9119,.518;2.7318,-3.2566,-1.1329;.8282,3.7115,.586;1.77,4.2778,.612;.3814,3.8071,-.4134;.1385,4.0935,1.3457;-2.1248,-.611,-.2122;-2.1253,-1.6636,.857;-2.9835,-1.4706,1.5173;-3.3764,-.761,-1.0256;-3.2886,-.0624,-1.8656;-3.3326,-1.7709,-1.4564;-2.0439,.7371,.4355;-1.0753,.7808,.9461;-2.8259,.7904,1.209;-.8655,-1.7709,1.6969;-.6741,-.8613,2.2838;-1.0083,-2.5924,2.4133;.0211,-1.9943,1.0909;-4.6961,-.5473,-.302;-5.5064,-.6753,-1.0334;-4.8676,-1.2728,.5048;-4.7889,.4663,.1135;-2.1528,1.9224,-.5044;-3.1282,1.9802,-1.0079;-2.0373,2.8403,.0885;-1.3648,1.9044,-1.2687;-.8709,-.8454,-1.225;-.8158,-2.0515,-1.4574;-1.0689,-.1925,-2.2432;-2.3092,-2.6171,.3435;1.5519,.0189,1.5099;.1426,-.4524,-.6513; 0.5014653 0.2971076 0.2157878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1381,1.9865,.1268;2.3928,.6021,.5329;3.1673,-.3566,-.2616;2.5901,2.5508,-.8421;3.7254,-.1401,-1.3118;3.162,-1.5533,.3376;1.3032,2.5715,.9961;3.8275,-2.6088,-.3417;4.892,-2.3726,-.4802;3.7174,-3.4962,.2898;3.3695,-2.7856,-1.3253;.9686,3.9289,.7416;1.8651,4.5634,.786;.5034,4.0367,-.2482;.2616,4.2214,1.5246;-1.6583,-.5629,-.2371;-1.5666,-1.6601,.7822;-2.4289,-1.563,1.4581;-2.9046,-.7706,-1.046;-2.8799,-.0302,-1.8539;-2.7897,-1.7538,-1.5231;-1.6721,.7564,.4717;-.704,.8498,.9766;-2.4474,.7151,1.2527;-.2923,-1.7098,1.6054;-.1627,-.8159,2.232;-.3643,-2.5714,2.2843;.6013,-1.8377,.9821;-4.228,-.6908,-.3022;-5.035,-.8471,-1.0318;-4.3345,-1.4628,.4719;-4.3923,.2931,.1599;-1.8799,1.9718,-.4112;-2.862,1.9788,-.9046;-1.8273,2.8677,.2228;-1.1009,2.0484,-1.1812;-.4022,-.6546,-1.2701;-.2579,-1.841,-1.5582;-.6613,.0266,-2.2555;-1.6843,-2.6005,.2267;1.9808,.2631,1.4831;.5848,-.2112,-.6871; 0.000000 1.465035 0.000000 2.588481 1.466358 0.000000 1.208932 2.393101 3.020441 0.000000 3.018533 2.393661 1.208824 2.958113 0.000000 3.690904 2.296838 1.338313 4.308372 2.243868 0.000000 1.339805 2.297892 3.691961 2.244066 4.306567 4.571925 0.000000 4.918344 3.623953 2.348312 5.329418 2.654406 1.420706 5.915833 0.000000 5.191773 4.015143 2.662090 5.447017 2.652711 2.081544 6.285175 1.099076 0.000000 5.707945 4.313898 3.234760 6.254436 3.718664 2.021311 6.568411 1.094711 1.798544 0.000000 5.137918 3.985425 2.659435 5.414658 2.669411 2.080147 6.193344 1.099346 1.789634 1.798420 0.000000 2.349183 3.624849 4.919991 2.652656 5.326655 5.918494 1.421048 7.217214 7.522986 7.930458 7.424386 0.000000 2.673900 4.004323 5.196140 2.688341 5.475836 6.268725 2.080351 7.520845 7.672955 8.284601 7.792929 1.099291 0.000000 2.648744 3.996991 5.137812 2.629578 5.381227 6.217597 2.082010 7.431017 7.771255 8.207485 7.477852 1.098922 1.789253 0.000000 3.235774 4.315693 5.708970 3.716800 6.250321 6.570297 2.021531 7.927849 8.303123 8.545718 8.178040 1.094819 1.798333 1.798771 0.000000 4.587446 4.285073 4.830129 5.301931 5.506212 4.954506 4.485068 5.855874 6.800070 6.146566 5.603909 5.294804 6.304066 5.082275 5.447892 0.000000 5.239499 4.566946 5.019858 6.135851 5.890735 4.750728 5.117438 5.591060 6.619275 5.615561 5.483921 6.137298 7.107043 6.148206 6.203737 1.500396 0.000000 5.935415 5.365907 5.977530 6.885146 6.897302 5.702156 5.588940 6.593639 7.616299 6.548239 6.547028 6.497538 7.511626 6.547282 6.379908 2.113681 1.099933 0.000000 5.865627 5.695572 6.136341 6.423783 6.665190 6.271427 5.748504 7.013999 7.979540 7.284477 6.595625 6.346851 7.386410 5.946528 6.446177 1.500204 2.433827 2.669185 0.000000 5.759382 5.822203 6.261865 6.132412 6.628429 6.605113 5.691203 7.343402 8.232652 7.754533 6.850323 6.100990 7.112429 5.528554 6.273729 2.095235 3.366009 3.677212 1.096112 0.000000 6.402727 6.052748 6.247389 6.923553 6.715310 6.239067 6.465766 6.776056 7.776853 6.976047 6.248194 7.179581 8.179674 6.782285 7.368975 2.086133 2.611292 3.008951 1.098792 1.757316 0.000000 4.018621 4.068258 5.019590 4.807502 5.754773 5.359224 3.524419 6.498600 7.333758 6.867623 6.418168 4.136488 5.206160 4.001392 4.105332 1.497751 2.438703 2.631660 2.480824 2.736080 3.395507 0.000000 3.176699 3.138181 4.239751 4.129399 5.082925 4.596648 2.644430 5.851008 6.619758 6.237637 5.925247 3.511885 4.519677 3.621315 3.549667 2.092802 2.661204 3.004879 3.399959 3.677104 4.168663 1.095857 0.000000 4.889841 4.894700 5.913224 5.756234 6.738763 6.119486 4.192695 7.277650 8.148787 7.527693 7.262003 4.717926 5.798762 4.689673 4.439242 2.115463 2.576556 2.287410 2.774935 3.223852 3.730566 1.101220 1.770269 0.000000 4.664259 3.701979 4.157583 5.696563 5.207259 3.682934 4.609313 4.644566 5.627190 4.582519 4.811942 5.842152 6.684236 6.090207 5.957555 2.564421 1.517965 2.146772 3.838773 4.635027 4.003332 3.044877 2.667674 3.263243 0.000000 4.192768 3.380625 4.185506 5.325710 5.304064 3.897010 3.892389 5.075488 5.943867 5.100168 5.386181 5.100456 5.927949 5.490249 5.104431 2.897820 2.187636 2.508556 4.273784 4.969402 4.677762 2.801603 2.154911 2.919334 1.099291 0.000000 5.629466 4.554109 4.884566 6.688756 5.963925 4.154639 5.557766 4.946543 5.942201 4.636089 5.197672 6.812515 7.623700 7.129714 6.863755 3.473601 2.128948 2.441769 4.559244 5.469034 4.587735 4.008748 3.678333 4.025450 1.099289 1.767785 0.000000 4.209217 3.060021 3.213217 5.151870 4.231273 2.655849 4.464689 3.571471 4.564439 3.597203 3.726320 5.783276 6.527631 6.002601 6.092826 2.866644 2.184397 3.079690 4.188479 4.840345 4.216920 3.486871 2.987736 3.985506 1.096967 1.786077 1.779417 0.000000 6.919410 6.797303 7.402927 7.568698 8.036053 7.467612 6.551454 8.280761 9.275422 8.446852 7.947084 7.031013 8.118941 6.688635 6.900941 2.573615 3.032847 2.663824 1.520153 2.158958 2.165370 3.037428 4.053094 2.750391 4.490778 4.792086 5.015451 5.127078 0.000000 7.798967 7.727858 8.252932 8.350037 8.793279 8.340529 7.481381 9.062182 10.058598 9.239459 8.630096 7.873854 8.954885 7.425568 7.763909 3.480484 3.997570 3.674669 2.131782 2.446890 2.470699 4.017561 5.066639 3.788760 5.494722 5.864451 5.982020 6.066685 1.099050 0.000000 7.342381 7.037300 7.618298 8.110810 8.360173 7.498252 6.952206 8.282110 9.319953 8.306642 8.020644 7.567401 8.651559 7.359895 7.385257 2.911037 2.792143 2.147920 2.197218 3.094721 2.539856 3.466019 4.334004 2.985593 4.205373 4.573805 4.502889 4.976235 1.098487 1.769428 0.000000 6.746422 6.802345 7.599169 7.406403 8.261373 7.778721 6.190995 8.731433 9.680578 8.952246 8.481140 6.503549 7.601521 6.176469 6.241171 2.892204 3.490950 2.997549 2.190674 2.539115 3.096831 2.776944 3.818468 2.270432 4.786572 4.838663 5.379896 5.491136 1.099398 1.770112 1.784372 0.000000 4.053812 4.585081 5.560376 4.527837 6.057226 6.197385 3.531562 7.318525 8.045923 7.856191 7.143148 3.643172 4.709030 3.157564 3.659763 2.550347 3.835810 4.036217 2.995676 2.662623 3.993008 1.516568 2.137227 2.161053 4.487923 4.207937 5.495776 4.755000 3.551759 4.276232 4.312976 3.075152 0.000000 5.105390 5.619164 6.497745 5.482420 6.931799 7.092820 4.616618 8.130994 8.901696 8.642402 7.855503 4.602881 5.646682 3.999016 4.548340 2.890465 4.214876 4.279544 2.753396 2.222074 3.784153 2.191925 3.077493 2.534347 5.148746 4.993510 6.091974 5.488195 3.058644 3.567005 3.988425 2.513236 1.099170 0.000000 4.063247 4.799821 5.964648 4.554996 6.498809 6.667206 3.238146 7.892250 8.550109 8.440818 7.833506 3.035152 4.102054 2.649656 2.808995 3.465442 4.569709 4.638893 4.001013 3.717373 5.033155 2.131568 2.429385 2.465560 5.022077 4.514049 5.997819 5.349345 4.324562 5.065877 5.010121 3.634781 1.098838 1.769754 0.000000 3.493636 4.151566 4.984668 3.740421 5.300873 5.783670 3.285425 6.832478 7.480047 7.491429 6.585780 3.393560 4.358104 2.719874 3.728273 2.832107 4.221927 4.666017 3.349374 2.817440 4.174354 2.174292 2.500055 3.084567 4.747908 4.553492 5.821877 4.762226 4.249012 4.887022 5.051451 3.963936 1.097962 1.784109 1.780570 0.000000 3.921699 3.555572 3.721217 4.405881 4.159776 4.012001 4.295542 4.750948 5.621771 5.242041 4.332468 5.189833 6.049506 4.885942 5.659197 1.628868 2.564852 3.517869 2.515036 2.621003 2.640518 2.576292 2.720654 3.524587 3.064909 3.513955 4.038406 2.734792 3.946400 4.642827 4.376079 4.343209 3.133536 3.622023 4.082439 2.793204 0.000000 4.819741 4.167477 3.951820 5.283187 4.338256 3.920836 5.332169 4.331296 5.288299 4.685895 3.755595 6.331315 7.142841 6.069853 6.821086 2.310894 2.687545 3.726757 2.900529 3.200228 2.533583 3.587113 3.723607 4.385039 3.166529 3.927584 3.912741 2.681727 4.319939 4.907666 4.569784 4.959813 4.299325 4.669040 5.273287 3.997510 1.229425 0.000000 4.165619 4.175321 4.333622 4.352032 4.490085 4.882382 4.572551 5.545908 6.304499 6.169373 5.002105 5.183275 6.017977 4.633132 5.721623 2.327159 3.590572 4.409340 2.670401 2.255451 2.869972 2.998668 3.335570 3.996417 4.249435 4.593049 5.239023 3.943588 4.129317 4.624949 4.811414 4.452613 2.944482 3.237173 3.946327 2.331233 1.225670 2.033979 0.000000 5.971683 5.193569 5.367663 6.778542 6.138844 4.959450 6.022149 5.541083 6.618097 5.475836 5.289980 7.066532 8.014566 7.004534 7.211755 2.089849 1.098462 1.773981 2.541101 3.516319 2.236204 3.365858 3.664447 3.553542 2.152198 3.085642 2.444783 2.525215 3.224403 3.985573 2.894429 3.963648 4.620731 4.861764 5.470066 4.892267 2.769551 2.407777 3.756286 0.000000 2.198761 1.089770 2.199044 3.318369 3.319291 2.450820 2.454603 3.871389 4.390475 4.309501 4.371521 3.874644 4.358024 4.406828 4.315806 4.109130 4.095683 4.772986 5.597525 5.903260 5.988586 3.822307 2.794445 4.457171 3.012319 2.513957 3.765048 2.562652 6.530418 7.535143 6.624509 6.509100 4.627443 5.665544 4.782705 4.447785 3.755137 4.323071 4.584056 4.817865 0.000000 2.811559 2.327799 2.621349 3.416684 3.202880 3.081109 3.330571 4.047570 4.823518 4.643117 3.845700 4.396464 5.158154 4.271249 4.964320 2.314743 2.981110 3.938543 3.552145 3.660401 3.803420 2.715294 2.356872 3.716854 2.875884 3.073431 3.911593 2.330693 4.851904 5.666129 5.206661 5.073797 3.303982 4.089533 4.015728 2.862039 1.229105 2.031102 2.017174 3.419470 2.623684 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8518,1.659,.0772;1.9971,.2803,.5508;2.7031,-.7709,-.1886;2.3534,2.1408,-.9116;3.2848,-.6475,-1.2411;2.6019,-1.9338,.466;1.0565,2.3462,.9081;3.1909,-3.0678,-.1551;4.2713,-2.9196,-.2917;3.0084,-3.9132,.5159;2.729,-3.2562,-1.1347;.8282,3.7113,.5862;1.77,4.2777,.6116;.3809,3.8066,-.413;.139,4.0934,1.3462;-2.1243,-.6108,-.212;-2.1247,-1.662,.8586;-2.9828,-1.4679,1.5189;-3.3759,-.7621,-1.0251;-3.2883,-.065,-1.8664;-3.3321,-1.7727,-1.4541;-2.0436,.7381,.434;-1.0754,.7821,.9454;-2.8263,.7927,1.2067;-.8647,-1.7684,1.6984;-.6729,-.858,2.2839;-1.0077,-2.5888,2.416;.0217,-1.993,1.0925;-4.6955,-.5472,-.3017;-5.506,-.6767,-1.0327;-4.8669,-1.2711,.5064;-4.7885,.4673,.1118;-2.151,1.9223,-.5074;-3.1257,1.9799,-1.0123;-2.0358,2.8408,.0845;-1.3621,1.903,-1.2708;-.8702,-.8462,-1.2245;-.8141,-2.0525,-1.4549;-1.0684,-.1951,-2.2438;-2.3089,-2.6161,.3465;1.5527,.019,1.5109;.1428,-.4513,-.6512; 0.5014704 0.2972383 0.2158760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1368,1.986,.1278;2.3936,.6019,.5338;3.1675,-.3562,-.262;2.5862,2.5502,-.8424;3.726,-.1386,-1.3118;3.1611,-1.5538,.3353;1.3033,2.5706,.9986;3.8258,-2.6088,-.3455;4.8903,-2.3733,-.484;3.7152,-3.497,.2848;3.3673,-2.7841,-1.3292;.9675,3.9278,.7445;1.8638,4.5629,.7878;.501,4.0353,-.2446;.2613,4.2199,1.5285;-1.658,-.563,-.2367;-1.5665,-1.659,.7838;-2.429,-1.5611,1.4594;-2.9039,-.7719,-1.046;-2.8787,-.0329,-1.8551;-2.7888,-1.7558,-1.5214;-1.6721,.757,.4707;-.7048,.8504,.977;-2.4486,.7168,1.2505;-.2923,-1.7072,1.6075;-.1631,-.8124,2.2328;-.3644,-2.5679,2.2876;.6015,-1.8358,.9846;-4.2277,-.6908,-.3033;-5.0342,-.8487,-1.033;-4.3346,-1.4613,.4724;-4.3926,.294,.1568;-1.8779,1.9717,-.4137;-2.8591,1.9786,-.9091;-1.8263,2.8682,.2197;-1.0974,2.0473,-1.1823;-.4013,-.6558,-1.269;-.2563,-1.8426,-1.555;-.6604,.0236,-2.2556;-1.6838,-2.6,.2296;1.9832,.2624,1.4846;.5853,-.2109,-.6864; 0.000000 1.465061 0.000000 2.588460 1.466391 0.000000 1.208946 2.393092 3.020282 0.000000 3.018501 2.393691 1.208842 2.957841 0.000000 3.690832 2.296870 1.338288 4.308177 2.243859 0.000000 1.339781 2.297957 3.692014 2.244055 4.306640 4.571910 0.000000 4.918206 3.623985 2.348299 5.329071 2.654399 1.420707 5.915776 0.000000 5.192198 4.015130 2.661916 5.447743 2.652323 2.081559 6.285449 1.099072 0.000000 5.707815 4.313929 3.234739 6.254125 3.718651 2.021307 6.568348 1.094711 1.798556 0.000000 5.137147 3.985472 2.659577 5.413091 2.669772 2.080119 6.192903 1.099349 1.789637 1.798420 0.000000 2.349160 3.624905 4.919998 2.652620 5.326647 5.918436 1.421065 7.217067 7.523404 7.930318 7.423578 0.000000 2.674099 4.004326 5.196114 2.688960 5.475376 6.269115 2.080329 7.521140 7.673827 8.285118 7.792337 1.099292 0.000000 2.648489 3.997030 5.137749 2.628889 5.381526 6.217005 2.082034 7.430298 7.771336 8.206574 7.476405 1.098913 1.789266 0.000000 3.235737 4.315765 5.709013 3.716743 6.250382 6.570255 2.021534 7.927736 8.303463 8.545597 8.177398 1.094821 1.798338 1.798770 0.000000 4.585889 4.285531 4.829985 5.298278 5.506638 4.953069 4.484956 5.853966 6.798435 6.144226 5.601843 5.293744 6.302950 5.079939 5.447591 0.000000 5.237375 4.566833 5.020110 6.132395 5.891814 4.750007 5.115756 5.590542 6.618766 5.614588 5.483940 6.134738 7.104788 6.144676 6.201343 1.500366 0.000000 5.933075 5.365851 5.977928 6.881364 6.898315 5.702012 5.586893 6.593737 7.616337 6.548146 6.547474 6.494309 7.508817 6.542840 6.376766 2.113673 1.099933 0.000000 5.864442 5.696116 6.135860 6.420148 6.665325 6.269246 5.749185 7.010901 7.976810 7.280712 6.592175 6.346742 7.386018 5.945139 6.447099 1.500243 2.433873 2.669354 0.000000 5.758711 5.822938 6.260914 6.128853 6.627837 6.602323 5.693096 7.339214 8.228916 7.749735 6.845311 6.102375 7.113191 5.528693 6.276583 2.095299 3.366018 3.677475 1.096102 0.000000 6.401730 6.053070 6.246795 6.920485 6.715790 6.236184 6.466376 6.772208 7.773450 6.971070 6.244364 7.179722 8.179555 6.781611 7.369879 2.086151 2.611092 3.008802 1.098798 1.757224 0.000000 4.016932 4.069142 5.019787 4.803422 5.754908 5.358987 3.524330 6.497865 7.333217 6.866939 6.416811 4.134813 5.204581 3.997658 4.104739 1.497712 2.438496 2.631405 2.480967 2.736645 3.395587 0.000000 3.175716 3.139725 4.240957 4.126736 5.084125 4.597530 2.644200 5.851618 6.620560 6.238238 5.925413 3.510141 4.518361 3.617997 3.548379 2.092756 2.660238 3.003528 3.400093 3.677955 4.168702 1.095854 0.000000 4.888470 4.896266 5.914369 5.752450 6.739626 6.120650 4.192449 7.278396 8.149659 7.528707 7.261992 4.715563 5.796800 4.684873 4.437658 2.115406 2.576861 2.287587 2.774463 3.223688 3.730086 1.101213 1.770195 0.000000 4.661501 3.701175 4.158164 5.693251 5.208577 3.683491 4.606126 4.646035 5.628272 4.583989 4.814229 5.838303 6.680925 6.085753 5.953463 2.564245 1.517946 2.146764 3.838714 4.634876 4.003094 3.044454 2.666288 3.263879 0.000000 4.189444 3.379844 4.186289 5.321883 5.305000 3.898794 3.888199 5.077999 5.945948 5.103258 5.388847 5.095401 5.923664 5.484438 5.099046 2.897506 2.187612 2.508579 4.273633 4.969225 4.677471 2.800954 2.152979 2.920077 1.099312 0.000000 5.626523 4.552938 4.885248 6.685572 5.965539 4.155560 5.553936 4.948949 5.944001 4.638677 5.201307 6.808014 7.619803 7.124806 6.858684 3.473459 2.128913 2.441697 4.559262 5.468952 4.587549 4.008258 3.676679 4.025974 1.099283 1.767819 0.000000 4.206772 3.058926 3.213641 5.149136 4.232767 2.655725 4.461942 3.572520 4.565067 3.597877 3.728677 5.780215 6.524948 5.999238 6.089573 2.866485 2.184397 3.079696 4.188356 4.840015 4.216684 3.486548 2.986967 3.986146 1.096973 1.786043 1.779481 0.000000 6.917964 6.798047 7.402922 7.564682 8.036411 7.466454 6.551657 8.278862 9.273753 8.444557 7.944777 7.029976 8.117788 6.685863 6.900924 2.573787 3.033373 2.664575 1.520173 2.158952 2.165361 3.037507 4.052891 2.749738 4.491262 4.792463 5.016080 5.127446 0.000000 7.797851 7.728608 8.252605 8.346241 8.793383 8.338676 7.482228 9.059265 10.055978 9.235924 8.626683 7.873765 8.954525 7.423892 7.765041 3.480622 3.997841 3.675192 2.131808 2.446997 2.470509 4.017879 5.066724 3.788273 5.494985 5.864713 5.982395 6.066803 1.099049 0.000000 7.340424 7.037703 7.618565 8.106696 8.361007 7.497587 6.951229 8.281178 9.319131 8.305349 8.019710 7.565042 8.649324 7.355975 7.383427 2.911053 2.792622 2.148429 2.197234 3.094720 2.540009 3.465550 4.332987 2.984452 4.205858 4.574056 4.503582 4.976718 1.098483 1.769421 0.000000 6.745079 6.803560 7.599522 7.402144 8.261637 7.778463 6.191482 8.730388 9.679716 8.951184 8.479312 6.502361 7.600225 6.172968 6.241273 2.892605 3.491976 2.998988 2.190690 2.538990 3.096820 2.777354 3.818670 2.270252 4.787617 4.839656 5.381127 5.491946 1.099394 1.770078 1.784387 0.000000 4.051077 4.584723 5.558653 4.521780 6.055040 6.195354 3.531777 7.315615 8.043195 7.853532 7.139221 3.642012 4.707220 3.153745 3.661016 2.550400 3.835761 4.036510 2.996660 2.664177 3.993927 1.516576 2.137236 2.161070 4.487085 4.206661 5.495044 4.753909 3.552907 4.277961 4.313525 3.076330 0.000000 5.102365 5.618514 6.495395 5.475620 6.928785 7.090107 4.616865 8.127094 8.897931 8.638806 7.850359 4.601841 5.644789 3.995231 4.550018 2.890388 4.215274 4.280683 2.754273 2.222960 3.784939 2.191987 3.077547 2.534642 5.148441 4.992930 6.091974 5.487333 3.060376 3.569347 3.989791 2.515031 1.099170 0.000000 4.061176 4.800225 5.963823 4.549671 6.497236 6.666482 3.238809 7.890709 8.548758 8.439691 7.830784 3.033800 4.100216 2.644670 2.810469 3.465471 4.569528 4.638826 4.001647 3.718673 5.033794 2.131576 2.429558 2.465386 5.021278 4.512811 5.996972 5.348485 4.325113 5.067064 5.009969 3.635360 1.098836 1.769757 0.000000 3.490019 4.149845 4.981330 3.733291 5.297193 5.779841 3.285394 6.827724 7.475457 7.486872 6.580125 3.393076 4.356397 2.717784 3.730281 2.832304 4.221617 4.666084 3.351078 2.820088 4.176061 2.174252 2.499872 3.084543 4.746294 4.551227 5.820381 4.760238 4.250747 4.889548 5.052497 3.965487 1.097968 1.784059 1.780621 0.000000 3.920666 3.555692 3.720195 4.402875 4.159761 4.008846 4.296226 4.747087 5.618437 5.237529 4.328442 5.190157 6.049444 4.885718 5.660206 1.628959 2.564786 3.517860 2.515183 2.620922 2.640835 2.576383 2.721304 3.524722 3.064502 3.513368 4.038086 2.734279 3.946616 4.642986 4.376357 4.343436 3.133054 3.620868 4.082334 2.792686 0.000000 4.818369 4.166610 3.950154 5.280564 4.338401 3.916083 5.331995 4.325887 5.283621 4.679161 3.750746 6.331181 7.142421 6.069671 6.821329 2.310841 2.687102 3.726449 2.900857 3.200314 2.534187 3.586955 3.723555 4.384962 3.165557 3.926522 3.911885 2.680543 4.320389 4.908040 4.570374 4.960235 4.299007 4.668349 5.273142 3.997249 1.229356 0.000000 4.165931 4.176293 4.332574 4.349762 4.489673 4.879036 4.575250 5.541090 6.300319 6.163923 4.996376 5.185864 6.019810 4.635312 5.725168 2.327045 3.590313 4.409159 2.670067 2.254896 2.869789 2.999010 3.336959 3.996379 4.249044 4.592583 5.238657 3.943132 4.128951 4.624554 4.811141 4.452182 2.944466 3.235640 3.946852 2.331987 1.225640 2.033978 0.000000 5.969832 5.193278 5.367661 6.775472 6.140099 4.957773 6.020795 5.539548 6.616668 5.473304 5.289434 7.064561 8.012780 7.001881 7.209907 2.089891 1.098464 1.773996 2.541167 3.516212 2.235997 3.365743 3.663734 3.553690 2.152210 3.085656 2.444845 2.525228 3.224967 3.985767 2.895226 3.964573 4.620883 4.862254 5.470061 4.892339 2.769588 2.407533 3.755959 0.000000 2.198898 1.089788 2.199056 3.318496 3.319286 2.450907 2.454828 3.871491 4.390140 4.309617 4.372021 3.874885 4.358188 4.407049 4.316078 4.111284 4.096718 4.774246 5.599748 5.905851 5.990125 3.825469 2.797968 4.461192 3.012077 2.514299 3.763830 2.561568 6.533074 7.537744 6.626546 6.512649 4.629645 5.667711 4.785663 4.448423 3.756472 4.322712 4.586324 4.818299 0.000000 2.809992 2.327940 2.620873 3.413402 3.203151 3.079331 3.330408 4.045615 4.821837 4.640918 3.843728 4.395754 5.157195 4.269958 4.964153 2.314861 2.981411 3.938740 3.552226 3.660172 3.803770 2.715103 2.357482 3.717116 2.875948 3.073071 3.911740 2.330826 4.852071 5.666238 5.206937 5.073961 3.302362 4.087464 4.014665 2.859531 1.229101 2.031103 2.017169 3.419961 2.625151 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8505,1.6589,.0771;1.998,.2806,.5516;2.7036,-.7705,-.1883;2.3496,2.14,-.9133;3.2858,-.6466,-1.2404;2.6013,-1.9339,.4652;1.0564,2.3462,.9091;3.1896,-3.0677,-.1566;4.2701,-2.9201,-.2932;3.0066,-3.9135,.5139;2.7275,-3.2552,-1.1363;.8268,3.711,.5867;1.7683,4.2779,.6105;.3782,3.8054,-.412;.1383,4.093,1.3473;-2.1237,-.6112,-.2114;-2.1243,-1.6603,.8612;-2.9825,-1.4652,1.5209;-3.375,-.7644,-1.0248;-3.2869,-.0694,-1.8678;-3.3309,-1.7761,-1.4515;-2.0435,.7388,.4322;-1.0762,.7833,.9451;-2.8273,.795,1.2036;-.8644,-1.7647,1.7015;-.6729,-.853,2.285;-1.0073,-2.5835,2.4208;.0222,-1.9902,1.0962;-4.6951,-.5479,-.3028;-5.5051,-.6796,-1.0339;-4.8667,-1.2697,.5073;-4.7885,.4676,.1079;-2.149,1.9214,-.5114;-3.1227,1.9783,-1.0183;-2.0349,2.8409,.0792;-1.3586,1.9006,-1.2732;-.869,-.8484,-1.2228;-.8122,-2.0552,-1.4503;-1.0674,-.1998,-2.2437;-2.3081,-2.6156,.3509;1.555,.0195,1.5125;.1436,-.4515,-.6502; 0.5014982 0.2973253 0.2159769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1357,1.9855,.1277;2.3931,.6016,.5337;3.1673,-.3563,-.2622;2.5839,2.5495,-.8432;3.7258,-.1383,-1.3119;3.1613,-1.5539,.3351;1.3032,2.5703,.9995;3.8263,-2.6087,-.3459;4.8908,-2.3727,-.4844;3.7161,-3.4969,.2844;3.3678,-2.784,-1.3296;.9675,3.9276,.7459;1.8639,4.5625,.7887;.5002,4.0355,-.2428;.262,4.2196,1.5305;-1.658,-.563,-.2368;-1.5666,-1.6586,.7842;-2.429,-1.5603,1.4598;-2.9039,-.7723,-1.0459;-2.8786,-.0339,-1.8557;-2.789,-1.7566,-1.5206;-1.6721,.7573,.4701;-.7048,.8509,.9766;-2.4487,.7175,1.2498;-.2923,-1.707,1.6076;-.1627,-.812,2.2327;-.3645,-2.5674,2.2879;.6013,-1.836,.9846;-4.2277,-.6904,-.3032;-5.0342,-.8491,-1.0327;-4.3345,-1.4602,.4732;-4.3925,.2948,.1559;-1.8776,1.9718,-.4148;-2.8587,1.9786,-.9102;-1.8259,2.8684,.2184;-1.097,2.0469,-1.1833;-.4012,-.6562,-1.2691;-.2561,-1.8431,-1.5545;-.6603,.0227,-2.256;-1.6843,-2.5998,.2303;1.9833,.2621,1.4848;.5852,-.2108,-.6867; 0.000000 1.465061 0.000000 2.588468 1.466404 0.000000 1.208950 2.393080 3.020218 0.000000 3.018513 2.393702 1.208839 2.957749 0.000000 3.690816 2.296859 1.338276 4.308097 2.243854 0.000000 1.339773 2.297928 3.692050 2.244083 4.306706 4.571917 0.000000 4.918191 3.623979 2.348285 5.328959 2.654390 1.420709 5.915819 0.000000 5.192181 4.015103 2.661854 5.447808 2.652212 2.081560 6.285289 1.099071 0.000000 5.707799 4.313920 3.234724 6.254021 3.718642 2.021308 6.568381 1.094710 1.798560 0.000000 5.137123 3.985480 2.659601 5.412764 2.669855 2.080117 6.193168 1.099350 1.789634 1.798423 0.000000 2.349196 3.624911 4.920085 2.652734 5.326788 5.918485 1.421077 7.217169 7.523257 7.930401 7.423968 0.000000 2.674223 4.004214 5.195867 2.689435 5.475059 6.268853 2.080311 7.520828 7.673233 8.284812 7.792262 1.099291 0.000000 2.648451 3.997179 5.138190 2.628680 5.382147 6.217386 2.082062 7.430834 7.771688 8.207065 7.477245 1.098904 1.789257 0.000000 3.235749 4.315735 5.709084 3.716833 6.250524 6.570280 2.021535 7.927831 8.303243 8.545666 8.177866 1.094823 1.798348 1.798771 0.000000 4.584725 4.284966 4.829820 5.296142 5.506480 4.953252 4.484918 5.854400 6.798706 6.144922 5.602328 5.293813 6.302833 5.079714 5.448245 0.000000 5.236165 4.566175 5.020059 6.130521 5.891870 4.750353 5.115222 5.591316 6.619407 5.615661 5.484805 6.134243 7.104230 6.143994 6.201167 1.500382 0.000000 5.931563 5.365007 5.977753 6.879197 6.898227 5.702318 5.585934 6.594530 7.616973 6.549314 6.548370 6.493293 7.507830 6.541527 6.376041 2.113679 1.099936 0.000000 5.863440 5.695629 6.135707 6.418041 6.665221 6.269338 5.749432 7.011235 7.977020 7.281271 6.592566 6.347219 7.386276 5.945338 6.448266 1.500223 2.433744 2.669322 0.000000 5.758074 5.822699 6.260744 6.126905 6.627607 6.602314 5.694022 7.339247 8.228821 7.749964 6.845297 6.103691 7.114178 5.529738 6.278782 2.095352 3.365951 3.677551 1.096098 0.000000 6.400963 6.052645 6.246770 6.918764 6.715991 6.236236 6.466721 6.772574 7.773777 6.971538 6.244878 7.180403 8.180001 6.782255 7.371094 2.086121 2.610716 3.008516 1.098801 1.757178 0.000000 4.015600 4.068660 5.019619 4.801069 5.754570 5.359291 3.524151 6.498313 7.333434 6.867715 6.417243 4.134530 5.204236 3.996668 4.105231 1.497711 2.438548 2.631316 2.480968 2.736958 3.395578 0.000000 3.174374 3.139310 4.240908 4.124647 5.083893 4.597977 2.643713 5.852186 6.620889 6.239108 5.925971 3.509474 4.517731 3.616733 3.548293 2.092775 2.660259 3.003297 3.400105 3.678283 4.168707 1.095849 0.000000 4.887107 4.895812 5.914297 5.750144 6.739378 6.121122 4.191955 7.279069 8.150101 7.529765 7.262630 4.714807 5.796153 4.683292 4.437555 2.115393 2.576945 2.287509 2.774343 3.223904 3.729878 1.101217 1.770178 0.000000 4.660474 3.700537 4.158084 5.691840 5.208584 3.683796 4.605493 4.646705 5.628827 4.584939 4.814927 5.837695 6.680288 6.085066 5.953008 2.564318 1.517947 2.146776 3.838632 4.634901 4.002679 3.044794 2.666653 3.264370 0.000000 4.188061 3.378853 4.185812 5.320226 5.304540 3.898750 3.887111 5.078251 5.946031 5.103821 5.389140 5.094334 5.922636 5.483232 5.098151 2.897653 2.187647 2.508627 4.273747 4.969544 4.677257 2.801442 2.153370 2.920837 1.099318 0.000000 5.625575 4.552380 4.885316 6.684347 5.965739 4.156028 5.553146 4.949903 5.944884 4.639963 5.202279 6.807199 7.619006 7.123955 6.857883 3.473513 2.128915 2.441728 4.559112 5.468885 4.586995 4.008555 3.676989 4.026427 1.099283 1.767825 0.000000 4.206273 3.058677 3.213807 5.148259 4.233014 2.656149 4.461868 3.573170 4.565655 3.598675 3.729295 5.780201 6.524817 5.999251 6.089683 2.866520 2.184371 3.079687 4.188180 4.839889 4.216205 3.486934 2.987544 3.986639 1.096971 1.786048 1.779470 0.000000 6.916582 6.797359 7.402691 7.562210 8.036197 7.466617 6.551357 8.279369 9.274097 8.445393 7.945355 7.029735 8.117456 6.685138 6.901366 2.573717 3.033317 2.664607 1.520167 2.158990 2.165348 3.037265 4.052630 2.749329 4.491274 4.792653 5.016063 5.127369 0.000000 7.796751 7.728053 8.252415 8.344019 8.793256 8.338743 7.482328 9.059617 10.056213 9.236523 8.627105 7.874086 8.954718 7.423808 7.766105 3.480560 3.997601 3.675036 2.131789 2.447106 2.470380 4.017812 5.066616 3.788009 5.494811 5.864814 5.982098 6.066536 1.099048 0.000000 7.338651 7.036675 7.618218 8.104029 8.360784 7.497698 6.950220 8.281831 9.319625 8.306371 8.020535 7.563999 8.648260 7.354553 7.382830 2.910831 2.792389 2.148138 2.197230 3.094753 2.540085 3.464934 4.332293 2.983544 4.205602 4.573826 4.503331 4.976460 1.098486 1.769428 0.000000 6.743618 6.802980 7.599318 7.399455 8.261274 7.778801 6.191159 8.730990 9.680089 8.952220 8.479890 6.501906 7.599731 6.171712 6.241643 2.892666 3.492302 2.999500 2.190682 2.538959 3.096806 2.777238 3.818557 2.270146 4.788117 4.840380 5.381679 5.492286 1.099393 1.770080 1.784390 0.000000 4.049797 4.584273 5.558268 4.519093 6.054364 6.195407 3.532120 7.315688 8.042988 7.853934 7.139256 3.642383 4.707314 3.153140 3.662635 2.550470 3.835854 4.036535 2.996912 2.664829 3.994262 1.516585 2.137186 2.161085 4.487367 4.207074 5.495308 4.754209 3.552880 4.278272 4.313163 3.076135 0.000000 5.101132 5.618058 6.495008 5.472899 6.928114 7.090153 4.617246 8.127176 8.897733 8.639237 7.850394 4.602323 5.644996 3.994813 4.551758 2.890500 4.215443 4.280863 2.754612 2.223673 3.785376 2.191998 3.077510 2.534653 5.148765 4.993430 6.092290 5.487600 3.060489 3.569848 3.989649 2.514819 1.099172 0.000000 4.059806 4.799768 5.963381 4.546962 6.496423 6.666531 3.238913 7.890744 8.548473 8.440085 7.830769 3.033699 4.099994 2.643026 2.811943 3.465519 4.569593 4.638787 4.001875 3.719348 5.034077 2.131585 2.429444 2.465429 5.021587 4.513263 5.997271 5.348853 4.325053 5.067381 5.009468 3.635194 1.098838 1.769789 0.000000 3.488936 4.149411 4.980796 3.730598 5.296346 5.779650 3.286245 6.827470 7.474928 7.486897 6.579830 3.394244 4.357017 2.718417 3.732603 2.832316 4.221625 4.666044 3.351340 2.820707 4.176488 2.174234 2.499830 3.084540 4.746400 4.551398 5.820479 4.760366 4.250765 4.889921 5.052245 3.965281 1.097974 1.784058 1.780634 0.000000 3.919936 3.555324 3.720036 4.401096 4.159640 4.008858 4.296749 4.747238 5.618469 5.237833 4.328634 5.190910 6.049821 4.886497 5.661456 1.629013 2.564878 3.517940 2.515232 2.620835 2.641059 2.576436 2.721476 3.524782 3.064512 3.513338 4.038117 2.734236 3.946630 4.643021 4.376371 4.343404 3.133050 3.620846 4.082323 2.792590 0.000000 4.817580 4.165978 3.949797 5.278956 4.338293 3.915737 5.332231 4.325819 5.283530 4.679167 3.750833 6.331745 7.142614 6.070456 6.822277 2.310955 2.687191 3.726625 2.901065 3.200247 2.534584 3.587016 3.723629 4.385056 3.165258 3.926176 3.911635 2.679984 4.320678 4.908267 4.570785 4.960472 4.299072 4.668484 5.273160 3.997198 1.229341 0.000000 4.165610 4.176231 4.332461 4.348108 4.489496 4.878991 4.576445 5.541004 6.300112 6.163970 4.996243 5.187443 6.020897 4.636988 5.727369 2.327132 3.590395 4.409255 2.670170 2.254846 2.870158 2.999157 3.337260 3.996478 4.249112 4.592705 5.238706 3.943135 4.128963 4.624668 4.811183 4.452011 2.944608 3.235665 3.947016 2.332125 1.225639 2.033970 0.000000 5.968953 5.192885 5.367922 6.773927 6.140570 4.958344 6.020556 5.540642 6.617690 5.474639 5.290671 7.064404 8.012519 7.001654 7.210006 2.089901 1.098461 1.773981 2.540867 3.515865 2.235395 3.365758 3.663829 3.553645 2.152170 3.085650 2.444766 2.525170 3.224766 3.985249 2.895081 3.964697 4.620950 4.862342 5.470103 4.892380 2.769815 2.407880 3.756071 0.000000 2.198897 1.089792 2.199079 3.318507 3.319296 2.450932 2.454752 3.871522 4.390043 4.309649 4.372168 3.874813 4.358006 4.407116 4.315953 4.111430 4.096562 4.773893 5.599918 5.906347 5.990171 3.825862 2.798437 4.461568 3.011799 2.513664 3.763460 2.561672 6.533062 7.537815 6.626056 6.512916 4.630126 5.668174 4.786146 4.448885 3.756762 4.322535 4.586918 4.818293 0.000000 2.809109 2.327580 2.620814 3.411591 3.203025 3.079607 3.330651 4.046002 4.822040 4.641482 3.844147 4.396060 5.157149 4.270270 4.964845 2.314819 2.981561 3.938760 3.552188 3.660074 3.803932 2.714964 2.357499 3.717057 2.876151 3.073020 3.912017 2.331224 4.851937 5.666163 5.206736 5.073782 3.302004 4.087117 4.014279 2.859016 1.229109 2.031108 2.017133 3.420364 2.625556 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8491,1.659,.0769;1.9976,.2809,.5515;2.7038,-.7698,-.1884;2.3469,2.14,-.9143;3.286,-.6456,-1.2405;2.6021,-1.9332,.4652;1.056,2.3463,.9097;3.1911,-3.0668,-.1566;4.2715,-2.9185,-.2933;3.0087,-3.9126,.514;2.729,-3.2547,-1.1362;.8261,3.7111,.5876;1.7676,4.2781,.6108;.3766,3.8057,-.4107;.1381,4.0931,1.3488;-2.1234,-.6117,-.2114;-2.1238,-1.6603,.8618;-2.9819,-1.4648,1.5215;-3.3747,-.7657,-1.0245;-3.2868,-.0715,-1.8682;-3.3306,-1.7777,-1.4503;-2.0435,.7387,.4315;-1.0762,.7836,.9446;-2.8274,.7951,1.2029;-.8638,-1.7644,1.7019;-.6721,-.8525,2.2851;-1.0066,-2.583,2.4216;.0227,-1.9903,1.0965;-4.6947,-.5487,-.3025;-5.5048,-.6814,-1.0333;-4.866,-1.2696,.5084;-4.7883,.4673,.107;-2.149,1.9208,-.5127;-3.1226,1.9773,-1.0197;-2.035,2.8406,.0775;-1.3585,1.8997,-1.2744;-.8686,-.8491,-1.2228;-.8113,-2.056,-1.4495;-1.0673,-.2012,-2.244;-2.3077,-2.6158,.352;1.5553,.0197,1.5127;.1438,-.4514,-.6504; 0.5015045 0.2973492 0.2160085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1344,1.985,.1278;2.3924,.6011,.5337;3.167,-.3563,-.2623;2.5811,2.5488,-.8438;3.7251,-.1381,-1.3122;3.162,-1.5538,.335;1.3031,2.5699,1.0007;3.8275,-2.6082,-.346;4.8918,-2.3715,-.4848;3.7181,-3.4965,.2844;3.3689,-2.784,-1.3295;.9674,3.9273,.7477;1.8639,4.562,.7901;.4996,4.0356,-.2408;.2624,4.2192,1.5328;-1.6582,-.5631,-.237;-1.5667,-1.6583,.7845;-2.4288,-1.5595,1.4604;-2.9043,-.7727,-1.0457;-2.8788,-.0353,-1.8563;-2.7899,-1.7575,-1.5194;-1.672,.7575,.4694;-.7048,.8507,.9761;-2.4487,.7182,1.2489;-.2921,-1.7066,1.6075;-.1622,-.8115,2.2322;-.3642,-2.5669,2.2881;.6012,-1.836,.9841;-4.228,-.6894,-.3029;-5.0346,-.8488,-1.0322;-4.335,-1.4581,.4745;-4.3924,.2965,.1549;-1.8766,1.9717,-.416;-2.8577,1.9788,-.9117;-1.8245,2.8685,.2167;-1.0958,2.046,-1.1844;-.4017,-.657,-1.2696;-.2567,-1.844,-1.5544;-.661,.0215,-2.2567;-1.6848,-2.5998,.231;1.9832,.2615,1.485;.585,-.2113,-.6877; 0.000000 1.465076 0.000000 2.588471 1.466425 0.000000 1.208946 2.393081 3.020125 0.000000 3.018486 2.393711 1.208824 2.957598 0.000000 3.690834 2.296870 1.338274 4.308014 2.243839 0.000000 1.339776 2.297941 3.692124 2.244095 4.306758 4.572030 0.000000 4.918201 3.623990 2.348272 5.328824 2.654361 1.420713 5.915963 0.000000 5.192062 4.015074 2.661809 5.447704 2.652148 2.081558 6.285084 1.099071 0.000000 5.707827 4.313937 3.234716 6.253910 3.718612 2.021312 6.568551 1.094709 1.798563 0.000000 5.137223 3.985512 2.659600 5.412531 2.669840 2.080118 6.193640 1.099350 1.789631 1.798425 0.000000 2.349229 3.624944 4.920178 2.652804 5.326868 5.918616 1.421086 7.217343 7.522985 7.930601 7.424571 0.000000 2.674475 4.004201 5.195694 2.690154 5.474860 6.268617 2.080282 7.520526 7.672452 8.284499 7.792397 1.099293 0.000000 2.648266 3.997261 5.138523 2.628119 5.382486 6.217848 2.082097 7.431438 7.771845 8.207725 7.478310 1.098894 1.789236 0.000000 3.235762 4.315749 5.709182 3.716873 6.250612 6.570430 2.021539 7.928042 8.302979 8.545912 8.178543 1.094823 1.798354 1.798780 0.000000 4.583587 4.284444 4.829731 5.293792 5.506008 4.954070 4.485134 5.855526 6.799527 6.146616 5.603362 5.294092 6.302958 5.079755 5.449017 0.000000 5.234734 4.565297 5.019874 6.128260 5.891486 4.751122 5.114649 5.592632 6.620519 5.617633 5.486001 6.133703 7.103630 6.143352 6.200889 1.500391 0.000000 5.929738 5.363842 5.977367 6.876578 6.897658 5.702919 5.584817 6.595763 7.617991 6.551259 6.549527 6.492138 7.506684 6.540222 6.375109 2.113696 1.099934 0.000000 5.862542 5.695286 6.135794 6.415800 6.664964 6.270266 5.749942 7.012547 7.978041 7.283148 6.593851 6.347899 7.386792 5.945842 6.449466 1.500229 2.433754 2.669420 0.000000 5.757597 5.822598 6.260699 6.124834 6.627056 6.602983 5.695366 7.340026 8.229273 7.751253 6.845957 6.105419 7.115629 5.531287 6.281261 2.095419 3.365960 3.677813 1.096096 0.000000 6.400583 6.052613 6.247294 6.917259 6.716397 6.237405 6.467535 6.774260 7.775292 6.973639 6.246643 7.181500 8.180952 6.783432 7.372500 2.086111 2.610348 3.008099 1.098802 1.757118 0.000000 4.013909 4.067840 5.019133 4.798137 5.753582 5.359769 3.523902 6.498975 7.333708 6.868981 6.417807 4.134208 5.203850 3.995724 4.105673 1.497682 2.438505 2.631236 2.480994 2.737460 3.395577 0.000000 3.172813 3.138517 4.240455 4.122212 5.083042 4.598340 2.643382 5.852671 6.621045 6.240074 5.926377 3.509100 4.517352 3.615844 3.548545 2.092719 2.659865 3.002706 3.400116 3.678831 4.168680 1.095847 0.000000 4.885326 4.895061 5.914012 5.747198 6.738585 6.121911 4.191219 7.280138 8.150794 7.531540 7.263554 4.713758 5.795208 4.681506 4.437103 2.115380 2.577154 2.287652 2.774122 3.224179 3.729525 1.101219 1.770152 0.000000 4.658882 3.699336 4.157559 5.689744 5.207928 3.684195 4.604472 4.647607 5.629608 4.586502 4.815584 5.836710 6.679256 6.084041 5.952207 2.564310 1.517936 2.146774 3.838619 4.634878 4.002335 3.044812 2.666273 3.264880 0.000000 4.186030 3.377270 4.184910 5.317833 5.303473 3.898758 3.885503 5.078667 5.946270 5.104862 5.389373 5.092766 5.921085 5.481568 5.096811 2.897727 2.187651 2.508593 4.273841 4.969802 4.677038 2.801567 2.152989 2.921536 1.099319 0.000000 5.623939 4.551079 4.884728 6.682345 5.965129 4.156245 5.551841 4.950785 5.945765 4.641542 5.202903 6.805914 7.617682 7.122720 6.856665 3.473520 2.128922 2.441811 4.559112 5.468849 4.586513 4.008621 3.676584 4.027031 1.099284 1.767834 0.000000 4.205188 3.057860 3.213494 5.146651 4.232540 2.656764 4.461423 3.574140 4.566546 3.600242 3.729865 5.779790 6.524293 5.998833 6.089453 2.866418 2.184329 3.079662 4.188039 4.839586 4.215885 3.486883 2.987338 3.987041 1.096969 1.786072 1.779439 0.000000 6.915005 6.796655 7.402637 7.559285 8.035765 7.467649 6.550947 8.280973 9.275356 8.447757 7.946942 7.029229 8.116889 6.684251 6.901340 2.573739 3.033753 2.665207 1.520164 2.158982 2.165342 3.036970 4.052269 2.748726 4.491676 4.792997 5.016667 5.127617 0.000000 7.795526 7.727529 8.252445 8.341408 8.792944 8.339723 7.482395 9.061130 10.057421 9.238720 8.628618 7.874227 8.954770 7.423659 7.766772 3.480566 3.997780 3.675370 2.131770 2.447158 2.470228 4.017748 5.066470 3.787603 5.494992 5.865052 5.982392 6.066563 1.099048 0.000000 7.336707 7.035702 7.618220 8.100980 8.360565 7.498876 6.949024 8.283858 9.321349 8.309227 8.022627 7.562572 8.646844 7.352876 7.381597 2.910741 2.792789 2.148431 2.197242 3.094761 2.540208 3.464160 4.331355 2.982288 4.205952 4.573860 4.503965 4.976825 1.098486 1.769420 0.000000 6.741700 6.802186 7.599059 7.395993 8.260427 7.779799 6.190500 8.732439 9.681092 8.954550 8.481223 6.500914 7.598703 6.169987 6.241319 2.892839 3.493206 3.000839 2.190680 2.538874 3.096797 2.777111 3.818415 2.269972 4.789043 4.841306 5.382947 5.492887 1.099390 1.770081 1.784387 0.000000 4.047679 4.583072 5.557103 4.515254 6.052506 6.195211 3.532026 7.315538 8.042301 7.854418 7.139063 3.642400 4.707054 3.152244 3.664003 2.550463 3.835864 4.036717 2.997307 2.665826 3.994758 1.516590 2.137178 2.161129 4.487175 4.206946 5.495233 4.753767 3.552906 4.278756 4.312747 3.075937 0.000000 5.099086 5.616942 6.493957 5.468989 6.926319 7.090142 4.617147 8.127263 8.897250 8.640031 7.850429 4.602278 5.644677 3.993899 4.552994 2.890575 4.215714 4.281416 2.755133 2.224716 3.786024 2.192002 3.077503 2.534670 5.148832 4.993562 6.092536 5.487336 3.060713 3.570601 3.989531 2.514603 1.099175 0.000000 4.057218 4.798279 5.961902 4.542743 6.494212 6.666042 3.238120 7.890266 8.547396 8.440260 7.830276 3.032744 4.098938 2.640574 2.812768 3.465485 4.569549 4.638892 4.002220 3.720359 5.034485 2.131568 2.429343 2.465512 5.021351 4.513071 5.997162 5.348389 4.325009 5.067852 5.008830 3.635010 1.098836 1.769828 0.000000 3.487072 4.148163 4.979304 3.726771 5.294113 5.778987 3.286895 6.826721 7.473632 7.486696 6.579060 3.395452 4.357653 2.719202 3.735100 2.832215 4.221393 4.666011 3.351797 2.821741 4.177162 2.174219 2.499846 3.084564 4.745811 4.550871 5.819963 4.759475 4.250886 4.890528 5.052011 3.965091 1.097981 1.784074 1.780639 0.000000 3.919684 3.555456 3.720314 4.399486 4.159457 4.009835 4.297958 4.748302 5.619250 5.239287 4.329572 5.192245 6.050860 4.887801 5.663179 1.629049 2.564929 3.517995 2.515240 2.620500 2.641419 2.576433 2.721727 3.524831 3.064461 3.513355 4.038036 2.734057 3.946643 4.642997 4.376570 4.343277 3.132670 3.620404 4.081968 2.791996 0.000000 4.817486 4.166123 3.950308 5.277802 4.338588 3.916850 5.333254 4.327256 5.284793 4.680916 3.752230 6.332972 7.143596 6.071831 6.823740 2.310950 2.687184 3.726655 2.901070 3.199714 2.534902 3.586963 3.723681 4.385091 3.165070 3.926044 3.911384 2.679650 4.320922 4.908346 4.571419 4.960606 4.298767 4.668208 5.272840 3.996668 1.229323 0.000000 4.165952 4.176810 4.332969 4.346839 4.489482 4.880012 4.578447 5.541979 6.300779 6.165270 4.997115 5.189736 6.022825 4.639342 5.730093 2.327121 3.590393 4.409264 2.670087 2.254358 2.870643 2.999179 3.337720 3.996371 4.249063 4.592765 5.238617 3.942968 4.128674 4.624437 4.811114 4.451361 2.944282 3.235011 3.946763 2.331829 1.225627 2.033955 0.000000 5.967933 5.192326 5.368103 6.772080 6.140648 4.959401 6.020347 5.542387 6.619302 5.477014 5.292330 7.064277 8.012301 7.001549 7.210058 2.089902 1.098457 1.773980 2.540807 3.515601 2.234898 3.365709 3.663532 3.553736 2.152142 3.085634 2.444689 2.525138 3.225292 3.985390 2.895938 3.965559 4.620980 4.862616 5.470082 4.892200 2.769919 2.407973 3.756083 0.000000 2.198906 1.089792 2.199130 3.318532 3.319323 2.450998 2.454713 3.871594 4.390047 4.309734 4.372282 3.874782 4.357901 4.407163 4.315899 4.111604 4.096148 4.773153 5.600167 5.906951 5.990462 3.825955 2.798504 4.461702 3.010962 2.512450 3.762311 2.561313 6.533013 7.537878 6.625566 6.513032 4.629994 5.668109 4.785777 4.448689 3.757527 4.323049 4.588058 4.818057 0.000000 2.808778 2.327761 2.620862 3.409879 3.202398 3.080452 3.331830 4.046694 4.822421 4.642581 3.844578 4.397159 5.157924 4.271200 4.966335 2.314908 2.981736 3.938891 3.552225 3.659878 3.804242 2.714986 2.357870 3.717285 2.876281 3.073167 3.912117 2.331279 4.851951 5.666161 5.206858 5.073708 3.301320 4.086417 4.013602 2.857883 1.229106 2.031103 2.017099 3.420603 2.626641 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8473,1.6593,.0765;1.997,.2814,.5514;2.704,-.7689,-.1886;2.3434,2.1402,-.9155;3.2856,-.6444,-1.2409;2.6037,-1.9322,.4654;1.0552,2.3465,.9104;3.1936,-3.0653,-.1563;4.2738,-2.916,-.2936;3.0123,-3.9112,.5145;2.7313,-3.254,-1.1358;.8249,3.7114,.5886;1.7663,4.2785,.6114;.3748,3.8061,-.4094;.1373,4.0931,1.3504;-2.1232,-.6126,-.2112;-2.123,-1.6605,.8625;-2.9808,-1.4648,1.5225;-3.3747,-.7674,-1.0239;-3.287,-.0743,-1.8685;-3.3309,-1.7799,-1.4485;-2.0433,.7381,.4308;-1.0762,.7833,.944;-2.8274,.7951,1.202;-.8626,-1.764,1.7021;-.6708,-.8517,2.2848;-1.005,-2.5823,2.4222;.0236,-1.99,1.0965;-4.6945,-.5493,-.3019;-5.5048,-.6831,-1.0323;-4.8656,-1.269,.5101;-4.7881,.4673,.1061;-2.1485,1.9197,-.5141;-3.1221,1.9762,-1.0212;-2.0343,2.8399,.0756;-1.358,1.898,-1.2757;-.8687,-.8503,-1.223;-.8112,-2.0573,-1.4489;-1.068,-.2032,-2.2446;-2.307,-2.6163,.3534;1.5555,.0201,1.5128;.1438,-.452,-.6513; 0.5015286 0.2973652 0.2160434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1336,1.9848,.127;2.392,.6011,.5334;3.1669,-.3563,-.2623;2.5793,2.548,-.8454;3.7247,-.1384,-1.3123;3.1624,-1.5536,.3356;1.3033,2.5702,1.0004;3.8283,-2.608,-.345;4.8924,-2.3709,-.484;3.7193,-3.4961,.2858;3.3697,-2.7844,-1.3285;.9675,3.9276,.747;1.8642,4.5622,.7886;.4991,4.0355,-.2412;.2631,4.2199,1.5325;-1.6583,-.5631,-.2371;-1.5669,-1.6587,.784;-2.429,-1.5601,1.4599;-2.9045,-.7722,-1.0458;-2.879,-.0346,-1.8562;-2.7902,-1.7569,-1.5199;-1.6719,.7572,.4698;-.7047,.85,.9767;-2.4487,.7177,1.2493;-.2923,-1.7073,1.6069;-.1623,-.8125,2.2321;-.3644,-2.5678,2.2872;.601,-1.8364,.9836;-4.2281,-.6892,-.3029;-5.0348,-.8484,-1.0322;-4.3351,-1.458,.4743;-4.3925,.2967,.1551;-1.8762,1.9718,-.415;-2.8572,1.9794,-.9108;-1.824,2.8683,.2182;-1.0953,2.0464,-1.1833;-.4018,-.6568,-1.2697;-.2569,-1.8438,-1.5547;-.6613,.0218,-2.2568;-1.685,-2.6,.2302;1.9831,.2618,1.4849;.5849,-.2112,-.6879; 0.000000 1.465074 0.000000 2.588458 1.466415 0.000000 1.208951 2.393078 3.020061 0.000000 3.018467 2.393704 1.208827 2.957498 0.000000 3.690837 2.296871 1.338278 4.307962 2.243840 0.000000 1.339775 2.297972 3.692181 2.244078 4.306803 4.572126 0.000000 4.918199 3.623988 2.348269 5.328732 2.654343 1.420717 5.916084 0.000000 5.191969 4.015031 2.661783 5.447675 2.652145 2.081554 6.284931 1.099070 0.000000 5.707837 4.313944 3.234716 6.253835 3.718597 2.021314 6.568691 1.094708 1.798566 0.000000 5.137284 3.985529 2.659603 5.412322 2.669781 2.080123 6.194014 1.099349 1.789626 1.798429 0.000000 2.349212 3.624959 4.920195 2.652741 5.326855 5.918685 1.421091 7.217429 7.522765 7.930718 7.424930 0.000000 2.674571 4.004232 5.195524 2.690396 5.474576 6.268495 2.080275 7.520309 7.671897 8.284333 7.792393 1.099294 0.000000 2.648112 3.997207 5.138635 2.627720 5.382639 6.218009 2.082102 7.431700 7.771868 8.207998 7.478853 1.098891 1.789231 0.000000 3.235746 4.315786 5.709247 3.716804 6.250647 6.570564 2.021542 7.928213 8.302787 8.546123 8.179049 1.094822 1.798355 1.798786 0.000000 4.582935 4.284160 4.829725 5.292184 5.505738 4.954593 4.485551 5.856277 6.800094 6.147686 5.604112 5.294363 6.303101 5.079509 5.449840 0.000000 5.234528 4.565312 5.019910 6.127206 5.891204 4.751606 5.115491 5.593169 6.621001 5.618507 5.486277 6.134449 7.104355 6.143491 6.202194 1.500380 0.000000 5.929629 5.363874 5.977388 6.875679 6.897410 5.703278 5.585753 6.596161 7.618365 6.551933 6.549700 6.493063 7.507666 6.540478 6.376639 2.113683 1.099935 0.000000 5.861662 5.694947 6.135843 6.413770 6.664697 6.270991 5.750129 7.013638 7.978901 7.284672 6.594980 6.347841 7.386561 5.945204 6.450015 1.500232 2.433746 2.669370 0.000000 5.756492 5.822142 6.260749 6.122488 6.626825 6.603733 5.695278 7.341228 8.230190 7.752865 6.847338 6.105010 7.114971 5.530350 6.281437 2.095443 3.365963 3.677785 1.096095 0.000000 6.399741 6.052382 6.247434 6.915165 6.716118 6.238359 6.467787 6.775616 7.776420 6.975553 6.247934 7.181442 8.180681 6.782772 7.373061 2.086107 2.610329 3.008023 1.098802 1.757104 0.000000 4.013275 4.067335 5.018923 4.796863 5.753322 5.359804 3.524222 6.499229 7.333793 6.869370 6.418238 4.134618 5.204205 3.995730 4.106595 1.497671 2.438444 2.631207 2.481026 2.737555 3.395590 0.000000 3.172690 3.138149 4.240257 4.121718 5.082920 4.598121 2.644205 5.852592 6.620871 6.239982 5.926497 3.510135 4.518337 3.616576 3.549947 2.092702 2.659676 3.002531 3.400139 3.678979 4.168672 1.095847 0.000000 4.884966 4.894744 5.913878 5.746245 6.738392 6.121958 4.191785 7.280350 8.150880 7.531868 7.263886 4.714480 5.795980 4.681708 4.438397 2.115360 2.577148 2.287668 2.774064 3.224155 3.729466 1.101217 1.770128 0.000000 4.659093 3.699576 4.157569 5.689352 5.207681 3.684390 4.605566 4.647654 5.629747 4.586721 4.815277 5.837760 6.680378 6.084529 5.953691 2.564272 1.517935 2.146782 3.838601 4.634870 4.002340 3.044643 2.665924 3.264813 0.000000 4.186548 3.377586 4.184926 5.317950 5.303393 3.898659 3.886825 5.078431 5.946144 5.104596 5.388983 5.094138 5.922620 5.482387 5.098545 2.897705 2.187651 2.508579 4.273804 4.969793 4.677028 2.801389 2.152630 2.921444 1.099319 0.000000 5.624301 4.551425 4.884712 6.682138 5.964821 4.156334 5.553059 4.950597 5.945782 4.641498 5.202209 6.807140 7.619051 7.123326 6.858354 3.473490 2.128920 2.441852 4.559105 5.468846 4.586509 4.008490 3.676247 4.027018 1.099284 1.767838 0.000000 4.205269 3.058073 3.213488 5.146121 4.232211 2.657107 4.462288 3.574292 4.566784 3.600661 3.729546 5.780545 6.525051 5.999127 6.090571 2.866345 2.184325 3.079668 4.188019 4.839559 4.215920 3.486648 2.986955 3.986922 1.096970 1.786068 1.779442 0.000000 6.914252 6.796339 7.402647 7.557477 8.035506 7.468233 6.551231 8.281886 9.276082 8.449067 7.947876 7.029355 8.116936 6.683745 6.902099 2.573751 3.033753 2.665158 1.520165 2.158985 2.165332 3.037017 4.052255 2.748667 4.491649 4.792919 5.016672 5.127595 0.000000 7.794702 7.727203 8.252486 8.339433 8.792694 8.340397 7.482624 9.062192 10.058281 9.240225 8.629717 7.874251 8.954665 7.423057 7.767442 3.480578 3.997715 3.675245 2.131774 2.447223 2.470149 4.017868 5.066531 3.787600 5.494919 5.864956 5.982320 6.066507 1.099048 0.000000 7.336048 7.035402 7.618158 8.099341 8.360224 7.499352 6.949400 8.284604 9.321968 8.310379 8.023293 7.562846 8.647104 7.352486 7.382510 2.910670 2.792704 2.148249 2.197244 3.094768 2.540260 3.464039 4.331114 2.982067 4.205825 4.573635 4.503887 4.976740 1.098487 1.769420 0.000000 6.741034 6.801891 7.599088 7.394380 8.260258 7.780296 6.190798 8.733239 9.681698 8.955662 8.482119 6.501117 7.598876 6.169574 6.242132 2.892937 3.493346 3.000981 2.190682 2.538824 3.096787 2.777275 3.818545 2.270063 4.789147 4.841365 5.383108 5.492955 1.099389 1.770079 1.784386 0.000000 4.046312 4.582093 5.556662 4.513211 6.052090 6.195091 3.531360 7.315785 8.042269 7.854809 7.139696 3.641738 4.706308 3.151332 3.663798 2.550486 3.835843 4.036750 2.997485 2.666091 3.994915 1.516594 2.137204 2.161121 4.486975 4.206700 5.495081 4.753456 3.553147 4.279163 4.312823 3.076209 0.000000 5.097579 5.615966 6.493534 5.466579 6.925831 7.090182 4.616395 8.127724 8.897398 8.640732 7.851260 4.601334 5.643599 3.992547 4.552553 2.890594 4.215761 4.281533 2.755324 2.224920 3.786204 2.192006 3.077522 2.534672 5.148716 4.993388 6.092492 5.487105 3.061054 3.571141 3.989752 2.514918 1.099175 0.000000 4.056042 4.797270 5.961392 4.541241 6.493863 6.665664 3.237337 7.890222 8.547088 8.440251 7.830692 3.032181 4.098419 2.640030 2.812478 3.465492 4.569487 4.638878 4.002357 3.720598 5.034608 2.131564 2.429362 2.465486 5.021092 4.512750 5.996944 5.348023 4.325198 5.068231 5.008823 3.635252 1.098834 1.769834 0.000000 3.485232 4.146935 4.978744 3.724110 5.293594 5.778827 3.285756 6.826993 7.473575 7.487123 6.579801 3.394194 4.356203 2.717770 3.734325 2.832258 4.221353 4.666025 3.352053 2.822141 4.177403 2.174218 2.499871 3.084554 4.745558 4.550583 5.819741 4.759092 4.251181 4.891011 5.052141 3.965380 1.097980 1.784075 1.780636 0.000000 3.918884 3.555166 3.720390 4.397577 4.159171 4.010599 4.298215 4.749338 5.620025 5.240660 4.330655 5.192256 6.050604 4.887441 5.663675 1.629069 2.564892 3.517972 2.515263 2.620562 2.641406 2.576487 2.721859 3.524874 3.064423 3.513407 4.037954 2.733960 3.946673 4.643027 4.376535 4.343375 3.132710 3.620379 4.082033 2.792051 0.000000 4.816771 4.165898 3.950400 5.275991 4.338240 3.917767 5.333529 4.328524 5.285815 4.682657 3.753419 6.332996 7.143349 6.071487 6.824243 2.310895 2.686924 3.726412 2.901168 3.199930 2.535015 3.586899 3.723574 4.384995 3.164759 3.925829 3.910986 2.679336 4.320963 4.908403 4.571365 4.960693 4.298832 4.668301 5.272877 3.996804 1.229313 0.000000 4.165029 4.176521 4.333156 4.344601 4.489350 4.880857 4.578559 5.543197 6.301699 6.166791 4.998541 5.189538 6.022261 4.638818 5.730393 2.327114 3.590309 4.409198 2.669968 2.254298 2.870389 2.999403 3.338128 3.996507 4.249040 4.592890 5.238530 3.942886 4.128608 4.624366 4.810992 4.451391 2.944592 3.235102 3.947154 2.332299 1.225616 2.033973 0.000000 5.967610 5.192354 5.368175 6.770769 6.140282 4.960115 6.021096 5.543200 6.620042 5.478346 5.292743 7.064856 8.012807 7.001503 7.211225 2.089899 1.098456 1.773985 2.540842 3.515622 2.234916 3.365671 3.663362 3.553743 2.152151 3.085640 2.444679 2.525168 3.225356 3.985348 2.895997 3.965728 4.621008 4.862726 5.470067 4.892212 2.769819 2.407659 3.755863 0.000000 2.198921 1.089792 2.199106 3.318569 3.319306 2.450978 2.454749 3.871579 4.389978 4.309730 4.372307 3.874832 4.358053 4.407079 4.315972 4.111688 4.096614 4.773570 5.600232 5.906863 5.990723 3.825556 2.798017 4.461485 3.011659 2.513026 3.763144 2.562063 6.533047 7.537920 6.625631 6.513007 4.629077 5.667300 4.784639 4.447580 3.757671 4.323286 4.588138 4.818631 0.000000 2.808040 2.327463 2.620895 3.408238 3.202100 3.081081 3.332075 4.047459 4.822942 4.643577 3.845369 4.397189 5.157719 4.270951 4.966749 2.314968 2.981902 3.939057 3.552245 3.659846 3.804291 2.714955 2.357978 3.717339 2.876489 3.073440 3.912298 2.331407 4.851995 5.666198 5.206871 5.073801 3.301043 4.086103 4.013365 2.857459 1.229119 2.031122 2.017086 3.420726 2.626790 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8465,1.6594,.0762;1.9967,.2816,.5512;2.7041,-.7685,-.1885;2.3414,2.14,-.9166;3.2854,-.6439,-1.2411;2.6045,-1.9317,.4657;1.0552,2.3469,.9107;3.195,-3.0646,-.1559;4.275,-2.9147,-.2933;3.0142,-3.9104,.5152;2.7327,-3.2537,-1.1352;.8246,3.7117,.5888;1.766,4.2788,.6108;.3739,3.8062,-.409;.1376,4.0935,1.3509;-2.1231,-.6128,-.2114;-2.1228,-1.6614,.8618;-2.9807,-1.4661,1.5219;-3.3746,-.7672,-1.0241;-3.287,-.0737,-1.8684;-3.3307,-1.7795,-1.4492;-2.0433,.7375,.4315;-1.0762,.7823,.9449;-2.8274,.794,1.2027;-.8625,-1.7651,1.7014;-.6708,-.8532,2.2846;-1.0047,-2.5839,2.421;.0238,-1.9907,1.0956;-4.6945,-.5496,-.3019;-5.5047,-.6833,-1.0324;-4.8654,-1.2697,.5098;-4.7881,.4668,.1065;-2.1483,1.9197,-.5126;-3.1218,1.9765,-1.0199;-2.0341,2.8394,.0777;-1.3576,1.8984,-1.2742;-.8686,-.85,-1.2232;-.8109,-2.057,-1.4495;-1.068,-.2026,-2.2446;-2.3067,-2.6169,.3521;1.5555,.0203,1.5129;.1439,-.4517,-.6515; 0.5015228 0.2973809 0.2160492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1336,1.9848,.127;2.392,.6011,.5334;3.1669,-.3563,-.2623;2.5793,2.548,-.8454;3.7247,-.1384,-1.3123;3.1624,-1.5536,.3356;1.3033,2.5702,1.0004;3.8283,-2.608,-.345;4.8924,-2.3709,-.484;3.7193,-3.4961,.2858;3.3697,-2.7844,-1.3285;.9675,3.9276,.747;1.8642,4.5622,.7886;.4991,4.0355,-.2412;.2631,4.2199,1.5325;-1.6583,-.5631,-.2371;-1.5669,-1.6587,.784;-2.429,-1.5601,1.4599;-2.9045,-.7722,-1.0458;-2.879,-.0346,-1.8562;-2.7902,-1.7569,-1.5199;-1.6719,.7572,.4698;-.7047,.85,.9767;-2.4487,.7177,1.2493;-.2923,-1.7073,1.6069;-.1623,-.8125,2.2321;-.3644,-2.5678,2.2872;.601,-1.8364,.9836;-4.2281,-.6892,-.3029;-5.0348,-.8484,-1.0322;-4.3351,-1.458,.4743;-4.3925,.2967,.1551;-1.8762,1.9718,-.415;-2.8572,1.9794,-.9108;-1.824,2.8683,.2182;-1.0953,2.0464,-1.1833;-.4018,-.6568,-1.2697;-.2569,-1.8438,-1.5547;-.6613,.0218,-2.2568;-1.685,-2.6,.2302;1.9831,.2618,1.4849;.5849,-.2112,-.6879; 0.000000 1.465074 0.000000 2.588458 1.466415 0.000000 1.208951 2.393078 3.020061 0.000000 3.018467 2.393704 1.208827 2.957498 0.000000 3.690837 2.296871 1.338278 4.307962 2.243840 0.000000 1.339775 2.297972 3.692181 2.244078 4.306803 4.572126 0.000000 4.918199 3.623988 2.348269 5.328732 2.654343 1.420717 5.916084 0.000000 5.191969 4.015031 2.661783 5.447675 2.652145 2.081554 6.284931 1.099070 0.000000 5.707837 4.313944 3.234716 6.253835 3.718597 2.021314 6.568691 1.094708 1.798566 0.000000 5.137284 3.985529 2.659603 5.412322 2.669781 2.080123 6.194014 1.099349 1.789626 1.798429 0.000000 2.349212 3.624959 4.920195 2.652741 5.326855 5.918685 1.421091 7.217429 7.522765 7.930718 7.424930 0.000000 2.674571 4.004232 5.195524 2.690396 5.474576 6.268495 2.080275 7.520309 7.671897 8.284333 7.792393 1.099294 0.000000 2.648112 3.997207 5.138635 2.627720 5.382639 6.218009 2.082102 7.431700 7.771868 8.207998 7.478853 1.098891 1.789231 0.000000 3.235746 4.315786 5.709247 3.716804 6.250647 6.570564 2.021542 7.928213 8.302787 8.546123 8.179049 1.094822 1.798355 1.798786 0.000000 4.582935 4.284160 4.829725 5.292184 5.505738 4.954593 4.485551 5.856277 6.800094 6.147686 5.604112 5.294363 6.303101 5.079509 5.449840 0.000000 5.234528 4.565312 5.019910 6.127206 5.891204 4.751606 5.115491 5.593169 6.621001 5.618507 5.486277 6.134449 7.104355 6.143491 6.202194 1.500380 0.000000 5.929629 5.363874 5.977388 6.875679 6.897410 5.703278 5.585753 6.596161 7.618365 6.551933 6.549700 6.493063 7.507666 6.540478 6.376639 2.113683 1.099935 0.000000 5.861662 5.694947 6.135843 6.413770 6.664697 6.270991 5.750129 7.013638 7.978901 7.284672 6.594980 6.347841 7.386561 5.945204 6.450015 1.500232 2.433746 2.669370 0.000000 5.756492 5.822142 6.260749 6.122488 6.626825 6.603733 5.695278 7.341228 8.230190 7.752865 6.847338 6.105010 7.114971 5.530350 6.281437 2.095443 3.365963 3.677785 1.096095 0.000000 6.399741 6.052382 6.247434 6.915165 6.716118 6.238359 6.467787 6.775616 7.776420 6.975553 6.247934 7.181442 8.180681 6.782772 7.373061 2.086107 2.610329 3.008023 1.098802 1.757104 0.000000 4.013275 4.067335 5.018923 4.796863 5.753322 5.359804 3.524222 6.499229 7.333793 6.869370 6.418238 4.134618 5.204205 3.995730 4.106595 1.497671 2.438444 2.631207 2.481026 2.737555 3.395590 0.000000 3.172690 3.138149 4.240257 4.121718 5.082920 4.598121 2.644205 5.852592 6.620871 6.239982 5.926497 3.510135 4.518337 3.616576 3.549947 2.092702 2.659676 3.002531 3.400139 3.678979 4.168672 1.095847 0.000000 4.884966 4.894744 5.913878 5.746245 6.738392 6.121958 4.191785 7.280350 8.150880 7.531868 7.263886 4.714480 5.795980 4.681708 4.438397 2.115360 2.577148 2.287668 2.774064 3.224155 3.729466 1.101217 1.770128 0.000000 4.659093 3.699576 4.157569 5.689352 5.207681 3.684390 4.605566 4.647654 5.629747 4.586721 4.815277 5.837760 6.680378 6.084529 5.953691 2.564272 1.517935 2.146782 3.838601 4.634870 4.002340 3.044643 2.665924 3.264813 0.000000 4.186548 3.377586 4.184926 5.317950 5.303393 3.898659 3.886825 5.078431 5.946144 5.104596 5.388983 5.094138 5.922620 5.482387 5.098545 2.897705 2.187651 2.508579 4.273804 4.969793 4.677028 2.801389 2.152630 2.921444 1.099319 0.000000 5.624301 4.551425 4.884712 6.682138 5.964821 4.156334 5.553059 4.950597 5.945782 4.641498 5.202209 6.807140 7.619051 7.123326 6.858354 3.473490 2.128920 2.441852 4.559105 5.468846 4.586509 4.008490 3.676247 4.027018 1.099284 1.767838 0.000000 4.205269 3.058073 3.213488 5.146121 4.232211 2.657107 4.462288 3.574292 4.566784 3.600661 3.729546 5.780545 6.525051 5.999127 6.090571 2.866345 2.184325 3.079668 4.188019 4.839559 4.215920 3.486648 2.986955 3.986922 1.096970 1.786068 1.779442 0.000000 6.914252 6.796339 7.402647 7.557477 8.035506 7.468233 6.551231 8.281886 9.276082 8.449067 7.947876 7.029355 8.116936 6.683745 6.902099 2.573751 3.033753 2.665158 1.520165 2.158985 2.165332 3.037017 4.052255 2.748667 4.491649 4.792919 5.016672 5.127595 0.000000 7.794702 7.727203 8.252486 8.339433 8.792694 8.340397 7.482624 9.062192 10.058281 9.240225 8.629717 7.874251 8.954665 7.423057 7.767442 3.480578 3.997715 3.675245 2.131774 2.447223 2.470149 4.017868 5.066531 3.787600 5.494919 5.864956 5.982320 6.066507 1.099048 0.000000 7.336048 7.035402 7.618158 8.099341 8.360224 7.499352 6.949400 8.284604 9.321968 8.310379 8.023293 7.562846 8.647104 7.352486 7.382510 2.910670 2.792704 2.148249 2.197244 3.094768 2.540260 3.464039 4.331114 2.982067 4.205825 4.573635 4.503887 4.976740 1.098487 1.769420 0.000000 6.741034 6.801891 7.599088 7.394380 8.260258 7.780296 6.190798 8.733239 9.681698 8.955662 8.482119 6.501117 7.598876 6.169574 6.242132 2.892937 3.493346 3.000981 2.190682 2.538824 3.096787 2.777275 3.818545 2.270063 4.789147 4.841365 5.383108 5.492955 1.099389 1.770079 1.784386 0.000000 4.046312 4.582093 5.556662 4.513211 6.052090 6.195091 3.531360 7.315785 8.042269 7.854809 7.139696 3.641738 4.706308 3.151332 3.663798 2.550486 3.835843 4.036750 2.997485 2.666091 3.994915 1.516594 2.137204 2.161121 4.486975 4.206700 5.495081 4.753456 3.553147 4.279163 4.312823 3.076209 0.000000 5.097579 5.615966 6.493534 5.466579 6.925831 7.090182 4.616395 8.127724 8.897398 8.640732 7.851260 4.601334 5.643599 3.992547 4.552553 2.890594 4.215761 4.281533 2.755324 2.224920 3.786204 2.192006 3.077522 2.534672 5.148716 4.993388 6.092492 5.487105 3.061054 3.571141 3.989752 2.514918 1.099175 0.000000 4.056042 4.797270 5.961392 4.541241 6.493863 6.665664 3.237337 7.890222 8.547088 8.440251 7.830692 3.032181 4.098419 2.640030 2.812478 3.465492 4.569487 4.638878 4.002357 3.720598 5.034608 2.131564 2.429362 2.465486 5.021092 4.512750 5.996944 5.348023 4.325198 5.068231 5.008823 3.635252 1.098834 1.769834 0.000000 3.485232 4.146935 4.978744 3.724110 5.293594 5.778827 3.285756 6.826993 7.473575 7.487123 6.579801 3.394194 4.356203 2.717770 3.734325 2.832258 4.221353 4.666025 3.352053 2.822141 4.177403 2.174218 2.499871 3.084554 4.745558 4.550583 5.819741 4.759092 4.251181 4.891011 5.052141 3.965380 1.097980 1.784075 1.780636 0.000000 3.918884 3.555166 3.720390 4.397577 4.159171 4.010599 4.298215 4.749338 5.620025 5.240660 4.330655 5.192256 6.050604 4.887441 5.663675 1.629069 2.564892 3.517972 2.515263 2.620562 2.641406 2.576487 2.721859 3.524874 3.064423 3.513407 4.037954 2.733960 3.946673 4.643027 4.376535 4.343375 3.132710 3.620379 4.082033 2.792051 0.000000 4.816771 4.165898 3.950400 5.275991 4.338240 3.917767 5.333529 4.328524 5.285815 4.682657 3.753419 6.332996 7.143349 6.071487 6.824243 2.310895 2.686924 3.726412 2.901168 3.199930 2.535015 3.586899 3.723574 4.384995 3.164759 3.925829 3.910986 2.679336 4.320963 4.908403 4.571365 4.960693 4.298832 4.668301 5.272877 3.996804 1.229313 0.000000 4.165029 4.176521 4.333156 4.344601 4.489350 4.880857 4.578559 5.543197 6.301699 6.166791 4.998541 5.189538 6.022261 4.638818 5.730393 2.327114 3.590309 4.409198 2.669968 2.254298 2.870389 2.999403 3.338128 3.996507 4.249040 4.592890 5.238530 3.942886 4.128608 4.624366 4.810992 4.451391 2.944592 3.235102 3.947154 2.332299 1.225616 2.033973 0.000000 5.967610 5.192354 5.368175 6.770769 6.140282 4.960115 6.021096 5.543200 6.620042 5.478346 5.292743 7.064856 8.012807 7.001503 7.211225 2.089899 1.098456 1.773985 2.540842 3.515622 2.234916 3.365671 3.663362 3.553743 2.152151 3.085640 2.444679 2.525168 3.225356 3.985348 2.895997 3.965728 4.621008 4.862726 5.470067 4.892212 2.769819 2.407659 3.755863 0.000000 2.198921 1.089792 2.199106 3.318569 3.319306 2.450978 2.454749 3.871579 4.389978 4.309730 4.372307 3.874832 4.358053 4.407079 4.315972 4.111688 4.096614 4.773570 5.600232 5.906863 5.990723 3.825556 2.798017 4.461485 3.011659 2.513026 3.763144 2.562063 6.533047 7.537920 6.625631 6.513007 4.629077 5.667300 4.784639 4.447580 3.757671 4.323286 4.588138 4.818631 0.000000 2.808040 2.327463 2.620895 3.408238 3.202100 3.081081 3.332075 4.047459 4.822942 4.643577 3.845369 4.397189 5.157719 4.270951 4.966749 2.314968 2.981902 3.939057 3.552245 3.659846 3.804291 2.714955 2.357978 3.717339 2.876489 3.073440 3.912298 2.331407 4.851995 5.666198 5.206871 5.073801 3.301043 4.086103 4.013365 2.857459 1.229119 2.031122 2.017086 3.420726 2.626790 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8465,1.6594,.0762;1.9967,.2816,.5512;2.7041,-.7685,-.1885;2.3414,2.14,-.9166;3.2854,-.6439,-1.2411;2.6045,-1.9317,.4657;1.0552,2.3469,.9107;3.195,-3.0646,-.1559;4.275,-2.9147,-.2933;3.0142,-3.9104,.5152;2.7327,-3.2537,-1.1352;.8246,3.7117,.5888;1.766,4.2788,.6108;.3739,3.8062,-.409;.1376,4.0935,1.3509;-2.1231,-.6128,-.2114;-2.1228,-1.6614,.8618;-2.9807,-1.4661,1.5219;-3.3746,-.7672,-1.0241;-3.287,-.0737,-1.8684;-3.3307,-1.7795,-1.4492;-2.0433,.7375,.4315;-1.0762,.7823,.9449;-2.8274,.794,1.2027;-.8625,-1.7651,1.7014;-.6708,-.8532,2.2846;-1.0047,-2.5839,2.421;.0238,-1.9907,1.0956;-4.6945,-.5496,-.3019;-5.5047,-.6833,-1.0324;-4.8654,-1.2697,.5098;-4.7881,.4668,.1065;-2.1483,1.9197,-.5126;-3.1218,1.9765,-1.0199;-2.0341,2.8394,.0777;-1.3576,1.8984,-1.2742;-.8686,-.85,-1.2232;-.8109,-2.057,-1.4495;-1.068,-.2026,-2.2446;-2.3067,-2.6169,.3521;1.5555,.0203,1.5129;.1439,-.4517,-.6515; 0.5015228 0.2973809 0.2160492 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 379 379 379 379 379 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 379 379 379 379 379 MxSgAt= 42 MxSgA2= 42. 1 0.7581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H B H H H H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 1 1 -0.04025 0.31744 -0.04179 0.03422 0.03489 0.00204 0.00443 -0.00184 0.00105 0.00002 0.00119 -0.00155 0.00105 0.00111 0.00003 0.00038 0.00001 -0.00000 0.00095 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00015 0.00000 -0.00001 0.00001 0.00032 0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00710 0.00010 -0.00004 0.00000 -0.01030 0.00487 -45.24890 356.86186 -46.98497 -20.74147 -21.15159 -1.23399 -2.68466 -2.06793 4.69418 0.08057 5.32640 -1.74657 4.70921 4.96853 0.15502 0.12268 0.01508 -0.02185 1.07065 0.05611 0.02085 0.02955 0.00948 -0.03390 -0.17103 0.02080 -0.02775 0.04697 0.35772 0.05258 -0.02385 -0.02083 -0.03002 0.00055 -0.00229 -0.02034 10.19064 0.45364 -0.19399 0.00242 -46.03935 21.77212 -16.14593 127.33718 -16.76540 -7.40107 -7.54741 -0.44032 -0.95795 -0.73789 1.67500 0.02875 1.90059 -0.62322 1.68036 1.77290 0.05532 0.04378 0.00538 -0.00779 0.38203 0.02002 0.00744 0.01055 0.00338 -0.01210 -0.06103 0.00742 -0.00990 0.01676 0.12764 0.01876 -0.00851 -0.00743 -0.01071 0.00020 -0.00082 -0.00726 3.63627 0.16187 -0.06922 0.00086 -16.42798 7.76883 -15.09341 119.03630 -15.67250 -6.91861 -7.05541 -0.41162 -0.89551 -0.68979 1.56581 0.02688 1.77670 -0.58259 1.57082 1.65732 0.05171 0.04092 0.00503 -0.00729 0.35713 0.01872 0.00696 0.00986 0.00316 -0.01131 -0.05705 0.00694 -0.00926 0.01567 0.11932 0.01754 -0.00795 -0.00695 -0.01001 0.00018 -0.00076 -0.00678 3.39923 0.15132 -0.06471 0.00081 -15.35707 7.26240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.047607 0.567735 -0.028944 0.324033 0.064711 0.043673 0.096106 -0.000902 0.001359 -0.000967 -0.001735 -0.000239 -0.001962 -0.001670 -0.001499 0.004469 0.001624 0.001053 0.002038 0.001155 0.001068 0.002442 0.003922 0.001444 0.001273 0.001475 0.000500 0.001382 0.001153 0.000565 0.000671 0.000740 0.001663 0.001022 0.001116 0.001909 0.010669 0.000957 0.001496 0.001020 -0.014708 0.015384 0.037982 -0.342784 0.016810 -0.208784 -0.036710 -0.007224 -0.047355 0.002899 0.000698 0.002485 0.002938 0.002668 0.003700 0.003188 0.002324 -0.002185 -0.000787 -0.000571 -0.001056 -0.000680 -0.000528 -0.001131 -0.002183 -0.000766 -0.000590 -0.001414 -0.000149 0.000365 -0.000585 -0.000311 -0.000338 -0.000341 -0.000417 -0.000329 -0.000058 -0.000382 -0.008634 0.000636 -0.002064 -0.000245 -0.049344 -0.008475 0.009625 -0.224951 0.012134 -0.115249 -0.028001 -0.036448 -0.048752 -0.001997 -0.002057 -0.001518 -0.001203 -0.002429 -0.001737 -0.001519 -0.000825 -0.002284 -0.000837 -0.000482 -0.000981 -0.000475 -0.000541 -0.001311 -0.001739 -0.000679 -0.000683 -0.000062 -0.000351 -0.001747 -0.000568 -0.000254 -0.000333 -0.000399 -0.001246 -0.000693 -0.001057 -0.001527 -0.002035 -0.001593 0.000568 -0.000776 0.064052 -0.006909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.017655 0.342308 -0.030428 -0.000924 0.225348 0.059975 -0.009169 -0.001327 -0.003014 -0.001863 -0.001934 -0.002546 0.001087 -0.002080 -0.001143 0.000457 0.001019 0.000436 -0.000051 -0.000213 0.000474 -0.000802 -0.001231 -0.000383 0.001635 0.001103 0.001012 0.003347 -0.000131 0.000003 0.000130 -0.000158 -0.001323 -0.000728 -0.001363 -0.001927 0.005535 0.001959 0.000416 0.001013 0.016792 0.006539 -0.020281 0.476328 -0.039284 0.212467 0.217233 0.054371 0.046311 0.001267 -0.000246 0.000303 -0.000544 0.001071 -0.000215 0.000031 -0.000496 -0.000117 -0.000553 -0.000474 0.000685 0.000699 0.000485 -0.000628 -0.002022 -0.000582 -0.001317 -0.002194 -0.000819 -0.001440 -0.000119 0.000149 -0.000078 -0.000021 0.000269 0.000287 -0.000150 0.001165 0.012806 0.001915 0.003003 -0.000140 -0.004104 0.008905 -0.022397 0.158089 0.005276 -0.004881 0.177884 0.036604 0.000974 0.001057 -0.000353 -0.000787 0.001260 0.000878 0.001082 -0.000018 0.001734 0.000045 -0.000222 -0.000126 -0.000010 -0.000143 0.000193 0.000409 0.000672 0.000153 -0.000848 -0.000765 -0.000633 -0.001619 0.000048 0.000006 -0.000028 0.000035 -0.000075 -0.000114 0.000116 -0.000665 0.003276 0.001616 -0.000897 -0.000125 -0.015036 0.002148 0.9078 0.2419 0.3425 -0.414 0.3878 0.8235 -0.0664 0.8894 -0.4523 -0.06 0.0093 0.0507 -8.046 1.244 6.802 -2.871 0.444 2.427 -2.684 0.415 2.269 1 C 13 -0.3511 0.9325 0.0853 -0.3538 -0.2164 0.9099 0.8669 0.2893 0.4059 -0.4572 -0.4478 0.905 -61.352 -60.088 121.44 -21.892 -21.441 43.333 -20.465 -20.043 40.508 2 C 13 0.8462 0.3044 0.4374 0.0628 0.7581 -0.6491 -0.5292 0.5767 0.6224 -0.0602 0.0098 0.0504 -8.078 1.311 6.766 -2.882 0.468 2.414 -2.694 0.437 2.257 3 C 13 -0.148 0.9145 0.3764 -0.3446 -0.4045 0.8471 0.927 -0.0043 0.375 -0.2106 -0.1993 0.41 15.242 14.425 -29.667 5.439 5.147 -10.586 5.084 4.812 -9.896 4 O 17 -0.535 0.8287 -0.1646 -0.5271 -0.1751 0.8316 0.6603 0.5316 0.5305 -0.2175 -0.2031 0.4207 15.74 14.7 -30.439 5.616 5.245 -10.862 5.25 4.903 -10.153 5 O 17 -0.3222 -0.2436 0.9148 -0.5613 0.8273 0.0226 0.7623 0.5062 0.4033 -0.0653 -0.0469 0.1123 4.728 3.395 -8.123 1.687 1.211 -2.899 1.577 1.132 -2.71 6 O 17 -0.2841 -0.2232 0.9325 -0.0119 0.9733 0.2294 0.9587 -0.0541 0.2792 -0.0631 -0.047 0.1101 4.565 3.402 -7.967 1.629 1.214 -2.843 1.523 1.135 -2.658 7 O 17 -0.5658 -0.2565 0.7836 0.7831 0.1304 0.6081 -0.2582 0.9577 0.1271 -0.0033 -1.0E-4 0.0034 -0.437 -0.019 0.456 -0.156 -0.007 0.163 -0.146 -0.006 0.152 8 C 13 0.4525 0.5136 0.7291 -0.4913 -0.5387 0.6844 0.7442 -0.6679 0.0086 -0.0025 -0.0016 0.0041 -1.312 -0.855 2.167 -0.468 -0.305 0.773 -0.438 -0.285 0.723 9 H 1 0.8633 0.426 0.2707 -0.316 0.038 0.948 -0.3935 0.9039 -0.1674 -0.0018 -0.0017 0.0034 -0.956 -0.881 1.836 -0.341 -0.314 0.655 -0.319 -0.294 0.613 10 H 1 0.9437 0.3181 0.091 -0.0017 -0.2705 0.9627 -0.3308 0.9086 0.2548 -0.0024 -0.0016 0.004 -1.301 -0.83 2.131 -0.464 -0.296 0.761 -0.434 -0.277 0.711 11 H 1 -0.5164 -0.3265 0.7916 0.699 0.3734 0.61 -0.4947 0.8683 0.0354 -0.0035 -7.0E-4 0.0042 -0.468 -0.089 0.557 -0.167 -0.032 0.199 -0.156 -0.03 0.186 12 C 13 0.7734 -0.2394 0.587 -0.6112 -0.0359 0.7907 0.1682 0.9702 0.1741 -0.0025 -0.0016 0.0041 -1.314 -0.865 2.178 -0.469 -0.308 0.777 -0.438 -0.288 0.727 13 H 1 0.9377 0.3465 -0.025 0.0217 0.0134 0.9997 -0.3467 0.938 -0.005 -0.0024 -0.0015 0.004 -1.301 -0.81 2.111 -0.464 -0.289 0.753 -0.434 -0.27 0.704 14 H 1 0.9685 0.2403 0.0644 0.0371 -0.3955 0.9177 -0.246 0.8865 0.3919 -0.0018 -0.0016 0.0034 -0.969 -0.85 1.818 -0.346 -0.303 0.649 -0.323 -0.283 0.607 15 H 1 0.047 -0.4724 0.8801 -0.052 0.8787 0.4745 0.9975 0.0681 -0.0167 -0.0023 -0.0022 0.0045 -0.089 -0.084 0.174 -0.032 -0.03 0.062 -0.03 -0.028 0.058 16 N 14 -0.3272 0.941 0.0865 0.2152 -0.0149 0.9765 0.9201 0.3381 -0.1976 -0.0012 -0.001 0.0021 -0.156 -0.128 0.284 -0.056 -0.046 0.101 -0.052 -0.043 0.095 17 C 13 -0.2174 0.9712 0.0974 0.2809 -0.0334 0.9592 0.9348 0.2359 -0.2655 -7.0E-4 -6.0E-4 0.0013 -0.363 -0.329 0.692 -0.13 -0.117 0.247 -0.121 -0.11 0.231 18 H 1 -0.2116 -0.0122 0.9773 0.0132 0.9998 0.0153 0.9773 -0.0161 0.2114 -0.0011 -0.0011 0.0022 -0.152 -0.142 0.293 -0.054 -0.051 0.105 -0.051 -0.047 0.098 19 C 13 -0.202 0.6283 0.7513 0.306 0.7692 -0.561 0.9304 -0.1166 0.3476 -8.0E-4 -7.0E-4 0.0014 -0.417 -0.352 0.77 -0.149 -0.126 0.275 -0.139 -0.117 0.257 20 H 1 -0.0316 -0.6537 0.7561 -0.3722 0.7098 0.5981 0.9276 0.2625 0.2658 -7.0E-4 -6.0E-4 0.0013 -0.388 -0.327 0.716 -0.139 -0.117 0.255 -0.13 -0.109 0.239 21 H 1 -0.0048 -0.6311 0.7757 0.2767 0.7446 0.6075 0.961 -0.2175 -0.171 -0.0016 -0.0011 0.0027 -0.22 -0.147 0.367 -0.079 -0.052 0.131 -0.073 -0.049 0.122 22 C 13 -0.0686 0.7367 -0.6727 0.3552 0.6481 0.6736 0.9323 -0.1927 -0.3062 -0.0027 -0.0022 0.0048 -1.431 -1.152 2.583 -0.51 -0.411 0.922 -0.477 -0.384 0.862 23 H 1 -0.0543 0.7201 -0.6917 0.2937 0.6736 0.6782 0.9543 -0.1664 -0.2481 -9.0E-4 -8.0E-4 0.0017 -0.472 -0.415 0.887 -0.168 -0.148 0.316 -0.157 -0.139 0.296 24 H 1 -0.3727 0.881 0.2913 0.4881 -0.0808 0.869 0.7892 0.4661 -0.3999 -0.0016 -0.0013 0.0029 -0.21 -0.18 0.39 -0.075 -0.064 0.139 -0.07 -0.06 0.13 25 C 13 -0.2642 0.9603 0.0896 0.5586 0.0767 0.8259 0.7862 0.2682 -0.5567 -0.0018 -0.0016 0.0034 -0.954 -0.862 1.817 -0.341 -0.308 0.648 -0.318 -0.288 0.606 26 H 1 -0.3165 0.8221 0.4733 0.6154 -0.2017 0.762 0.7219 0.5324 -0.4421 -9.0E-4 -8.0E-4 0.0017 -0.482 -0.451 0.933 -0.172 -0.161 0.333 -0.161 -0.15 0.311 27 H 1 -0.3462 0.6975 0.6274 0.6083 -0.3422 0.7161 0.7142 0.6296 -0.3059 -0.0028 -0.0022 0.0049 -1.469 -1.171 2.64 -0.524 -0.418 0.942 -0.49 -0.391 0.881 28 H 1 0.0163 0.7854 -0.6187 0.1023 0.6142 0.7825 0.9946 -0.076 -0.0704 -6.0E-4 -5.0E-4 0.0012 -0.084 -0.073 0.157 -0.03 -0.026 0.056 -0.028 -0.024 0.052 29 C 13 0.0257 0.9846 -0.1731 -0.1719 0.175 0.9695 0.9848 0.0049 0.1737 -3.0E-4 -3.0E-4 6.0E-4 -0.167 -0.149 0.315 -0.059 -0.053 0.113 -0.056 -0.05 0.105 30 H 1 -0.0632 0.8323 0.5507 0.1351 -0.5396 0.831 0.9888 0.1269 -0.0783 -4.0E-4 -3.0E-4 7.0E-4 -0.195 -0.175 0.37 -0.07 -0.062 0.132 -0.065 -0.058 0.123 31 H 1 -0.0528 -0.501 0.8638 0.1336 0.8537 0.5033 0.9896 -0.1419 -0.0219 -4.0E-4 -3.0E-4 8.0E-4 -0.223 -0.184 0.407 -0.08 -0.066 0.145 -0.074 -0.061 0.136 32 H 1 -0.1643 -0.1677 0.9721 0.4098 0.8848 0.2219 0.8973 -0.4348 0.0766 -0.0013 -0.001 0.0023 -0.172 -0.141 0.312 -0.061 -0.05 0.111 -0.057 -0.047 0.104 33 C 13 -0.1778 -0.0423 0.9832 0.3818 0.9178 0.1085 0.907 -0.3947 0.147 -7.0E-4 -6.0E-4 0.0014 -0.395 -0.344 0.739 -0.141 -0.123 0.264 -0.132 -0.115 0.247 34 H 1 -0.0174 -0.1372 0.9904 0.5521 0.8245 0.1239 0.8336 -0.549 -0.0614 -0.0011 -0.001 0.002 -0.571 -0.509 1.08 -0.204 -0.182 0.385 -0.191 -0.17 0.36 35 H 1 -0.2273 0.1343 0.9645 0.4955 0.8686 -0.0041 0.8383 -0.477 0.264 -0.0019 -0.0015 0.0034 -1.01 -0.789 1.799 -0.361 -0.281 0.642 -0.337 -0.263 0.6 36 H 1 -0.453 0.8013 0.3907 -0.326 -0.5568 0.764 0.8297 0.2187 0.5135 -0.0102 -0.0099 0.0201 -1.741 -1.693 3.433 -0.621 -0.604 1.225 -0.581 -0.565 1.145 37 B 11 -0.3468 -0.2335 0.9084 -0.651 0.7572 -0.0539 0.6753 0.61 0.4146 -0.0027 -0.0012 0.0039 -1.462 -0.621 2.082 -0.522 -0.221 0.743 -0.488 -0.207 0.695 38 H 1 -0.4312 0.7192 0.5448 0.4958 0.6933 -0.523 0.7539 -0.0446 0.6555 -0.003 -0.0011 0.0041 -1.596 -0.582 2.178 -0.57 -0.208 0.777 -0.533 -0.194 0.727 39 H 1 -0.3323 0.6985 0.6338 0.3611 -0.5266 0.7696 0.8713 0.4846 -0.0772 -8.0E-4 -8.0E-4 0.0016 -0.448 -0.403 0.852 -0.16 -0.144 0.304 -0.15 -0.135 0.284 40 H 1 -0.3553 0.9291 0.103 0.9314 0.3426 0.1227 -0.0787 -0.1395 0.9871 -0.0574 -0.0091 0.0665 -30.643 -4.841 35.484 -10.934 -1.727 12.661 -10.221 -1.615 11.836 41 H 1 -2.60733364e+00 1.70304951e-01 2.93821461e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 5 1 1 1 1 1 -0.021433412 0.003163574 -0.005202657 0.035798994 0.016871795 0.014480461 -0.011569225 -0.017295194 -0.009132167 0.003998230 -0.003194008 0.000959891 -0.000109175 0.004817236 0.002181301 -0.002061668 0.005822579 0.000240744 0.003328626 -0.005956535 -0.002178102 0.001698239 -0.000464783 0.000424885 -0.000077175 0.000101336 0.000048082 -0.000153641 0.000319326 0.000010501 -0.000480976 0.000471715 -0.000081177 0.000328922 0.001595300 0.000440507 0.000007236 -0.000103865 -0.000007742 0.000003404 -0.000731604 -0.000147462 0.000234222 -0.000323725 -0.000129518 -0.008078344 0.000629944 0.002724447 0.000179954 0.002297736 -0.001480525 -0.000318864 -0.000272624 0.000740578 0.000581596 0.000331120 0.003397978 0.000022462 -0.000408163 0.000347441 0.000203101 0.000258231 -0.000026573 -0.000366095 -0.002464386 -0.001391408 0.000817406 -0.001010178 -0.000469961 -0.000285802 0.000448763 0.000308101 0.000427936 -0.000791747 0.000583624 0.000246416 0.000163343 -0.000224110 -0.000112800 -0.000104987 0.000284879 -0.000680812 0.000533397 -0.000193726 0.000400850 -0.000456785 -0.000683240 -0.000310618 0.000007482 0.000107810 -0.000166386 -0.000019145 0.000212853 -0.000010527 0.000077130 0.000166401 0.000068995 0.000233335 -0.000343827 -0.000113904 0.000030578 0.000000243 0.000082607 0.000446333 0.000031591 0.000147363 -0.000580636 0.000198476 -0.002864282 0.003070292 0.003216129 -0.001525034 -0.023130217 -0.004867709 -0.004585327 0.014347322 -0.016354254 0.000020048 0.000035196 -0.000032468 -0.013096436 -0.006539720 -0.002283786 0.019803894 0.007775242 0.014123490 0.035798994 0.006301886 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7582 0.7583 0.7587 0.7587 0.7585 0.7585 0.7584 0.7583 0.7582 0.7581 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 open 1 1 1 -813.868008649549 -813.868010745138 -0.000002095589 -813.868010880083 -0.000000134944 -813.868010884717 -0.000000004634 -813.868010887697 -0.000000002981 -813.868010887919 -0.000000000222 -813.868010887980 -0.000000000060 -813.868010887982 -0.000000000002 -813.868010888 8 0.7580 8.054227751668e+02 -4.574783647065e+03 1.615208067305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145424826 LenY= 3145279985 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7580 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H B H H H H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 1 1 -0.05139 0.15690 -0.05069 0.03853 0.03574 0.00041 0.00139 -0.00184 0.00104 0.00002 0.00111 -0.00180 0.00118 0.00101 0.00002 -0.00037 0.00007 -0.00002 0.00223 0.00003 0.00002 -0.00007 0.00001 -0.00002 -0.00038 0.00005 -0.00001 -0.00001 0.00071 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.01589 0.00019 0.00030 0.00000 -0.01186 0.00735 -57.76981 176.38118 -56.98577 -23.35450 -21.66807 -0.25130 -0.84032 -2.06566 4.64377 0.08374 4.96881 -2.02135 5.25677 4.51898 0.06925 -0.11874 0.07842 -0.07498 2.50248 0.13589 0.06985 -0.07699 0.04874 -0.07651 -0.42677 0.20177 -0.05898 -0.02928 0.79861 0.06613 -0.04465 -0.04245 -0.00131 0.09779 0.00765 -0.01228 22.79026 0.87138 1.34573 0.00739 -52.99337 32.84186 -20.61371 62.93719 -20.33394 -8.33347 -7.73171 -0.08967 -0.29985 -0.73708 1.65701 0.02988 1.77300 -0.72127 1.87574 1.61248 0.02471 -0.04237 0.02798 -0.02675 0.89295 0.04849 0.02493 -0.02747 0.01739 -0.02730 -0.15228 0.07200 -0.02104 -0.01045 0.28496 0.02360 -0.01593 -0.01515 -0.00047 0.03490 0.00273 -0.00438 8.13213 0.31093 0.48019 0.00264 -18.90935 11.71879 -19.26994 58.83443 -19.00841 -7.79022 -7.22769 -0.08382 -0.28030 -0.68903 1.54900 0.02793 1.65742 -0.67425 1.75347 1.50737 0.02310 -0.03961 0.02616 -0.02501 0.83474 0.04533 0.02330 -0.02568 0.01626 -0.02552 -0.14235 0.06730 -0.01967 -0.00977 0.26639 0.02206 -0.01489 -0.01416 -0.00044 0.03262 0.00255 -0.00410 7.60201 0.29066 0.44889 0.00246 -17.67668 10.95486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.026613 0.546338 -0.018547 0.220030 0.227902 0.066273 0.049970 -0.000236 -0.000090 -0.001460 -0.002242 -0.000589 -0.001865 -0.000763 -0.000641 0.005650 0.001848 0.001268 0.003193 0.001495 0.001304 0.003248 0.006536 0.002007 0.000965 0.001836 0.000203 0.000274 0.001716 0.000716 0.000800 0.000938 0.002015 0.001220 0.001416 0.001758 0.018055 -0.000303 0.000133 0.000928 -0.002875 0.016061 0.026356 -0.375635 0.012978 -0.195529 -0.181047 -0.040207 -0.030220 0.002592 0.002110 0.003134 0.003199 0.002638 0.003855 0.002298 0.002010 -0.002568 -0.000815 -0.000706 -0.001615 -0.000927 -0.000493 -0.001569 -0.003341 -0.001081 -0.000100 -0.002150 0.000129 0.002654 -0.000937 -0.000397 -0.000408 -0.000431 -0.000523 -0.000438 -0.000133 -0.000395 -0.013395 0.002891 -0.002057 0.000022 -0.048714 -0.011369 0.000256 -0.170703 0.005569 -0.024501 -0.046855 -0.026067 -0.019750 -0.002355 -0.002020 -0.001674 -0.000958 -0.002049 -0.001990 -0.001535 -0.001369 -0.003082 -0.001033 -0.000562 -0.001577 -0.000569 -0.000811 -0.001679 -0.003195 -0.000926 -0.000865 0.000314 -0.000332 -0.002928 -0.000779 -0.000320 -0.000392 -0.000506 -0.001492 -0.000782 -0.001283 -0.001364 -0.004660 -0.002588 0.001924 -0.000949 0.051589 -0.004692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.010008 0.308743 -0.018640 0.118079 0.118950 0.017600 0.038690 -0.001260 -0.002710 -0.001012 -0.000648 -0.001112 -0.000388 -0.002788 -0.001976 0.001270 0.001848 0.000789 0.000340 -0.000192 0.000927 -0.000930 -0.001938 -0.000403 0.002826 0.002192 0.001490 0.005380 -0.000036 0.000110 0.000284 -0.000113 -0.001518 -0.000781 -0.001585 -0.001859 0.015608 0.001957 0.000889 0.001561 0.022629 0.013424 -0.023846 0.541967 -0.031389 0.294359 0.261244 0.065630 0.068936 0.001278 -0.000620 0.000066 -0.000258 0.000758 -0.000412 0.000304 -0.000645 0.000458 -0.000870 -0.000717 0.000745 0.000936 0.000522 -0.000591 -0.002354 -0.000750 -0.001845 -0.003704 -0.001105 -0.001472 -0.000438 0.000172 -0.000162 -0.000058 0.000697 0.000487 0.000124 0.001811 0.024463 0.002422 0.003808 -0.000271 -0.022417 0.019687 -0.019733 0.163659 0.003334 0.074635 0.071187 0.013182 0.030540 0.000351 0.000234 -0.000364 0.001863 0.001768 0.000832 -0.000958 0.001153 0.000082 -0.000442 -0.000249 0.000105 -0.000147 0.000342 0.000704 0.001045 0.000215 -0.001626 -0.001652 -0.001166 -0.002825 0.000088 0.000037 -0.000071 0.000072 -0.000166 -0.000140 -0.000021 -0.000902 0.009800 0.002429 -0.001771 -0.000318 -0.020062 0.008047 0.8067 0.2582 0.5315 -0.5888 0.427 0.6863 0.0497 0.8666 -0.4965 -0.0455 0.0084 0.0371 -6.109 1.132 4.977 -2.18 0.404 1.776 -2.038 0.378 1.66 1 C 13 -0.3381 0.9357 0.1007 -0.4016 -0.2402 0.8837 0.8511 0.2583 0.457 -0.4696 -0.4615 0.9311 -63.013 -61.929 124.942 -22.484 -22.098 44.582 -21.019 -20.657 41.676 2 C 13 0.8246 0.2421 0.5113 0.1245 0.804 -0.5815 -0.5518 0.5432 0.6328 -0.0435 0.0077 0.0358 -5.835 1.031 4.804 -2.082 0.368 1.714 -1.946 0.344 1.602 3 C 13 -0.4096 0.8702 0.2738 -0.4131 -0.4446 0.7948 0.8134 0.2124 0.5416 -0.2276 -0.2192 0.4469 16.471 15.864 -32.335 5.877 5.661 -11.538 5.494 5.292 -10.786 4 O 17 -0.2257 0.9722 -0.0616 -0.5034 -0.0623 0.8618 0.834 0.2255 0.5035 -0.2132 -0.2046 0.4178 15.425 14.805 -30.23 5.504 5.283 -10.787 5.145 4.938 -10.084 5 O 17 -0.4278 -0.1983 0.8819 -0.2225 0.9687 0.1099 0.8761 0.1492 0.4585 -0.0609 -0.0428 0.1036 4.404 3.094 -7.498 1.572 1.104 -2.675 1.469 1.032 -2.501 6 O 17 -0.4185 -0.2972 0.8582 -0.4338 0.8956 0.0987 0.798 0.331 0.5037 -0.0639 -0.0456 0.1095 4.626 3.299 -7.926 1.651 1.177 -2.828 1.543 1.1 -2.644 7 O 17 -0.4602 -0.156 0.874 0.8097 0.33 0.4852 -0.3641 0.931 -0.0256 -0.0031 0.0 0.0031 -0.415 0.002 0.413 -0.148 0.001 0.147 -0.138 0.001 0.138 8 C 13 0.5625 0.2994 0.7707 -0.6072 -0.4831 0.6308 -0.5612 0.8228 0.09 -0.0024 -0.0016 0.004 -1.271 -0.855 2.125 -0.453 -0.305 0.758 -0.424 -0.285 0.709 9 H 1 0.2805 0.1302 0.951 0.9377 0.1747 -0.3005 -0.2053 0.976 -0.0731 -0.0017 -0.0017 0.0034 -0.91 -0.891 1.8 -0.325 -0.318 0.642 -0.303 -0.297 0.6 10 H 1 0.9937 0.0988 0.0533 -0.0144 -0.359 0.9332 -0.1113 0.9281 0.3553 -0.0023 -0.0017 0.004 -1.238 -0.891 2.129 -0.442 -0.318 0.76 -0.413 -0.297 0.71 11 H 1 -0.4043 -0.3392 0.8494 0.8904 0.0664 0.4503 -0.2091 0.9384 0.2752 -0.0031 -3.0E-4 0.0034 -0.418 -0.039 0.457 -0.149 -0.014 0.163 -0.139 -0.013 0.152 12 C 13 0.5973 -0.0696 0.799 0.7985 0.145 -0.5843 -0.0751 0.987 0.1422 -0.0024 -0.0016 0.004 -1.265 -0.872 2.137 -0.451 -0.311 0.762 -0.422 -0.291 0.713 13 H 1 0.8055 0.5252 0.2743 -0.3232 0.0015 0.9463 -0.4966 0.851 -0.171 -0.0025 -0.0016 0.0041 -1.322 -0.875 2.197 -0.472 -0.312 0.784 -0.441 -0.292 0.733 14 H 1 0.5111 0.0051 0.8595 0.7292 0.5267 -0.4368 -0.455 0.85 0.2655 -0.0017 -0.0017 0.0034 -0.931 -0.897 1.829 -0.332 -0.32 0.653 -0.311 -0.299 0.61 15 H 1 -0.046 -0.0426 0.998 -0.1511 0.9879 0.0352 0.9874 0.1492 0.0519 -0.0031 -0.0028 0.0059 -0.12 -0.106 0.226 -0.043 -0.038 0.081 -0.04 -0.036 0.075 16 N 14 -0.457 0.8894 -0.0066 0.2048 0.1124 0.9723 0.8656 0.443 -0.2335 -0.0018 -0.0013 0.003 -0.236 -0.17 0.406 -0.084 -0.061 0.145 -0.079 -0.057 0.136 17 C 13 -0.3333 0.9428 -0.0094 0.2867 0.1109 0.9516 0.8982 0.3145 -0.3072 -0.001 -8.0E-4 0.0018 -0.524 -0.431 0.955 -0.187 -0.154 0.341 -0.175 -0.144 0.319 18 H 1 -0.0911 -0.5304 0.8428 -0.14 0.8448 0.5165 0.986 0.0709 0.1512 -0.0017 -0.0016 0.0033 -0.231 -0.216 0.447 -0.083 -0.077 0.16 -0.077 -0.072 0.149 19 C 13 -0.1837 0.7434 0.6431 -0.3213 -0.6638 0.6754 0.929 -0.0825 0.3608 -0.001 -9.0E-4 0.0019 -0.537 -0.464 1.001 -0.192 -0.166 0.357 -0.179 -0.155 0.334 20 H 1 0.0692 -0.616 0.7847 -0.444 0.6854 0.5772 0.8934 0.3883 0.2261 -0.001 -8.0E-4 0.0018 -0.551 -0.43 0.981 -0.197 -0.153 0.35 -0.184 -0.143 0.327 21 H 1 -0.0416 -0.7015 0.7114 0.2358 0.6851 0.6893 0.9709 -0.1964 -0.1369 -0.0023 -0.0012 0.0035 -0.314 -0.159 0.472 -0.112 -0.057 0.169 -0.105 -0.053 0.158 22 C 13 0.0291 -0.7018 0.7118 0.2979 0.6858 0.664 0.9541 -0.1928 -0.229 -0.0043 -0.0032 0.0075 -2.306 -1.692 3.998 -0.823 -0.604 1.426 -0.769 -0.564 1.333 23 H 1 -0.0594 0.7493 -0.6596 0.2644 0.649 0.7134 0.9626 -0.132 -0.2367 -0.0012 -0.001 0.0022 -0.661 -0.538 1.199 -0.236 -0.192 0.428 -0.22 -0.179 0.4 24 H 1 -0.5866 0.7984 0.1361 0.4147 0.1518 0.8972 0.6956 0.5827 -0.4201 -0.0025 -0.002 0.0044 -0.329 -0.267 0.597 -0.117 -0.095 0.213 -0.11 -0.089 0.199 25 C 13 -0.393 0.9194 0.0183 0.5524 0.2201 0.804 0.7352 0.3261 -0.5943 -0.0031 -0.0027 0.0058 -1.665 -1.431 3.096 -0.594 -0.511 1.105 -0.555 -0.477 1.033 26 H 1 -0.4988 0.7878 0.3615 0.606 0.0187 0.7953 0.6197 0.6157 -0.4867 -0.0013 -0.0012 0.0026 -0.72 -0.641 1.361 -0.257 -0.229 0.486 -0.24 -0.214 0.454 27 H 1 -0.4935 0.6114 0.6185 0.639 -0.2275 0.7348 0.59 0.7579 -0.2784 -0.0045 -0.0033 0.0079 -2.426 -1.779 4.205 -0.866 -0.635 1.5 -0.809 -0.593 1.402 28 H 1 -0.0722 0.8536 -0.5158 0.1534 0.5205 0.8399 0.9855 -0.0185 -0.1685 -0.001 -8.0E-4 0.0018 -0.132 -0.108 0.24 -0.047 -0.039 0.086 -0.044 -0.036 0.08 29 C 13 -0.0493 0.957 -0.2859 -0.1816 0.2729 0.9447 0.9821 0.0985 0.1603 -4.0E-4 -3.0E-4 8.0E-4 -0.22 -0.183 0.403 -0.079 -0.065 0.144 -0.074 -0.061 0.134 30 H 1 -0.1443 0.8953 0.4215 0.2127 -0.3879 0.8968 0.9664 0.2191 -0.1345 -5.0E-4 -4.0E-4 9.0E-4 -0.26 -0.213 0.473 -0.093 -0.076 0.169 -0.087 -0.071 0.158 31 H 1 -0.0065 -0.5234 0.8521 0.0939 0.848 0.5216 0.9956 -0.0834 -0.0436 -6.0E-4 -4.0E-4 9.0E-4 -0.294 -0.213 0.507 -0.105 -0.076 0.181 -0.098 -0.071 0.169 32 H 1 -0.2719 -0.2279 0.9349 0.3493 0.8819 0.3166 0.8967 -0.4127 0.1602 -0.0017 -0.0012 0.0028 -0.222 -0.159 0.381 -0.079 -0.057 0.136 -0.074 -0.053 0.127 33 C 13 -0.2899 -0.2057 0.9347 0.2919 0.9111 0.2911 0.9114 -0.3573 0.2041 -9.0E-4 -7.0E-4 0.0016 -0.482 -0.391 0.873 -0.172 -0.139 0.311 -0.161 -0.13 0.291 34 H 1 -0.1627 -0.2034 0.9655 0.5043 0.8239 0.2586 0.8481 -0.529 0.0315 -0.0013 -0.0011 0.0024 -0.693 -0.592 1.286 -0.247 -0.211 0.459 -0.231 -0.198 0.429 35 H 1 -0.396 0.0506 0.9168 0.4364 0.8889 0.1395 0.8079 -0.4554 0.3741 -0.0022 -0.0014 0.0036 -1.172 -0.773 1.945 -0.418 -0.276 0.694 -0.391 -0.258 0.649 36 H 1 -0.5859 0.2156 0.7812 -0.1452 0.9204 -0.363 0.7973 0.3261 0.508 -0.0203 -0.0197 0.04 -3.476 -3.377 6.853 -1.24 -1.205 2.445 -1.16 -1.126 2.286 37 B 11 -0.4459 -0.1751 0.8778 0.7699 -0.5752 0.2763 0.4565 0.7991 0.3913 -0.0043 -9.0E-4 0.0052 -2.296 -0.478 2.774 -0.819 -0.171 0.99 -0.766 -0.159 0.925 38 H 1 -0.5721 0.6297 0.5256 0.5657 0.7669 -0.303 0.5939 -0.124 0.7949 -0.0043 -7.0E-4 0.005 -2.317 -0.374 2.692 -0.827 -0.134 0.96 -0.773 -0.125 0.898 39 H 1 -0.4998 0.7534 0.4273 0.3538 -0.2727 0.8947 0.7906 0.5983 -0.1303 -0.0012 -0.001 0.0022 -0.637 -0.512 1.149 -0.227 -0.183 0.41 -0.212 -0.171 0.383 40 H 1 -0.3367 0.9361 0.1015 0.8662 0.2656 0.4232 -0.3692 -0.2305 0.9003 -0.059 -0.0069 0.0659 -31.495 -3.675 35.17 -11.238 -1.311 12.55 -10.506 -1.226 11.731 41 H 1 PT66339.100S 2026-01-21T16:18:30.000 -19.31344 -19.31171 -19.25812 -19.25639 -14.51645 -10.44186 -10.44107 -10.35670 -10.35502 -10.35387 -10.33912 -10.33823 -10.33767 -10.29926 -10.29667 -10.29475 -6.80786 -1.21660 -1.21190 -1.12382 -1.11732 -1.06370 -0.90422 -0.87138 -0.86734 -0.84164 -0.82163 -0.79332 -0.74537 -0.72671 -0.69009 -0.67484 -0.65449 -0.62856 -0.62060 -0.60810 -0.59592 -0.58849 -0.58276 -0.57450 -0.56874 -0.55781 -0.54872 -0.53284 -0.52414 -0.51627 -0.50854 -0.50677 -0.50153 -0.48901 -0.48017 -0.47477 -0.46774 -0.46174 -0.45438 -0.45045 -0.44810 -0.43922 -0.43168 -0.42223 -0.40377 -0.40238 -0.39759 -0.38889 -0.38014 -0.37150 -0.36570 -0.33216 0.06656 0.12502 0.14089 0.14331 0.14783 0.15561 0.15849 0.17338 0.17657 0.18440 0.18650 0.19321 0.19699 0.20184 0.20952 0.21238 0.21449 0.21861 0.22217 0.22710 0.23010 0.23540 0.24306 0.24691 0.25361 0.25626 0.26080 0.26323 0.27930 0.28245 0.29467 0.30481 0.30860 0.31734 0.32246 0.32671 0.33993 0.34471 0.36154 0.38460 0.41350 0.43896 0.44247 0.45548 0.47786 0.48401 0.49126 0.49399 0.51008 0.52013 0.52723 0.53451 0.53773 0.54441 0.54803 0.56966 0.57151 0.57886 0.58816 0.59820 0.61927 0.64093 0.65316 0.66264 0.66977 0.67179 0.68053 0.68642 0.69618 0.70626 0.71466 0.72339 0.72389 0.72962 0.73427 0.73545 0.73613 0.74088 0.74433 0.74947 0.75119 0.75718 0.75991 0.76701 0.77005 0.77244 0.77623 0.77926 0.78786 0.79361 0.80087 0.80186 0.81005 0.81505 0.82118 0.82291 0.82519 0.83312 0.83808 0.85033 0.85851 0.86190 0.87599 0.89213 0.90923 0.93306 0.94787 0.96161 0.97431 1.00612 1.01937 1.03421 1.03920 1.07559 1.08178 1.10311 1.11502 1.12696 1.13287 1.14707 1.16739 1.17165 1.17627 1.20000 1.22005 1.22547 1.23551 1.26601 1.28529 1.29370 1.30566 1.31940 1.32646 1.33956 1.35571 1.36606 1.38755 1.40180 1.41333 1.42967 1.43846 1.44381 1.47241 1.48152 1.49846 1.51406 1.53053 1.55825 1.59459 1.59617 1.59771 1.60517 1.61041 1.62179 1.62998 1.63737 1.65612 1.66184 1.66795 1.68302 1.69081 1.70022 1.74873 1.76901 1.77748 1.77929 1.79632 1.80682 1.81871 1.82627 1.83568 1.84232 1.84817 1.85100 1.85630 1.85973 1.86418 1.87027 1.87177 1.88334 1.89219 1.89481 1.89839 1.90110 1.92498 1.92876 1.93328 1.93673 1.93952 1.94328 1.95632 1.96560 1.97697 1.98229 1.99208 1.99849 2.01132 2.02131 2.02392 2.03609 2.04378 2.05186 2.06256 2.06864 2.07876 2.09214 2.10077 2.10628 2.12681 2.13294 2.15646 2.16255 2.18783 2.22764 2.23741 2.24083 2.25011 2.26144 2.28390 2.29316 2.29772 2.30768 2.36234 2.36686 2.38547 2.39444 2.39963 2.40649 2.41496 2.44560 2.46119 2.47466 2.47726 2.48306 2.51180 2.52942 2.53632 2.57025 2.58838 2.59782 2.61977 2.63100 2.64652 2.66252 2.66854 2.67307 2.69035 2.70842 2.71172 2.74006 2.74633 2.75089 2.76017 2.76779 2.77382 2.77597 2.78038 2.82000 2.82448 2.85301 2.88992 2.89623 2.93600 2.93839 2.96884 2.97366 2.98130 2.98383 3.01441 3.01550 3.03736 3.04738 3.05697 3.06082 3.06441 3.07161 3.07711 3.11686 3.12260 3.13820 3.14624 3.16638 3.21350 3.24400 3.27290 3.28392 3.28587 3.31229 3.31699 3.49829 3.54662 3.66903 3.71085 3.77522 3.80356 -19.31278 -19.31110 -19.25543 -19.25387 -14.51645 -10.44295 -10.44214 -10.35505 -10.35390 -10.34667 -10.33912 -10.33820 -10.33767 -10.29925 -10.29667 -10.29475 -6.80728 -1.21419 -1.21009 -1.11947 -1.11285 -1.06362 -0.88308 -0.87133 -0.86729 -0.84054 -0.82159 -0.78336 -0.74531 -0.72666 -0.68666 -0.67435 -0.65337 -0.62768 -0.61807 -0.60034 -0.58963 -0.58579 -0.57985 -0.57419 -0.56582 -0.55325 -0.54858 -0.53189 -0.52080 -0.51102 -0.50545 -0.50471 -0.49396 -0.48335 -0.47850 -0.47450 -0.46755 -0.46141 -0.45373 -0.44947 -0.44701 -0.43906 -0.43155 -0.42142 -0.39903 -0.39311 -0.39049 -0.38376 -0.36726 -0.36644 -0.36145 -0.07248 0.07969 0.12530 0.14442 0.14481 0.15277 0.15764 0.16977 0.17547 0.17899 0.18468 0.18691 0.19391 0.19912 0.20242 0.21058 0.21335 0.21456 0.21917 0.22282 0.22820 0.23314 0.23754 0.24377 0.24716 0.25441 0.25694 0.26226 0.26395 0.28095 0.28320 0.29513 0.30514 0.31056 0.31879 0.32350 0.32750 0.34348 0.34710 0.36238 0.38546 0.42156 0.44083 0.45293 0.45689 0.47907 0.48501 0.49182 0.49473 0.51500 0.52151 0.52849 0.53474 0.53818 0.54855 0.55036 0.57173 0.57235 0.57935 0.58916 0.59861 0.61942 0.64123 0.65323 0.66336 0.67123 0.67361 0.68368 0.68855 0.69689 0.70912 0.71560 0.72414 0.72557 0.73047 0.73493 0.73625 0.73699 0.74133 0.74507 0.74995 0.75302 0.75866 0.76074 0.76840 0.77091 0.77303 0.77683 0.78114 0.79030 0.79419 0.80216 0.80314 0.81285 0.81583 0.82287 0.82412 0.82652 0.83500 0.83915 0.85103 0.85895 0.86404 0.87722 0.89442 0.91261 0.93591 0.94965 0.96257 0.97533 1.00671 1.02045 1.03555 1.04196 1.07663 1.08232 1.10656 1.11752 1.13080 1.13493 1.15274 1.17050 1.17375 1.17884 1.20101 1.22123 1.22844 1.23678 1.26769 1.28708 1.29474 1.30850 1.32345 1.32809 1.34093 1.36243 1.37575 1.39140 1.40615 1.41714 1.43275 1.44072 1.44859 1.47324 1.48238 1.49921 1.51538 1.53286 1.55888 1.59516 1.59642 1.59819 1.60593 1.61138 1.62230 1.63048 1.63785 1.65650 1.66174 1.66842 1.68359 1.69162 1.70156 1.74972 1.77198 1.77894 1.78179 1.79727 1.80755 1.81932 1.82652 1.83716 1.84423 1.85074 1.85382 1.85696 1.86034 1.86484 1.87070 1.87373 1.88693 1.89433 1.89568 1.90105 1.90217 1.92589 1.92934 1.93457 1.93705 1.93978 1.94441 1.95913 1.97557 1.97825 1.98277 1.99268 2.00087 2.01154 2.02269 2.02416 2.03642 2.04451 2.05396 2.06203 2.06881 2.07952 2.09229 2.10147 2.10649 2.12721 2.13372 2.15839 2.16458 2.18862 2.22842 2.23891 2.24372 2.27281 2.27932 2.29160 2.29672 2.30525 2.31593 2.36278 2.36783 2.38821 2.39469 2.40294 2.40744 2.41640 2.44593 2.46486 2.47562 2.47787 2.48314 2.51186 2.52949 2.53640 2.57059 2.58852 2.60050 2.62274 2.63248 2.64879 2.66446 2.66890 2.67829 2.69104 2.71617 2.71919 2.74048 2.74704 2.75158 2.76462 2.77246 2.77455 2.77987 2.78524 2.82018 2.82486 2.86438 2.89103 2.89743 2.93651 2.93850 2.97129 2.97597 2.98246 2.98561 3.01452 3.01820 3.03771 3.04744 3.05823 3.06212 3.06666 3.07219 3.07761 3.11812 3.12297 3.13840 3.14824 3.16693 3.21358 3.24576 3.27308 3.28591 3.28887 3.31799 3.31985 3.49977 3.54846 3.67022 3.71256 3.77716 3.80625 2-A. -2.95305992e+00 -9.15419067e-02 2.85172687e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5059 -0.2327 7.2484 10.4370 -96.1113 -88.8018 -115.2131 -7.7030 9.3583 1.3375 3.9308 11.2402 -15.1710 -7.7030 9.3583 1.3375 -63.1360 22.9929 29.7658 23.9668 -40.9366 30.9395 -10.7709 3.6564 23.8777 13.8802 -3829.8122 -1940.3802 -669.7865 -78.8090 133.5842 -95.0774 38.0405 -10.9802 -19.0325 -944.0077 -808.9083 -489.1461 26.2300 3.1240 -6.2507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -813.8680109 0.758002 0. 0.750053 7.134E-9 8.026E-6 3.9682302,7.2794263,-11.2476565,-6.3611217,6.3849783,2.4780756 C01 [X(C11H25B1N1O4)] -2.9035778 -0.4492094 2.8685773 0.000016884 -0.000001357 -0.000035929 -0.000001862 -0.000013273 0.000019343 -0.000010120 0.000010824 -0.000034112 -0.000009143 -0.000005663 0.000021187 -0.000004459 -0.000004345 0.000020024 0.000006461 -0.000010573 0.000006763 0.000001299 0.000016414 0.000014323 -0.000002699 0.000001273 0.000000760 -0.000000311 -0.000002447 -0.000000689 -0.000001096 -0.000002400 -0.000002213 -0.000000793 -0.000001744 -0.000001232 0.000001741 -0.000014182 0.000004273 0.000001502 0.000001434 0.000003000 0.000003882 0.000000495 0.000000221 0.000002184 0.000001143 0.000000787 0.000015730 -0.000007526 -0.000016711 -0.000001070 -0.000001305 0.000006656 0.000000178 0.000000118 -0.000001277 -0.000004276 -0.000000096 -0.000004289 0.000001886 0.000015233 0.000004014 0.000000837 0.000001708 0.000001099 -0.000004477 0.000011162 0.000004180 -0.000000814 -0.000000035 -0.000001564 0.000000281 0.000001339 -0.000000321 0.000001884 0.000004298 0.000001822 -0.000001851 -0.000006909 -0.000000932 0.000000523 -0.000002028 -0.000001506 0.000000375 -0.000002644 -0.000000448 0.000002195 0.000002852 -0.000001537 -0.000000021 0.000002113 -0.000000987 -0.000001661 0.000001606 -0.000000602 0.000000572 0.000002130 0.000000562 0.000003584 -0.000013291 -0.000004007 -0.000001703 -0.000002590 0.000000506 -0.000005823 -0.000001035 -0.000001531 0.000001861 0.000002487 0.000001040 -0.000017568 0.000016948 0.000017100 0.000000993 -0.000008234 -0.000002863 -0.000002941 0.000004187 -0.000003797 -0.000000913 0.000000977 -0.000002624 0.000002175 0.000005492 -0.000001351 0.000006577 -0.000002555 -0.000007137 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1336,1.9848,.127;2.392,.6011,.5334;3.1669,-.3563,-.2623;2.5793,2.548,-.8454;3.7247,-.1384,-1.3123;3.1624,-1.5536,.3356;1.3033,2.5702,1.0004;3.8283,-2.608,-.345;4.8924,-2.3709,-.484;3.7193,-3.4961,.2858;3.3697,-2.7844,-1.3285;.9675,3.9276,.747;1.8642,4.5622,.7886;.4991,4.0355,-.2412;.2631,4.2199,1.5325;-1.6583,-.5631,-.2371;-1.5669,-1.6587,.784;-2.429,-1.5601,1.4599;-2.9045,-.7722,-1.0458;-2.879,-.0346,-1.8562;-2.7902,-1.7569,-1.5199;-1.6719,.7572,.4698;-.7047,.85,.9767;-2.4487,.7177,1.2493;-.2923,-1.7073,1.6069;-.1623,-.8125,2.2321;-.3644,-2.5678,2.2872;.601,-1.8364,.9836;-4.2281,-.6892,-.3029;-5.0348,-.8484,-1.0322;-4.3351,-1.458,.4743;-4.3925,.2967,.1551;-1.8762,1.9718,-.415;-2.8572,1.9794,-.9108;-1.824,2.8683,.2182;-1.0953,2.0464,-1.1833;-.4018,-.6568,-1.2697;-.2569,-1.8438,-1.5547;-.6613,.0218,-2.2568;-1.685,-2.6,.2302;1.9831,.2618,1.4849;.5849,-.2112,-.6879; Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 120 C1[X(C11H25BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1336,1.9848,.127;2.392,.6011,.5334;3.1669,-.3563,-.2623;2.5793,2.548,-.8454;3.7247,-.1384,-1.3123;3.1624,-1.5536,.3356;1.3033,2.5702,1.0004;3.8283,-2.608,-.345;4.8924,-2.3709,-.484;3.7193,-3.4961,.2858;3.3697,-2.7844,-1.3285;.9675,3.9276,.747;1.8642,4.5622,.7886;.4991,4.0355,-.2412;.2631,4.2199,1.5325;-1.6583,-.5631,-.2371;-1.5669,-1.6587,.784;-2.429,-1.5601,1.4599;-2.9045,-.7722,-1.0458;-2.879,-.0346,-1.8562;-2.7902,-1.7569,-1.5199;-1.6719,.7572,.4698;-.7047,.85,.9767;-2.4487,.7177,1.2493;-.2923,-1.7073,1.6069;-.1623,-.8125,2.2321;-.3644,-2.5678,2.2872;.601,-1.8364,.9836;-4.2281,-.6892,-.3029;-5.0348,-.8484,-1.0322;-4.3351,-1.458,.4743;-4.3925,.2967,.1551;-1.8762,1.9718,-.415;-2.8572,1.9794,-.9108;-1.824,2.8683,.2182;-1.0953,2.0464,-1.1833;-.4018,-.6568,-1.2697;-.2569,-1.8438,-1.5547;-.6613,.0218,-2.2568;-1.685,-2.6,.2302;1.9831,.2618,1.4849;.5849,-.2112,-.6879; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 1 1 1 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "add2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 16 17 17 17 19 19 19 22 22 22 25 25 25 29 29 29 33 33 33 37 37 37 2 4 7 3 41 42 5 6 8 12 9 10 11 13 14 15 17 19 22 37 18 25 40 20 21 29 23 24 33 26 27 28 30 31 32 34 35 36 38 39 42 1.4651 1.209 1.3398 1.4664 1.0898 2.3275 1.2088 1.3383 1.4207 1.4211 1.0991 1.0947 1.0993 1.0993 1.0989 1.0948 1.5004 1.5002 1.4977 1.6291 1.0999 1.5179 1.0985 1.0961 1.0988 1.5202 1.0958 1.1012 1.5166 1.0993 1.0993 1.097 1.099 1.0985 1.0994 1.0992 1.0988 1.098 1.2293 1.2256 1.2291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 4 1 1 1 3 3 41 2 2 5 3 1 6 6 6 9 9 10 7 7 7 13 13 14 17 17 17 19 19 22 16 16 16 18 18 25 16 16 16 20 20 21 16 16 16 23 23 24 17 17 17 26 26 27 19 19 19 30 30 31 22 22 22 34 34 35 16 16 16 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 4 7 7 3 41 42 41 42 42 5 6 6 8 12 9 10 11 10 11 11 13 14 15 14 15 15 19 22 37 22 37 37 18 25 40 25 40 40 20 21 29 21 29 29 23 24 33 24 33 33 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 42 39 42 42 126.736 109.9465 123.3169 124.0089 118.0411 92.7025 117.95 84.1278 93.3371 126.6885 109.8734 123.4317 116.6385 116.588 110.751 106.2206 110.6166 110.1391 108.9873 110.1058 110.606 110.7804 106.207 108.969 110.0946 110.1641 108.4038 108.8477 110.0214 111.7033 106.9128 110.9082 107.7575 116.3288 106.0249 109.1368 107.5974 109.6432 106.5853 105.7295 116.8852 106.3634 110.1668 110.5082 106.559 107.9955 115.5869 107.3514 108.7184 110.2794 112.4262 107.792 112.3022 107.0418 108.8237 108.2342 107.8753 113.0999 112.5076 107.256 107.2502 108.5578 112.8871 108.1108 111.5188 107.2589 108.5822 108.3001 107.0618 108.3849 107.354 111.8952 111.4178 110.513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 2 2 42 42 37 37 23 23 -1 -2 177.4354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.2393 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 4 4 7 7 7 2 4 1 1 41 41 42 42 1 1 1 3 3 3 41 41 41 2 5 3 3 3 1 1 1 19 19 19 22 22 22 37 37 37 17 17 17 22 22 22 37 37 37 17 17 17 19 19 19 37 37 37 17 17 17 19 19 19 22 22 22 16 16 16 18 18 18 40 40 40 16 16 16 20 20 20 21 21 21 16 16 16 23 23 23 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 7 7 3 3 3 3 3 3 37 37 37 37 37 37 37 37 37 6 6 8 8 8 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 37 37 37 37 37 37 37 37 37 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 3 41 42 3 41 42 12 12 5 6 5 6 5 6 16 38 39 16 38 39 16 38 39 8 8 9 10 11 13 14 15 18 25 40 18 25 40 18 25 40 20 21 29 20 21 29 20 21 29 23 24 33 23 24 33 23 24 33 38 39 42 38 39 42 38 39 42 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 -5.159 174.8721 -89.8971 174.5726 -5.3962 89.8346 179.3668 -0.8906 2.6006 -176.5009 -177.4305 3.468 91.9007 -87.2008 -88.2742 155.9442 29.4721 147.8444 32.0629 -94.4093 29.9704 -85.8112 147.7166 177.4674 -1.6692 60.4944 -179.9233 -60.4546 -62.5258 58.4126 178.0329 -63.4747 173.6683 51.5029 58.2201 -64.6369 173.1977 179.9379 57.0809 -65.0845 -173.1962 -60.2866 63.1403 66.8782 179.7878 -56.7853 -54.6211 58.2884 -178.2846 63.9225 -51.1472 -175.1748 -176.4131 68.5171 -55.5105 -57.2541 -172.3238 63.6486 43.1828 164.0509 -76.5598 -74.3341 46.534 165.9233 163.6655 -75.4664 43.9229 63.519 -178.7441 -59.6123 -58.6157 59.1213 178.2531 -176.238 -58.501 60.6308 179.176 -62.3721 61.0822 57.3634 175.8153 -60.7304 -59.8827 58.5692 -177.9765 63.8129 -177.7041 -58.7526 -176.4588 -57.9758 60.9757 -59.0138 59.4692 178.4207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00100 0.00130 0.00186 0.00223 0.00260 0.00265 0.00273 0.00310 0.00390 0.00429 0.00458 0.00674 0.00733 0.00829 0.01258 0.01644 0.02066 0.02566 0.02777 0.03323 0.03494 0.03823 0.03832 0.03856 0.03941 0.04011 0.04240 0.04316 0.04352 0.04379 0.04551 0.04599 0.04650 0.04928 0.05062 0.05257 0.05364 0.05774 0.06042 0.06631 0.07744 0.07912 0.08080 0.08125 0.08312 0.08315 0.08344 0.09247 0.09871 0.11711 0.11880 0.12149 0.12170 0.12246 0.12273 0.13148 0.13308 0.13917 0.14264 0.14380 0.14599 0.16032 0.16104 0.16408 0.17862 0.18436 0.18645 0.18849 0.18857 0.19037 0.19088 0.20355 0.20962 0.21518 0.22109 0.24293 0.24895 0.25141 0.25677 0.26589 0.27113 0.27743 0.28143 0.29581 0.30600 0.31476 0.33771 0.34057 0.34536 0.34547 0.34580 0.34597 0.34688 0.34690 0.34731 0.34766 0.34795 0.34861 0.34865 0.34874 0.34976 0.35032 0.35280 0.35386 0.35729 0.35802 0.35824 0.37052 0.37460 0.37623 0.38593 0.38897 0.38993 0.41221 0.41476 0.48721 0.49899 0.50752 0.89297 0.90652 Angle between quadratic step and forces= 79.78 degrees. 1 2 0.00109008 0.00000082 0.00000035 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.76859 2.28459 2.53181 2.77112 2.05941 4.39827 2.28435 2.52898 2.68477 2.68547 2.07694 2.06870 2.07747 2.07736 2.07660 2.06891 2.83531 2.83503 2.83019 3.07849 2.07858 2.86848 2.07578 2.07132 2.07643 2.87270 2.07085 2.08100 2.86595 2.07741 2.07735 2.07297 2.07690 2.07584 2.07754 2.07714 2.07650 2.07488 2.32306 2.31608 2.32270 2.21196 1.91893 2.15229 2.16436 2.06021 1.61796 2.05862 1.46831 1.62904 2.21113 1.91765 2.15429 2.03573 2.03484 1.93297 1.85390 1.93062 1.92229 1.90219 1.92171 1.93044 1.93348 1.85366 1.90187 1.92151 1.92273 1.89200 1.89975 1.92024 1.94959 1.86598 1.93571 1.88072 2.03032 1.85048 1.90480 1.87793 1.91364 1.86026 1.84533 2.04003 1.85639 1.92277 1.92873 1.85980 1.88488 2.01737 1.87363 1.89749 1.92474 1.96221 1.88133 1.96004 1.86823 1.89933 1.88904 1.88278 1.97396 1.96363 1.87197 1.87187 1.89469 1.97025 1.88689 1.94637 1.87202 1.89512 1.89019 1.86858 1.89167 1.87368 1.95294 1.94461 1.92882 3.09683 3.18068 -0.09004 3.05209 -1.56900 3.04687 -0.09418 1.56791 3.13054 -0.01554 0.04539 -3.08052 -3.09675 0.06053 1.60397 -1.52194 -1.54068 2.72174 0.51438 2.58037 0.55960 -1.64775 0.52308 -1.49769 2.57814 3.09739 -0.02913 1.05583 -3.14025 -1.05513 -1.09128 1.01949 3.10726 -1.10784 3.03108 0.89890 1.01613 -1.12813 3.02287 3.14051 0.99625 -1.13594 -3.02284 -1.05220 1.10201 1.16725 3.13789 -0.99109 -0.95332 1.01733 -3.11165 1.11566 -0.89269 -3.05738 -3.07899 1.19585 -0.96884 -0.99927 -3.00762 1.11088 0.75368 2.86323 -1.33622 -1.29738 0.81217 2.89591 2.85650 -1.31714 0.76660 1.10862 -3.11967 -1.04043 -1.02304 1.03186 3.11110 -3.07593 -1.02103 1.05821 3.12721 -1.08860 1.06609 1.00118 3.06856 -1.05995 -1.04515 1.02222 -3.10628 1.11375 -3.10152 -1.02543 -3.07979 -1.01187 1.06423 -1.02999 1.03793 3.11403 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00005 0.00002 -0.00001 0.00161 -0.00004 0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00012 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00003 -0.00003 0.00005 -0.00004 -0.00001 -0.00008 -0.00002 -0.00070 0.00010 -0.00083 0.00161 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00005 -0.00006 -0.00003 -0.00000 -0.00000 0.00002 -0.00003 -0.00000 0.00001 0.00001 -0.00005 -0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00006 -0.00000 0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00013 -0.00006 -0.00005 0.00001 -0.00094 0.00009 0.00057 0.00060 0.00205 0.00056 0.00058 0.00203 0.00010 0.00008 0.00023 0.00004 0.00021 0.00002 -0.00117 -0.00136 -0.00089 -0.00076 -0.00109 -0.00087 -0.00073 -0.00107 -0.00086 -0.00072 -0.00106 0.00015 -0.00003 0.00011 0.00010 0.00010 -0.00088 -0.00090 -0.00085 0.00020 0.00020 0.00019 0.00015 0.00014 0.00014 0.00020 0.00019 0.00019 -0.00018 -0.00014 -0.00011 -0.00019 -0.00015 -0.00012 -0.00013 -0.00009 -0.00006 0.00016 0.00016 0.00018 0.00015 0.00015 0.00018 0.00008 0.00008 0.00010 0.00015 0.00006 0.00015 0.00013 0.00004 0.00012 0.00022 0.00014 0.00022 0.00027 0.00026 0.00023 0.00027 0.00025 0.00023 0.00025 0.00023 0.00021 -0.00012 -0.00012 -0.00012 -0.00004 -0.00004 -0.00004 -0.00010 -0.00011 -0.00010 -0.00013 -0.00018 -0.00015 -0.00015 -0.00019 -0.00016 -0.00012 -0.00016 -0.00013 0.00003 -0.00004 0.00005 0.00002 -0.00001 0.00161 -0.00004 0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00012 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00003 -0.00003 0.00005 -0.00004 -0.00001 -0.00008 -0.00002 -0.00070 0.00010 -0.00083 0.00161 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00005 -0.00006 -0.00003 -0.00000 -0.00000 0.00002 -0.00003 -0.00000 0.00001 0.00001 -0.00005 -0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00006 -0.00000 0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00013 -0.00006 -0.00005 0.00001 -0.00094 0.00009 0.00057 0.00060 0.00205 0.00056 0.00058 0.00203 0.00010 0.00008 0.00023 0.00004 0.00021 0.00002 -0.00117 -0.00136 -0.00089 -0.00076 -0.00109 -0.00087 -0.00074 -0.00107 -0.00086 -0.00072 -0.00106 0.00015 -0.00003 0.00011 0.00010 0.00010 -0.00088 -0.00090 -0.00085 0.00020 0.00020 0.00019 0.00015 0.00014 0.00014 0.00020 0.00019 0.00019 -0.00018 -0.00014 -0.00011 -0.00019 -0.00015 -0.00012 -0.00013 -0.00009 -0.00006 0.00016 0.00016 0.00018 0.00015 0.00015 0.00018 0.00008 0.00008 0.00010 0.00015 0.00006 0.00015 0.00013 0.00004 0.00012 0.00022 0.00014 0.00022 0.00027 0.00026 0.00023 0.00027 0.00025 0.00023 0.00025 0.00023 0.00021 -0.00012 -0.00012 -0.00012 -0.00004 -0.00004 -0.00004 -0.00010 -0.00011 -0.00010 -0.00013 -0.00018 -0.00015 -0.00015 -0.00019 -0.00016 -0.00012 -0.00016 -0.00013 2.76862 2.28455 2.53185 2.77114 2.05940 4.39988 2.28431 2.52901 2.68476 2.68544 2.07694 2.06870 2.07747 2.07738 2.07660 2.06891 2.83533 2.83504 2.83021 3.07837 2.07857 2.86848 2.07578 2.07132 2.07643 2.87269 2.07085 2.08100 2.86593 2.07740 2.07735 2.07297 2.07690 2.07584 2.07755 2.07714 2.07649 2.07488 2.32312 2.31611 2.32267 2.21201 1.91889 2.15228 2.16429 2.06018 1.61727 2.05872 1.46747 1.63065 2.21113 1.91766 2.15429 2.03572 2.03483 1.93296 1.85391 1.93063 1.92228 1.90219 1.92170 1.93044 1.93350 1.85369 1.90184 1.92148 1.92274 1.89202 1.89978 1.92029 1.94953 1.86595 1.93571 1.88072 2.03034 1.85045 1.90480 1.87794 1.91365 1.86022 1.84532 2.04004 1.85645 1.92275 1.92875 1.85980 1.88489 2.01731 1.87363 1.89755 1.92474 1.96221 1.88132 1.96008 1.86822 1.89934 1.88901 1.88277 1.97398 1.96363 1.87197 1.87187 1.89469 1.97022 1.88690 1.94640 1.87199 1.89513 1.89020 1.86856 1.89167 1.87381 1.95288 1.94456 1.92882 3.09589 3.18077 -0.08947 3.05269 -1.56695 3.04743 -0.09360 1.56994 3.13064 -0.01546 0.04562 -3.08048 -3.09654 0.06055 1.60280 -1.52330 -1.54157 2.72098 0.51329 2.57950 0.55887 -1.64882 0.52222 -1.49841 2.57708 3.09754 -0.02917 1.05593 -3.14016 -1.05503 -1.09216 1.01859 3.10641 -1.10764 3.03128 0.89909 1.01628 -1.12798 3.02301 3.14071 0.99644 -1.13575 -3.02302 -1.05234 1.10189 1.16706 3.13774 -0.99121 -0.95345 1.01723 -3.11172 1.11582 -0.89253 -3.05720 -3.07884 1.19600 -0.96866 -0.99920 -3.00754 1.11098 0.75383 2.86329 -1.33607 -1.29725 0.81221 2.89603 2.85672 -1.31700 0.76682 1.10889 -3.11942 -1.04020 -1.02277 1.03211 3.11133 -3.07568 -1.02080 1.05842 3.12709 -1.08872 1.06597 1.00114 3.06851 -1.05998 -1.04526 1.02212 -3.10638 1.11361 -3.10171 -1.02558 -3.07993 -1.01206 1.06407 -1.03010 1.03777 3.11390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.004353 0.001090 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.020121e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 380 A 363 A 363 600 380 68 67 1340.3225548658 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0377611600 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.465074 0.000000 2.588458 1.466415 0.000000 1.208951 2.393078 3.020061 0.000000 3.018467 2.393704 1.208827 2.957498 0.000000 3.690837 2.296871 1.338278 4.307962 2.243840 0.000000 1.339775 2.297972 3.692181 2.244078 4.306803 4.572126 0.000000 4.918199 3.623988 2.348269 5.328732 2.654343 1.420717 5.916084 0.000000 5.191969 4.015031 2.661783 5.447675 2.652145 2.081554 6.284931 1.099070 0.000000 5.707837 4.313944 3.234716 6.253835 3.718597 2.021314 6.568691 1.094708 1.798566 0.000000 5.137284 3.985529 2.659603 5.412322 2.669781 2.080123 6.194014 1.099349 1.789626 1.798429 0.000000 2.349212 3.624959 4.920195 2.652741 5.326855 5.918685 1.421091 7.217429 7.522765 7.930718 7.424930 0.000000 2.674571 4.004232 5.195524 2.690396 5.474576 6.268495 2.080275 7.520309 7.671897 8.284333 7.792393 1.099294 0.000000 2.648112 3.997207 5.138635 2.627720 5.382639 6.218009 2.082102 7.431700 7.771868 8.207998 7.478853 1.098891 1.789231 0.000000 3.235746 4.315786 5.709247 3.716804 6.250647 6.570564 2.021542 7.928213 8.302787 8.546123 8.179049 1.094822 1.798355 1.798786 0.000000 4.582935 4.284160 4.829725 5.292184 5.505738 4.954593 4.485551 5.856277 6.800094 6.147686 5.604112 5.294363 6.303101 5.079509 5.449840 0.000000 5.234528 4.565312 5.019910 6.127206 5.891204 4.751606 5.115491 5.593169 6.621001 5.618507 5.486277 6.134449 7.104355 6.143491 6.202194 1.500380 0.000000 5.929629 5.363874 5.977388 6.875679 6.897410 5.703278 5.585753 6.596161 7.618365 6.551933 6.549700 6.493063 7.507666 6.540478 6.376639 2.113683 1.099935 0.000000 5.861662 5.694947 6.135843 6.413770 6.664697 6.270991 5.750129 7.013638 7.978901 7.284672 6.594980 6.347841 7.386561 5.945204 6.450015 1.500232 2.433746 2.669370 0.000000 5.756492 5.822142 6.260749 6.122488 6.626825 6.603733 5.695278 7.341228 8.230190 7.752865 6.847338 6.105010 7.114971 5.530350 6.281437 2.095443 3.365963 3.677785 1.096095 0.000000 6.399741 6.052382 6.247434 6.915165 6.716118 6.238359 6.467787 6.775616 7.776420 6.975553 6.247934 7.181442 8.180681 6.782772 7.373061 2.086107 2.610329 3.008023 1.098802 1.757104 0.000000 4.013275 4.067335 5.018923 4.796863 5.753322 5.359804 3.524222 6.499229 7.333793 6.869370 6.418238 4.134618 5.204205 3.995730 4.106595 1.497671 2.438444 2.631207 2.481026 2.737555 3.395590 0.000000 3.172690 3.138149 4.240257 4.121718 5.082920 4.598121 2.644205 5.852592 6.620871 6.239982 5.926497 3.510135 4.518337 3.616576 3.549947 2.092702 2.659676 3.002531 3.400139 3.678979 4.168672 1.095847 0.000000 4.884966 4.894744 5.913878 5.746245 6.738392 6.121958 4.191785 7.280350 8.150880 7.531868 7.263886 4.714480 5.795980 4.681708 4.438397 2.115360 2.577148 2.287668 2.774064 3.224155 3.729466 1.101217 1.770128 0.000000 4.659093 3.699576 4.157569 5.689352 5.207681 3.684390 4.605566 4.647654 5.629747 4.586721 4.815277 5.837760 6.680378 6.084529 5.953691 2.564272 1.517935 2.146782 3.838601 4.634870 4.002340 3.044643 2.665924 3.264813 0.000000 4.186548 3.377586 4.184926 5.317950 5.303393 3.898659 3.886825 5.078431 5.946144 5.104596 5.388983 5.094138 5.922620 5.482387 5.098545 2.897705 2.187651 2.508579 4.273804 4.969793 4.677028 2.801389 2.152630 2.921444 1.099319 0.000000 5.624301 4.551425 4.884712 6.682138 5.964821 4.156334 5.553059 4.950597 5.945782 4.641498 5.202209 6.807140 7.619051 7.123326 6.858354 3.473490 2.128920 2.441852 4.559105 5.468846 4.586509 4.008490 3.676247 4.027018 1.099284 1.767838 0.000000 4.205269 3.058073 3.213488 5.146121 4.232211 2.657107 4.462288 3.574292 4.566784 3.600661 3.729546 5.780545 6.525051 5.999127 6.090571 2.866345 2.184325 3.079668 4.188019 4.839559 4.215920 3.486648 2.986955 3.986922 1.096970 1.786068 1.779442 0.000000 6.914252 6.796339 7.402647 7.557477 8.035506 7.468233 6.551231 8.281886 9.276082 8.449067 7.947876 7.029355 8.116936 6.683745 6.902099 2.573751 3.033753 2.665158 1.520165 2.158985 2.165332 3.037017 4.052255 2.748667 4.491649 4.792919 5.016672 5.127595 0.000000 7.794702 7.727203 8.252486 8.339433 8.792694 8.340397 7.482624 9.062192 10.058281 9.240225 8.629717 7.874251 8.954665 7.423057 7.767442 3.480578 3.997715 3.675245 2.131774 2.447223 2.470149 4.017868 5.066531 3.787600 5.494919 5.864956 5.982320 6.066507 1.099048 0.000000 7.336048 7.035402 7.618158 8.099341 8.360224 7.499352 6.949400 8.284604 9.321968 8.310379 8.023293 7.562846 8.647104 7.352486 7.382510 2.910670 2.792704 2.148249 2.197244 3.094768 2.540260 3.464039 4.331114 2.982067 4.205825 4.573635 4.503887 4.976740 1.098487 1.769420 0.000000 6.741034 6.801891 7.599088 7.394380 8.260258 7.780296 6.190798 8.733239 9.681698 8.955662 8.482119 6.501117 7.598876 6.169574 6.242132 2.892937 3.493346 3.000981 2.190682 2.538824 3.096787 2.777275 3.818545 2.270063 4.789147 4.841365 5.383108 5.492955 1.099389 1.770079 1.784386 0.000000 4.046312 4.582093 5.556662 4.513211 6.052090 6.195091 3.531360 7.315785 8.042269 7.854809 7.139696 3.641738 4.706308 3.151332 3.663798 2.550486 3.835843 4.036750 2.997485 2.666091 3.994915 1.516594 2.137204 2.161121 4.486975 4.206700 5.495081 4.753456 3.553147 4.279163 4.312823 3.076209 0.000000 5.097579 5.615966 6.493534 5.466579 6.925831 7.090182 4.616395 8.127724 8.897398 8.640732 7.851260 4.601334 5.643599 3.992547 4.552553 2.890594 4.215761 4.281533 2.755324 2.224920 3.786204 2.192006 3.077522 2.534672 5.148716 4.993388 6.092492 5.487105 3.061054 3.571141 3.989752 2.514918 1.099175 0.000000 4.056042 4.797270 5.961392 4.541241 6.493863 6.665664 3.237337 7.890222 8.547088 8.440251 7.830692 3.032181 4.098419 2.640030 2.812478 3.465492 4.569487 4.638878 4.002357 3.720598 5.034608 2.131564 2.429362 2.465486 5.021092 4.512750 5.996944 5.348023 4.325198 5.068231 5.008823 3.635252 1.098834 1.769834 0.000000 3.485232 4.146935 4.978744 3.724110 5.293594 5.778827 3.285756 6.826993 7.473575 7.487123 6.579801 3.394194 4.356203 2.717770 3.734325 2.832258 4.221353 4.666025 3.352053 2.822141 4.177403 2.174218 2.499871 3.084554 4.745558 4.550583 5.819741 4.759092 4.251181 4.891011 5.052141 3.965380 1.097980 1.784075 1.780636 0.000000 3.918884 3.555166 3.720390 4.397577 4.159171 4.010599 4.298215 4.749338 5.620025 5.240660 4.330655 5.192256 6.050604 4.887441 5.663675 1.629069 2.564892 3.517972 2.515263 2.620562 2.641406 2.576487 2.721859 3.524874 3.064423 3.513407 4.037954 2.733960 3.946673 4.643027 4.376535 4.343375 3.132710 3.620379 4.082033 2.792051 0.000000 4.816771 4.165898 3.950400 5.275991 4.338240 3.917767 5.333529 4.328524 5.285815 4.682657 3.753419 6.332996 7.143349 6.071487 6.824243 2.310895 2.686924 3.726412 2.901168 3.199930 2.535015 3.586899 3.723574 4.384995 3.164759 3.925829 3.910986 2.679336 4.320963 4.908403 4.571365 4.960693 4.298832 4.668301 5.272877 3.996804 1.229313 0.000000 4.165029 4.176521 4.333156 4.344601 4.489350 4.880857 4.578559 5.543197 6.301699 6.166791 4.998541 5.189538 6.022261 4.638818 5.730393 2.327114 3.590309 4.409198 2.669968 2.254298 2.870389 2.999403 3.338128 3.996507 4.249040 4.592890 5.238530 3.942886 4.128608 4.624366 4.810992 4.451391 2.944592 3.235102 3.947154 2.332299 1.225616 2.033973 0.000000 5.967610 5.192354 5.368175 6.770769 6.140282 4.960115 6.021096 5.543200 6.620042 5.478346 5.292743 7.064856 8.012807 7.001503 7.211225 2.089899 1.098456 1.773985 2.540842 3.515622 2.234916 3.365671 3.663362 3.553743 2.152151 3.085640 2.444679 2.525168 3.225356 3.985348 2.895997 3.965728 4.621008 4.862726 5.470067 4.892212 2.769819 2.407659 3.755863 0.000000 2.198921 1.089792 2.199106 3.318569 3.319306 2.450978 2.454749 3.871579 4.389978 4.309730 4.372307 3.874832 4.358053 4.407079 4.315972 4.111688 4.096614 4.773570 5.600232 5.906863 5.990723 3.825556 2.798017 4.461485 3.011659 2.513026 3.763144 2.562063 6.533047 7.537920 6.625631 6.513007 4.629077 5.667300 4.784639 4.447580 3.757671 4.323286 4.588138 4.818631 0.000000 2.808040 2.327463 2.620895 3.408238 3.202100 3.081081 3.332075 4.047459 4.822942 4.643577 3.845369 4.397189 5.157719 4.270951 4.966749 2.314968 2.981902 3.939057 3.552245 3.659846 3.804291 2.714955 2.357978 3.717339 2.876489 3.073440 3.912298 2.331407 4.851995 5.666198 5.206871 5.073801 3.301043 4.086103 4.013365 2.857459 1.229119 2.031122 2.017086 3.420726 2.626790 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8465,1.6594,.0762;1.9967,.2816,.5512;2.7041,-.7685,-.1885;2.3414,2.14,-.9166;3.2854,-.6439,-1.2411;2.6045,-1.9317,.4657;1.0552,2.3469,.9107;3.195,-3.0646,-.1559;4.275,-2.9147,-.2933;3.0142,-3.9104,.5152;2.7327,-3.2537,-1.1352;.8246,3.7117,.5888;1.766,4.2788,.6108;.3739,3.8062,-.409;.1376,4.0935,1.3509;-2.1231,-.6128,-.2114;-2.1228,-1.6614,.8618;-2.9807,-1.4661,1.5219;-3.3746,-.7672,-1.0241;-3.287,-.0737,-1.8684;-3.3307,-1.7795,-1.4492;-2.0433,.7375,.4315;-1.0762,.7823,.9449;-2.8274,.794,1.2027;-.8625,-1.7651,1.7014;-.6708,-.8532,2.2846;-1.0047,-2.5839,2.421;.0238,-1.9907,1.0956;-4.6945,-.5496,-.3019;-5.5047,-.6833,-1.0324;-4.8654,-1.2697,.5098;-4.7881,.4668,.1065;-2.1483,1.9197,-.5126;-3.1218,1.9765,-1.0199;-2.0341,2.8394,.0777;-1.3576,1.8984,-1.2742;-.8686,-.85,-1.2232;-.8109,-2.057,-1.4495;-1.068,-.2026,-2.2446;-2.3067,-2.6169,.3521;1.5555,.0203,1.5129;.1439,-.4517,-.6515; 0.5015228 0.2973809 0.2160492 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 379 379 379 379 379 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -813.868010887987 -813.868010888 1 0.7580 8.054227752834e+02 -4.574783651744e+03 1.615208071867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145424826 LenY= 3145279985 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7580 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12706 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.99D-14 1.00D-09 XBig12= 1.18D+02 3.10D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.99D-14 1.00D-09 XBig12= 9.75D+00 4.30D-01. 126 vectors produced by pass 2 Test12= 3.99D-14 1.00D-09 XBig12= 2.43D-01 1.76D-01. 126 vectors produced by pass 3 Test12= 3.99D-14 1.00D-09 XBig12= 5.15D-03 1.37D-02. 126 vectors produced by pass 4 Test12= 3.99D-14 1.00D-09 XBig12= 8.55D-05 1.79D-03. 126 vectors produced by pass 5 Test12= 3.99D-14 1.00D-09 XBig12= 1.08D-06 1.76D-04. 113 vectors produced by pass 6 Test12= 3.99D-14 1.00D-09 XBig12= 7.89D-09 7.02D-06. 42 vectors produced by pass 7 Test12= 3.99D-14 1.00D-09 XBig12= 4.93D-11 6.90D-07. 7 vectors produced by pass 8 Test12= 3.99D-14 1.00D-09 XBig12= 3.63D-13 3.27D-08. 3 vectors produced by pass 9 Test12= 3.99D-14 1.00D-09 XBig12= 3.63D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 921 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.696 -4.718 214.192 -3.218 -1.521 182.758 156.667 -0.599 166.058 -8.898 -4.261 164.148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H B H H H H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 1 1 -0.05139 0.15690 -0.05069 0.03853 0.03574 0.00041 0.00139 -0.00184 0.00104 0.00002 0.00111 -0.00180 0.00118 0.00101 0.00002 -0.00037 0.00007 -0.00002 0.00223 0.00003 0.00002 -0.00007 0.00001 -0.00002 -0.00038 0.00005 -0.00001 -0.00001 0.00071 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.01589 0.00019 0.00030 0.00000 -0.01186 0.00735 -57.76976 176.38106 -56.98568 -23.35447 -21.66799 -0.25133 -0.84033 -2.06566 4.64378 0.08374 4.96881 -2.02135 5.25677 4.51898 0.06925 -0.11875 0.07842 -0.07498 2.50248 0.13589 0.06985 -0.07699 0.04875 -0.07651 -0.42677 0.20177 -0.05898 -0.02927 0.79861 0.06613 -0.04465 -0.04245 -0.00131 0.09779 0.00765 -0.01228 22.79033 0.87136 1.34572 0.00739 -52.99332 32.84188 -20.61369 62.93715 -20.33391 -8.33346 -7.73168 -0.08968 -0.29985 -0.73708 1.65702 0.02988 1.77300 -0.72127 1.87575 1.61248 0.02471 -0.04237 0.02798 -0.02675 0.89295 0.04849 0.02492 -0.02747 0.01739 -0.02730 -0.15228 0.07200 -0.02104 -0.01045 0.28496 0.02360 -0.01593 -0.01515 -0.00047 0.03489 0.00273 -0.00438 8.13216 0.31092 0.48019 0.00264 -18.90933 11.71880 -19.26992 58.83439 -19.00838 -7.79021 -7.22766 -0.08384 -0.28031 -0.68903 1.54900 0.02793 1.65742 -0.67425 1.75347 1.50737 0.02310 -0.03961 0.02616 -0.02501 0.83474 0.04533 0.02330 -0.02568 0.01626 -0.02552 -0.14235 0.06730 -0.01967 -0.00977 0.26639 0.02206 -0.01489 -0.01416 -0.00044 0.03262 0.00255 -0.00410 7.60204 0.29066 0.44888 0.00246 -17.67667 10.95487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.026612 0.546338 -0.018546 0.220032 0.227901 0.066274 0.049971 -0.000236 -0.000090 -0.001460 -0.002242 -0.000589 -0.001865 -0.000763 -0.000641 0.005650 0.001848 0.001268 0.003193 0.001495 0.001304 0.003248 0.006536 0.002007 0.000965 0.001836 0.000203 0.000274 0.001716 0.000716 0.000800 0.000938 0.002015 0.001220 0.001416 0.001758 0.018055 -0.000303 0.000133 0.000928 -0.002875 0.016061 0.026356 -0.375634 0.012978 -0.195530 -0.181046 -0.040207 -0.030220 0.002592 0.002110 0.003134 0.003199 0.002638 0.003855 0.002298 0.002010 -0.002568 -0.000815 -0.000706 -0.001615 -0.000927 -0.000493 -0.001569 -0.003341 -0.001081 -0.000100 -0.002150 0.000129 0.002654 -0.000937 -0.000397 -0.000408 -0.000431 -0.000523 -0.000438 -0.000133 -0.000395 -0.013395 0.002891 -0.002057 0.000022 -0.048714 -0.011369 0.000256 -0.170704 0.005569 -0.024502 -0.046855 -0.026067 -0.019751 -0.002355 -0.002020 -0.001674 -0.000958 -0.002049 -0.001990 -0.001535 -0.001369 -0.003082 -0.001033 -0.000562 -0.001577 -0.000569 -0.000811 -0.001679 -0.003195 -0.000926 -0.000865 0.000314 -0.000332 -0.002928 -0.000779 -0.000320 -0.000392 -0.000506 -0.001492 -0.000782 -0.001283 -0.001364 -0.004660 -0.002588 0.001924 -0.000949 0.051589 -0.004692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.010008 0.308744 -0.018640 0.118077 0.118951 0.017600 0.038690 -0.001260 -0.002710 -0.001012 -0.000648 -0.001112 -0.000388 -0.002788 -0.001976 0.001270 0.001848 0.000789 0.000340 -0.000192 0.000927 -0.000930 -0.001938 -0.000403 0.002826 0.002192 0.001490 0.005380 -0.000036 0.000110 0.000284 -0.000113 -0.001518 -0.000781 -0.001585 -0.001859 0.015608 0.001957 0.000889 0.001561 0.022629 0.013424 -0.023845 0.541967 -0.031389 0.294359 0.261243 0.065630 0.068936 0.001278 -0.000620 0.000066 -0.000258 0.000758 -0.000412 0.000304 -0.000645 0.000458 -0.000870 -0.000717 0.000745 0.000936 0.000522 -0.000591 -0.002354 -0.000750 -0.001845 -0.003704 -0.001105 -0.001472 -0.000438 0.000172 -0.000162 -0.000058 0.000697 0.000487 0.000124 0.001811 0.024463 0.002422 0.003808 -0.000271 -0.022417 0.019687 -0.019733 0.163659 0.003334 0.074633 0.071187 0.013182 0.030540 0.000351 0.000234 -0.000364 0.001863 0.001768 0.000832 -0.000958 0.001153 0.000082 -0.000442 -0.000249 0.000105 -0.000147 0.000342 0.000704 0.001045 0.000215 -0.001626 -0.001652 -0.001166 -0.002825 0.000088 0.000037 -0.000071 0.000072 -0.000166 -0.000140 -0.000021 -0.000902 0.009800 0.002429 -0.001771 -0.000318 -0.020062 0.008047 0.8067 0.2582 0.5315 -0.5888 0.427 0.6863 0.0497 0.8666 -0.4965 -0.0455 0.0084 0.0371 -6.109 1.132 4.977 -2.18 0.404 1.776 -2.038 0.378 1.66 1 C 13 -0.3381 0.9357 0.1007 -0.4016 -0.2402 0.8837 0.8511 0.2583 0.457 -0.4696 -0.4615 0.9311 -63.013 -61.929 124.942 -22.484 -22.098 44.582 -21.019 -20.657 41.676 2 C 13 0.8246 0.2421 0.5113 0.1245 0.804 -0.5815 -0.5518 0.5432 0.6328 -0.0435 0.0077 0.0358 -5.835 1.031 4.804 -2.082 0.368 1.714 -1.946 0.344 1.602 3 C 13 -0.4096 0.8702 0.2738 -0.4131 -0.4446 0.7948 0.8134 0.2124 0.5416 -0.2276 -0.2192 0.4469 16.471 15.864 -32.335 5.877 5.661 -11.538 5.494 5.292 -10.786 4 O 17 -0.2257 0.9722 -0.0616 -0.5034 -0.0623 0.8618 0.834 0.2255 0.5035 -0.2132 -0.2046 0.4178 15.425 14.805 -30.23 5.504 5.283 -10.787 5.145 4.938 -10.084 5 O 17 -0.4278 -0.1983 0.8819 -0.2225 0.9687 0.1099 0.8761 0.1492 0.4585 -0.0609 -0.0428 0.1036 4.404 3.094 -7.498 1.572 1.104 -2.675 1.469 1.032 -2.501 6 O 17 -0.4184 -0.2972 0.8582 -0.4338 0.8956 0.0987 0.798 0.331 0.5037 -0.0639 -0.0456 0.1095 4.626 3.299 -7.926 1.651 1.177 -2.828 1.543 1.1 -2.644 7 O 17 -0.4602 -0.156 0.874 0.8097 0.33 0.4852 -0.3641 0.931 -0.0256 -0.0031 0.0 0.0031 -0.415 0.002 0.413 -0.148 0.001 0.147 -0.138 0.001 0.138 8 C 13 0.5625 0.2994 0.7707 -0.6072 -0.4831 0.6308 -0.5612 0.8228 0.09 -0.0024 -0.0016 0.004 -1.271 -0.855 2.125 -0.453 -0.305 0.758 -0.424 -0.285 0.709 9 H 1 0.2805 0.1302 0.951 0.9377 0.1747 -0.3004 -0.2053 0.976 -0.0731 -0.0017 -0.0017 0.0034 -0.91 -0.891 1.8 -0.325 -0.318 0.642 -0.303 -0.297 0.6 10 H 1 0.9937 0.0988 0.0533 -0.0143 -0.359 0.9332 -0.1113 0.9281 0.3553 -0.0023 -0.0017 0.004 -1.238 -0.891 2.129 -0.442 -0.318 0.76 -0.413 -0.297 0.71 11 H 1 -0.4043 -0.3392 0.8494 0.8904 0.0664 0.4503 -0.2091 0.9384 0.2752 -0.0031 -3.0E-4 0.0034 -0.418 -0.039 0.457 -0.149 -0.014 0.163 -0.139 -0.013 0.152 12 C 13 0.5973 -0.0696 0.799 0.7985 0.145 -0.5843 -0.0751 0.987 0.1422 -0.0024 -0.0016 0.004 -1.265 -0.872 2.137 -0.451 -0.311 0.762 -0.422 -0.291 0.713 13 H 1 0.8055 0.5252 0.2743 -0.3232 0.0015 0.9463 -0.4966 0.851 -0.171 -0.0025 -0.0016 0.0041 -1.322 -0.875 2.197 -0.472 -0.312 0.784 -0.441 -0.292 0.733 14 H 1 0.5111 0.0051 0.8595 0.7292 0.5267 -0.4368 -0.455 0.85 0.2655 -0.0017 -0.0017 0.0034 -0.931 -0.897 1.829 -0.332 -0.32 0.653 -0.311 -0.299 0.61 15 H 1 -0.046 -0.0426 0.998 -0.1511 0.9879 0.0352 0.9874 0.1492 0.0519 -0.0031 -0.0028 0.0059 -0.12 -0.106 0.226 -0.043 -0.038 0.081 -0.04 -0.036 0.075 16 N 14 -0.457 0.8894 -0.0066 0.2048 0.1124 0.9723 0.8656 0.443 -0.2335 -0.0018 -0.0013 0.003 -0.236 -0.17 0.406 -0.084 -0.061 0.145 -0.079 -0.057 0.136 17 C 13 -0.3333 0.9428 -0.0094 0.2867 0.1109 0.9516 0.8982 0.3145 -0.3072 -0.001 -8.0E-4 0.0018 -0.524 -0.431 0.955 -0.187 -0.154 0.341 -0.175 -0.144 0.319 18 H 1 -0.0911 -0.5304 0.8429 -0.14 0.8448 0.5165 0.986 0.0709 0.1512 -0.0017 -0.0016 0.0033 -0.231 -0.216 0.447 -0.083 -0.077 0.16 -0.077 -0.072 0.149 19 C 13 -0.1837 0.7434 0.6431 -0.3213 -0.6638 0.6754 0.929 -0.0825 0.3608 -0.001 -9.0E-4 0.0019 -0.537 -0.464 1.001 -0.192 -0.166 0.357 -0.179 -0.155 0.334 20 H 1 0.0692 -0.616 0.7847 -0.444 0.6854 0.5772 0.8934 0.3883 0.2261 -0.001 -8.0E-4 0.0018 -0.551 -0.43 0.981 -0.197 -0.153 0.35 -0.184 -0.143 0.327 21 H 1 -0.0416 -0.7015 0.7114 0.2358 0.6851 0.6893 0.9709 -0.1964 -0.1369 -0.0023 -0.0012 0.0035 -0.314 -0.159 0.472 -0.112 -0.057 0.169 -0.105 -0.053 0.158 22 C 13 0.0291 -0.7018 0.7118 0.2979 0.6858 0.664 0.9541 -0.1928 -0.229 -0.0043 -0.0032 0.0075 -2.306 -1.692 3.998 -0.823 -0.604 1.426 -0.769 -0.564 1.333 23 H 1 -0.0594 0.7493 -0.6596 0.2644 0.649 0.7134 0.9626 -0.132 -0.2367 -0.0012 -0.001 0.0022 -0.661 -0.538 1.199 -0.236 -0.192 0.428 -0.22 -0.179 0.4 24 H 1 -0.5866 0.7984 0.1361 0.4147 0.1518 0.8972 0.6956 0.5827 -0.4201 -0.0025 -0.002 0.0044 -0.329 -0.267 0.597 -0.117 -0.095 0.213 -0.11 -0.089 0.199 25 C 13 -0.393 0.9194 0.0183 0.5524 0.2201 0.804 0.7352 0.3261 -0.5943 -0.0031 -0.0027 0.0058 -1.665 -1.431 3.096 -0.594 -0.511 1.105 -0.555 -0.477 1.033 26 H 1 -0.4988 0.7878 0.3615 0.606 0.0187 0.7953 0.6197 0.6157 -0.4867 -0.0013 -0.0012 0.0026 -0.72 -0.641 1.361 -0.257 -0.229 0.486 -0.24 -0.214 0.454 27 H 1 -0.4935 0.6114 0.6185 0.639 -0.2275 0.7348 0.59 0.7579 -0.2784 -0.0045 -0.0033 0.0079 -2.426 -1.779 4.205 -0.866 -0.635 1.5 -0.809 -0.593 1.402 28 H 1 -0.0722 0.8536 -0.5158 0.1534 0.5205 0.8399 0.9855 -0.0185 -0.1685 -0.001 -8.0E-4 0.0018 -0.132 -0.108 0.24 -0.047 -0.039 0.086 -0.044 -0.036 0.08 29 C 13 -0.0493 0.957 -0.2859 -0.1816 0.2729 0.9447 0.9821 0.0985 0.1603 -4.0E-4 -3.0E-4 8.0E-4 -0.22 -0.183 0.403 -0.079 -0.065 0.144 -0.074 -0.061 0.134 30 H 1 -0.1443 0.8953 0.4215 0.2127 -0.3879 0.8968 0.9664 0.2191 -0.1345 -5.0E-4 -4.0E-4 9.0E-4 -0.26 -0.213 0.473 -0.093 -0.076 0.169 -0.087 -0.071 0.158 31 H 1 -0.0065 -0.5234 0.8521 0.0939 0.848 0.5216 0.9956 -0.0834 -0.0436 -6.0E-4 -4.0E-4 9.0E-4 -0.294 -0.213 0.507 -0.105 -0.076 0.181 -0.098 -0.071 0.169 32 H 1 -0.2719 -0.2279 0.9349 0.3493 0.8819 0.3166 0.8967 -0.4127 0.1602 -0.0017 -0.0012 0.0028 -0.222 -0.159 0.381 -0.079 -0.057 0.136 -0.074 -0.053 0.127 33 C 13 -0.2899 -0.2057 0.9347 0.2919 0.9111 0.2911 0.9114 -0.3573 0.2041 -9.0E-4 -7.0E-4 0.0016 -0.482 -0.391 0.873 -0.172 -0.139 0.311 -0.161 -0.13 0.291 34 H 1 -0.1627 -0.2034 0.9655 0.5043 0.8239 0.2586 0.8481 -0.529 0.0315 -0.0013 -0.0011 0.0024 -0.693 -0.592 1.286 -0.247 -0.211 0.459 -0.231 -0.198 0.429 35 H 1 -0.396 0.0506 0.9168 0.4364 0.8889 0.1395 0.8079 -0.4554 0.3741 -0.0022 -0.0014 0.0036 -1.172 -0.773 1.945 -0.418 -0.276 0.694 -0.391 -0.258 0.649 36 H 1 -0.5859 0.2156 0.7812 -0.1452 0.9204 -0.363 0.7973 0.3261 0.508 -0.0203 -0.0197 0.04 -3.476 -3.377 6.853 -1.24 -1.205 2.445 -1.16 -1.126 2.286 37 B 11 -0.4459 -0.1751 0.8778 0.7699 -0.5752 0.2763 0.4565 0.7991 0.3913 -0.0043 -9.0E-4 0.0052 -2.296 -0.478 2.774 -0.819 -0.171 0.99 -0.766 -0.159 0.925 38 H 1 -0.5721 0.6297 0.5256 0.5657 0.7669 -0.303 0.5939 -0.124 0.7949 -0.0043 -7.0E-4 0.005 -2.317 -0.374 2.692 -0.827 -0.134 0.96 -0.773 -0.125 0.898 39 H 1 -0.4998 0.7534 0.4273 0.3538 -0.2727 0.8947 0.7906 0.5983 -0.1303 -0.0012 -0.001 0.0022 -0.637 -0.512 1.149 -0.227 -0.183 0.41 -0.212 -0.171 0.383 40 H 1 -0.3367 0.9361 0.1015 0.8662 0.2656 0.4232 -0.3692 -0.2305 0.9003 -0.059 -0.0069 0.0659 -31.495 -3.675 35.17 -11.238 -1.311 12.55 -10.506 -1.226 11.731 41 H 1 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT18442S 2026-01-21T16:31:53.000 -19.31344 -19.31171 -19.25812 -19.25639 -14.51644 -10.44186 -10.44107 -10.35670 -10.35502 -10.35387 -10.33912 -10.33823 -10.33767 -10.29926 -10.29667 -10.29475 -6.80786 -1.21660 -1.21190 -1.12382 -1.11732 -1.06370 -0.90422 -0.87138 -0.86734 -0.84164 -0.82163 -0.79332 -0.74537 -0.72671 -0.69009 -0.67484 -0.65449 -0.62856 -0.62060 -0.60810 -0.59592 -0.58849 -0.58276 -0.57450 -0.56874 -0.55781 -0.54872 -0.53284 -0.52414 -0.51627 -0.50854 -0.50677 -0.50153 -0.48901 -0.48017 -0.47477 -0.46774 -0.46174 -0.45438 -0.45045 -0.44810 -0.43922 -0.43168 -0.42223 -0.40377 -0.40238 -0.39759 -0.38889 -0.38014 -0.37150 -0.36570 -0.33216 0.06656 0.12502 0.14089 0.14331 0.14783 0.15561 0.15849 0.17338 0.17657 0.18440 0.18650 0.19321 0.19699 0.20184 0.20952 0.21238 0.21449 0.21861 0.22217 0.22710 0.23010 0.23540 0.24306 0.24691 0.25361 0.25626 0.26080 0.26323 0.27930 0.28245 0.29467 0.30481 0.30860 0.31734 0.32246 0.32671 0.33993 0.34471 0.36154 0.38460 0.41350 0.43896 0.44247 0.45548 0.47786 0.48401 0.49126 0.49399 0.51008 0.52013 0.52723 0.53451 0.53773 0.54441 0.54803 0.56966 0.57151 0.57886 0.58816 0.59820 0.61927 0.64093 0.65316 0.66264 0.66977 0.67179 0.68053 0.68642 0.69618 0.70626 0.71466 0.72339 0.72389 0.72962 0.73427 0.73545 0.73613 0.74088 0.74433 0.74947 0.75119 0.75718 0.75991 0.76701 0.77005 0.77244 0.77623 0.77926 0.78786 0.79361 0.80087 0.80186 0.81005 0.81505 0.82118 0.82291 0.82519 0.83312 0.83808 0.85033 0.85851 0.86190 0.87599 0.89213 0.90923 0.93306 0.94787 0.96161 0.97431 1.00612 1.01937 1.03421 1.03920 1.07559 1.08178 1.10311 1.11502 1.12696 1.13287 1.14707 1.16739 1.17165 1.17627 1.20000 1.22005 1.22547 1.23551 1.26601 1.28529 1.29370 1.30566 1.31940 1.32646 1.33956 1.35571 1.36606 1.38755 1.40180 1.41333 1.42967 1.43846 1.44381 1.47241 1.48152 1.49846 1.51406 1.53053 1.55825 1.59459 1.59617 1.59771 1.60517 1.61041 1.62179 1.62998 1.63737 1.65612 1.66184 1.66795 1.68302 1.69081 1.70022 1.74873 1.76901 1.77748 1.77929 1.79632 1.80682 1.81871 1.82627 1.83568 1.84232 1.84817 1.85100 1.85630 1.85973 1.86418 1.87027 1.87177 1.88334 1.89219 1.89481 1.89839 1.90110 1.92498 1.92876 1.93328 1.93673 1.93952 1.94328 1.95632 1.96560 1.97697 1.98229 1.99208 1.99849 2.01132 2.02131 2.02392 2.03609 2.04378 2.05186 2.06256 2.06864 2.07876 2.09214 2.10077 2.10628 2.12681 2.13294 2.15646 2.16255 2.18783 2.22764 2.23741 2.24083 2.25011 2.26144 2.28390 2.29316 2.29772 2.30768 2.36234 2.36686 2.38547 2.39444 2.39963 2.40649 2.41496 2.44560 2.46119 2.47466 2.47726 2.48306 2.51180 2.52942 2.53632 2.57025 2.58838 2.59782 2.61977 2.63100 2.64652 2.66252 2.66854 2.67307 2.69035 2.70842 2.71172 2.74006 2.74633 2.75089 2.76017 2.76779 2.77382 2.77597 2.78038 2.82000 2.82448 2.85301 2.88992 2.89623 2.93600 2.93839 2.96884 2.97366 2.98130 2.98383 3.01441 3.01550 3.03736 3.04738 3.05697 3.06082 3.06441 3.07161 3.07711 3.11686 3.12260 3.13820 3.14624 3.16638 3.21350 3.24400 3.27290 3.28392 3.28587 3.31229 3.31699 3.49829 3.54662 3.66903 3.71085 3.77522 3.80356 -19.31278 -19.31110 -19.25543 -19.25387 -14.51645 -10.44295 -10.44214 -10.35505 -10.35390 -10.34667 -10.33912 -10.33820 -10.33767 -10.29925 -10.29667 -10.29475 -6.80728 -1.21419 -1.21009 -1.11947 -1.11285 -1.06362 -0.88308 -0.87133 -0.86729 -0.84054 -0.82159 -0.78336 -0.74531 -0.72666 -0.68666 -0.67435 -0.65337 -0.62768 -0.61807 -0.60034 -0.58963 -0.58579 -0.57985 -0.57419 -0.56582 -0.55325 -0.54858 -0.53189 -0.52080 -0.51102 -0.50545 -0.50471 -0.49396 -0.48335 -0.47850 -0.47450 -0.46755 -0.46141 -0.45373 -0.44947 -0.44701 -0.43906 -0.43155 -0.42142 -0.39903 -0.39311 -0.39049 -0.38376 -0.36726 -0.36644 -0.36145 -0.07248 0.07969 0.12530 0.14442 0.14481 0.15277 0.15764 0.16977 0.17547 0.17899 0.18468 0.18691 0.19391 0.19912 0.20242 0.21058 0.21335 0.21456 0.21917 0.22282 0.22820 0.23314 0.23754 0.24377 0.24716 0.25441 0.25694 0.26226 0.26395 0.28095 0.28320 0.29513 0.30514 0.31056 0.31879 0.32350 0.32750 0.34348 0.34710 0.36238 0.38546 0.42156 0.44083 0.45293 0.45689 0.47907 0.48501 0.49182 0.49473 0.51500 0.52151 0.52849 0.53474 0.53818 0.54855 0.55036 0.57173 0.57235 0.57935 0.58916 0.59861 0.61942 0.64123 0.65323 0.66336 0.67123 0.67361 0.68368 0.68855 0.69689 0.70912 0.71560 0.72414 0.72557 0.73047 0.73493 0.73625 0.73699 0.74133 0.74507 0.74995 0.75302 0.75866 0.76074 0.76840 0.77091 0.77303 0.77683 0.78114 0.79030 0.79419 0.80216 0.80314 0.81285 0.81583 0.82287 0.82412 0.82652 0.83500 0.83915 0.85103 0.85895 0.86404 0.87722 0.89442 0.91261 0.93591 0.94965 0.96257 0.97533 1.00671 1.02045 1.03554 1.04196 1.07663 1.08232 1.10656 1.11752 1.13080 1.13493 1.15274 1.17050 1.17375 1.17884 1.20101 1.22123 1.22844 1.23678 1.26769 1.28708 1.29474 1.30850 1.32345 1.32809 1.34093 1.36243 1.37575 1.39140 1.40615 1.41714 1.43275 1.44072 1.44859 1.47324 1.48238 1.49921 1.51538 1.53286 1.55888 1.59516 1.59642 1.59819 1.60593 1.61138 1.62230 1.63048 1.63785 1.65650 1.66174 1.66842 1.68359 1.69162 1.70156 1.74972 1.77198 1.77894 1.78179 1.79727 1.80755 1.81932 1.82652 1.83716 1.84423 1.85074 1.85382 1.85696 1.86034 1.86484 1.87070 1.87373 1.88693 1.89433 1.89568 1.90105 1.90217 1.92589 1.92934 1.93457 1.93705 1.93978 1.94441 1.95913 1.97557 1.97825 1.98277 1.99268 2.00087 2.01154 2.02269 2.02416 2.03642 2.04451 2.05396 2.06203 2.06881 2.07952 2.09229 2.10147 2.10649 2.12721 2.13372 2.15839 2.16458 2.18862 2.22842 2.23891 2.24372 2.27281 2.27932 2.29160 2.29672 2.30525 2.31593 2.36278 2.36783 2.38821 2.39469 2.40294 2.40744 2.41640 2.44593 2.46486 2.47562 2.47787 2.48314 2.51186 2.52949 2.53640 2.57059 2.58852 2.60050 2.62274 2.63248 2.64879 2.66446 2.66890 2.67829 2.69104 2.71617 2.71919 2.74048 2.74704 2.75158 2.76462 2.77246 2.77455 2.77987 2.78524 2.82018 2.82486 2.86438 2.89103 2.89743 2.93651 2.93850 2.97129 2.97597 2.98246 2.98561 3.01452 3.01820 3.03771 3.04744 3.05823 3.06212 3.06666 3.07219 3.07761 3.11812 3.12297 3.13840 3.14824 3.16693 3.21358 3.24576 3.27308 3.28591 3.28887 3.31799 3.31985 3.49977 3.54846 3.67022 3.71256 3.77716 3.80625 2-A. -2.95306071e+00 -9.15425223e-02 2.85172782e+00 1.98695902e+02 -4.71842075e+00 2.14192318e+02 -3.21843258e+00 -1.52133785e+00 1.82757724e+02 -12.6149 -0.0012 -0.0007 -0.0006 3.6144 7.8040 24.8402 32.2843 35.8607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2822 32.2224 35.8518 40.2999 50.1557 57.3835 72.8445 89.3093 103.0006 130.5618 133.9037 140.9639 150.8777 172.2838 175.1366 229.7393 233.2953 242.1497 263.3214 273.0962 293.1448 313.3970 317.8582 329.1148 366.8727 372.0429 382.5560 386.5696 396.6973 450.8246 484.7581 537.3504 590.7255 670.2153 712.8330 733.1388 770.1830 793.2332 805.2116 805.4463 817.5515 878.4721 880.2087 886.5620 957.1815 972.0672 976.4179 981.9604 1051.9055 1073.1597 1079.8158 1090.9017 1102.5037 1107.8284 1129.6957 1137.2666 1159.6999 1177.7820 1179.2971 1179.9925 1187.2260 1190.0807 1202.5719 1213.9450 1215.5580 1227.7553 1231.0486 1326.8061 1328.9818 1341.6655 1369.6022 1382.5180 1386.4101 1399.1962 1420.0114 1430.4805 1433.6973 1438.1973 1461.3974 1463.7142 1464.8363 1466.7390 1467.2006 1468.1521 1472.1188 1475.2511 1478.1666 1480.0938 1487.9249 1491.4756 1497.2520 1499.7452 1510.3592 1794.7075 1838.7619 2412.1203 2446.4598 2476.5330 3066.4180 3068.9676 3070.5838 3072.6226 3073.1292 3085.5160 3088.8355 3113.2075 3152.1962 3163.1714 3163.8861 3166.8547 3168.1122 3169.9852 3170.8285 3180.0835 3185.3422 3189.4066 3194.7503 3212.3241 3213.2421 3261.1820 3.4514 5.6322 4.4363 5.3467 4.1145 3.4714 3.7075 2.8185 2.7168 1.7670 2.9420 1.2017 1.9979 1.6730 1.5734 2.5309 1.3623 2.4226 1.2047 3.7691 1.2541 1.4210 7.6193 1.9068 3.9816 2.1410 1.8112 6.9568 2.3688 2.4199 2.6548 2.5328 1.4144 2.7690 11.0286 4.8138 5.8463 1.2768 4.4309 1.3046 1.2066 1.6542 1.4553 1.5487 5.2094 1.4542 5.3419 1.6212 1.7815 7.5721 1.8544 2.3356 1.9583 1.6153 2.0712 1.8744 1.0812 1.1341 1.3020 1.3072 2.2965 1.1304 1.9610 1.5590 2.0529 2.2271 2.4504 1.2286 4.3312 1.1587 1.2281 1.2549 1.2369 1.2215 1.3620 1.3306 1.3622 1.6216 1.0407 1.0461 1.0459 1.0932 1.0673 1.0523 1.1024 1.0743 1.1453 1.0782 1.0918 1.1395 1.5070 1.1165 1.0808 11.6302 12.1346 1.0341 1.1027 1.1099 1.0321 1.0323 1.0387 1.0386 1.0377 1.0675 1.0639 1.0666 1.1060 1.1033 1.1037 1.1030 1.1084 1.1042 1.1081 1.1012 1.1034 1.1031 1.1046 1.1080 1.1082 1.0910 0.0012 0.0034 0.0034 0.0051 0.0061 0.0067 0.0116 0.0132 0.0170 0.0177 0.0311 0.0141 0.0268 0.0293 0.0284 0.0787 0.0437 0.0837 0.0492 0.1656 0.0635 0.0822 0.4536 0.1217 0.3157 0.1746 0.1562 0.6125 0.2196 0.2898 0.3676 0.4309 0.2908 0.7328 3.3018 1.5244 2.0432 0.4733 1.6926 0.4987 0.4752 0.7522 0.6643 0.7172 2.8121 0.8096 3.0007 0.9210 1.1614 5.1380 1.2739 1.6376 1.4025 1.1680 1.5574 1.4284 0.8567 0.9269 1.0668 1.0723 1.9071 0.9433 1.6709 1.3536 1.7871 1.9779 2.1879 1.2743 4.5071 1.2289 1.3573 1.4132 1.4007 1.4089 1.6181 1.6042 1.6497 1.9762 1.3096 1.3205 1.3222 1.3856 1.3536 1.3363 1.4075 1.3775 1.4743 1.3917 1.4242 1.4935 1.9905 1.4796 1.4527 22.0712 24.1728 3.5449 3.8885 4.0109 5.7181 5.7282 5.7703 5.7770 5.7743 5.9880 5.9807 6.0907 6.4749 6.5044 6.5091 6.5172 6.5545 6.5373 6.5642 6.5616 6.5963 6.6115 6.6426 6.7363 6.7414 6.8366 1.3726 5.3447 0.2110 0.2899 5.7123 8.9076 0.3287 2.5538 0.8047 3.5551 3.2276 1.8368 4.3550 1.0105 0.5824 63.8368 4.5728 1.7331 4.2289 12.3137 1.6155 2.2393 7.1610 12.3844 1.2288 10.8735 4.6506 29.1490 4.3925 7.6731 1.7135 0.7023 0.6439 2.7204 1.2001 13.1970 44.9842 31.7101 46.5316 21.0538 10.7276 7.0743 3.5538 19.6376 0.2364 4.6881 0.2444 4.1830 39.1820 21.4676 41.3005 7.8923 2.0051 1.0436 40.7822 7.9381 33.7399 117.1191 7.9508 8.3080 441.7086 81.3055 11.5993 2.1616 22.2697 39.3581 506.4506 24.6696 79.0578 13.3421 11.8118 2.3985 0.7180 2.6356 20.8389 35.9014 10.2366 276.8664 17.6758 17.8345 15.8372 13.4525 59.8626 11.3970 24.7536 3.5816 11.7941 12.6291 9.6765 70.8154 183.0050 36.9859 8.1089 1.8651 642.0014 491.6996 779.7520 384.9566 35.7497 36.8011 8.5180 18.2557 9.3615 11.8511 60.8305 11.5189 8.7254 21.7436 12.2112 31.3658 19.6420 1.8969 19.4666 6.3525 24.0129 19.9267 7.6583 10.6231 10.2001 1.5560 -0.01 0.01 -0.06 -0.01 0.02 -0.00 0.00 0.00 0.04 -0.06 -0.05 -0.10 0.02 -0.03 0.05 -0.01 0.02 0.08 0.04 0.06 -0.05 0.01 0.00 0.13 0.02 0.00 0.16 -0.00 0.02 0.15 0.05 -0.03 0.12 0.05 0.05 -0.10 0.06 0.03 -0.18 -0.01 0.01 -0.07 0.10 0.10 -0.07 -0.00 0.00 -0.02 0.02 -0.09 -0.11 0.01 -0.17 -0.10 -0.01 0.07 -0.02 -0.02 0.13 0.03 -0.02 0.10 -0.10 0.00 -0.05 0.10 0.02 -0.09 0.07 0.03 -0.13 0.13 0.02 -0.15 -0.12 -0.00 -0.20 -0.04 0.03 -0.22 -0.20 0.02 -0.07 -0.14 -0.00 0.02 0.01 -0.01 0.07 0.01 0.01 -0.04 -0.04 0.00 -0.01 0.09 -0.05 0.03 0.21 -0.07 0.06 0.25 -0.04 -0.02 0.29 -0.08 0.11 0.18 -0.01 0.10 -0.06 -0.03 0.12 -0.19 -0.01 0.21 0.01 0.03 -0.05 -0.20 -0.01 0.06 0.01 -0.00 0.02 -0.02 0.13 0.02 0.02 0.04 -0.00 -0.01 0.03 -0.02 0.00 0.36 0.07 0.16 0.07 -0.02 0.02 -0.05 -0.03 -0.03 -0.08 -0.04 -0.13 -0.08 -0.04 -0.03 -0.06 -0.09 0.02 -0.15 -0.05 -0.06 -0.04 0.01 -0.06 -0.06 -0.04 -0.15 -0.08 -0.01 -0.00 0.07 -0.03 -0.21 -0.18 -0.06 -0.24 -0.03 0.03 0.01 0.03 0.00 -0.01 0.02 -0.05 -0.01 -0.02 -0.02 0.01 -0.06 0.01 0.03 0.04 -0.00 -0.02 -0.09 0.02 0.04 -0.07 0.07 -0.01 -0.06 -0.06 0.08 0.03 0.05 -0.01 0.00 0.06 -0.02 0.06 0.05 -0.01 0.04 0.07 -0.01 -0.03 -0.13 0.02 -0.02 -0.12 0.02 0.01 -0.18 -0.01 -0.08 -0.15 0.08 -0.22 0.03 0.08 -0.27 0.01 0.17 -0.19 0.02 0.08 -0.29 0.07 0.00 -0.01 0.11 0.01 0.04 0.12 -0.02 -0.05 0.13 0.02 0.07 0.00 -0.03 -0.05 -0.02 -0.05 -0.03 0.15 0.01 -0.03 -0.08 -0.02 -0.00 -0.08 -0.04 0.10 -0.03 -0.01 -0.03 -0.05 -0.01 0.15 0.01 0.02 0.15 -0.04 -0.01 -0.06 -0.11 -0.02 0.32 0.02 0.04 0.32 0.13 0.13 0.35 0.00 0.03 0.42 -0.04 0.00 -0.08 -0.11 0.01 -0.09 -0.09 0.04 -0.06 -0.09 -0.00 -0.10 -0.14 -0.00 -0.07 0.05 0.00 -0.07 0.06 0.01 -0.05 0.08 0.02 -0.08 0.07 0.02 -0.08 0.05 0.01 -0.11 0.06 0.03 -0.04 0.06 -0.01 -0.03 0.06 -0.04 -0.02 0.06 0.02 -0.06 0.04 -0.01 -0.02 0.05 -0.04 -0.07 0.06 0.01 -0.08 0.00 -0.03 -0.07 0.10 0.04 -0.08 0.10 0.05 -0.07 0.11 0.05 -0.04 0.11 0.03 -0.08 0.05 -0.01 -0.10 0.05 0.03 -0.06 0.06 -0.02 -0.11 0.05 -0.04 -0.09 0.03 -0.01 -0.14 0.03 -0.04 -0.07 0.06 0.00 -0.09 0.06 0.02 -0.04 -0.11 -0.06 -0.06 -0.03 -0.02 -0.01 0.02 -0.02 -0.04 0.02 -0.02 0.06 0.04 0.04 -0.02 0.00 -0.02 0.34 0.12 0.21 -0.18 -0.02 -0.10 0.00 0.04 -0.02 -0.11 0.00 -0.08 -0.05 -0.08 0.25 -0.37 -0.06 -0.24 0.15 0.17 -0.23 0.02 0.04 -0.02 0.03 0.02 -0.03 0.02 0.04 -0.02 0.03 0.05 -0.02 -0.02 -0.05 -0.00 -0.01 -0.03 0.01 0.01 -0.01 0.03 -0.07 -0.02 0.06 -0.08 -0.04 0.04 -0.13 -0.03 0.09 0.05 -0.04 -0.03 0.06 -0.07 -0.05 0.07 0.00 -0.01 0.00 -0.04 -0.02 0.01 -0.05 -0.00 0.02 -0.06 -0.03 -0.01 -0.03 -0.04 -0.03 0.06 0.11 -0.06 0.07 0.15 -0.02 0.10 0.15 0.03 0.08 0.08 0.08 -0.05 -0.05 0.08 -0.05 -0.05 0.08 -0.05 -0.06 0.08 -0.08 -0.04 -0.08 -0.10 -0.06 -0.12 -0.11 -0.04 -0.12 -0.12 -0.06 -0.04 -0.04 0.03 -0.14 -0.01 -0.07 -0.03 -0.12 -0.13 0.04 0.05 0.03 -0.04 0.02 -0.01 -0.04 0.02 -0.00 0.17 0.08 0.11 -0.13 -0.01 -0.05 0.05 0.05 0.06 -0.03 0.03 -0.02 0.07 0.05 0.09 0.05 0.11 -0.01 0.18 0.08 0.16 0.01 -0.05 0.14 0.04 0.05 0.01 0.05 0.02 0.11 0.13 0.10 -0.03 -0.01 0.04 -0.03 -0.05 -0.06 -0.04 -0.03 -0.05 -0.03 0.02 -0.02 0.01 -0.11 -0.00 0.05 -0.13 -0.03 0.03 -0.20 -0.02 0.08 0.06 -0.06 -0.05 0.07 -0.11 -0.08 0.08 0.00 -0.03 0.02 -0.10 -0.10 0.05 -0.12 -0.08 0.05 -0.12 -0.13 -0.02 -0.08 -0.16 -0.05 0.10 0.13 -0.11 0.10 0.20 -0.03 0.15 0.18 0.03 0.13 0.09 0.11 -0.06 -0.07 0.12 -0.05 -0.09 0.11 -0.06 -0.07 0.13 -0.09 -0.05 -0.12 -0.12 -0.12 -0.17 -0.13 -0.09 -0.18 -0.15 -0.13 -0.09 -0.05 -0.02 -0.08 0.01 -0.03 -0.07 -0.12 -0.21 -0.01 -0.02 0.04 0.07 -0.00 0.08 0.01 -0.02 0.05 -0.09 -0.04 -0.01 -0.02 -0.03 0.03 -0.00 -0.02 0.05 0.03 -0.02 0.08 -0.07 -0.04 0.03 -0.07 -0.08 -0.01 -0.08 -0.03 0.03 -0.11 -0.02 0.05 -0.05 -0.04 0.05 -0.07 0.00 -0.01 -0.09 -0.09 0.06 -0.03 -0.05 0.06 0.02 0.04 -0.06 0.12 0.05 -0.05 0.15 0.04 0.00 -0.04 -0.01 0.03 -0.12 -0.01 0.02 -0.04 -0.01 0.03 0.03 0.05 -0.09 0.08 0.09 -0.19 0.10 0.03 -0.02 0.17 0.10 -0.12 0.18 0.13 -0.16 0.23 0.12 -0.09 0.14 0.11 -0.17 0.01 -0.05 0.13 -0.04 -0.06 0.19 0.09 -0.07 0.13 0.02 -0.06 0.16 -0.11 0.03 -0.10 -0.18 0.01 0.03 -0.04 0.04 -0.13 -0.21 0.03 -0.21 -0.04 0.05 -0.15 -0.05 0.05 -0.15 -0.13 0.04 -0.14 0.11 0.04 -0.02 0.12 0.02 0.11 -0.01 0.06 -0.22 0.06 0.02 -0.00 -0.00 0.01 -0.03 0.01 0.01 -0.02 0.02 -0.00 -0.03 0.03 0.01 -0.00 0.01 0.01 -0.01 0.17 0.07 0.06 0.07 0.02 0.03 0.07 0.05 0.07 0.06 0.02 0.03 0.12 -0.00 0.01 0.25 0.09 0.10 0.30 0.01 -0.02 0.13 0.13 0.15 0.37 0.15 0.18 -0.08 -0.01 -0.01 -0.07 0.01 0.01 -0.07 0.03 0.02 -0.07 -0.05 -0.02 -0.11 0.01 0.02 0.01 -0.02 -0.09 -0.10 0.00 -0.03 -0.10 0.01 -0.03 -0.10 0.01 -0.03 -0.06 0.03 -0.00 -0.06 0.04 -0.02 -0.05 0.04 0.02 -0.07 0.02 -0.01 -0.09 -0.19 -0.01 -0.07 -0.14 -0.04 -0.06 -0.30 -0.10 -0.13 -0.25 0.11 -0.11 -0.01 -0.05 -0.15 0.04 0.03 -0.00 -0.01 -0.07 -0.17 -0.07 -0.11 -0.07 -0.01 0.00 -0.02 -0.02 0.06 -0.09 -0.07 -0.03 -0.08 0.00 0.03 -0.02 0.01 -0.04 -0.08 0.06 -0.02 0.07 0.02 0.03 0.15 0.05 0.08 0.07 0.03 0.03 -0.00 -0.01 -0.02 0.00 0.02 -0.01 0.08 0.03 0.02 0.08 0.03 0.04 -0.06 0.00 -0.07 -0.07 -0.04 -0.23 -0.00 0.01 -0.05 -0.21 0.04 -0.01 -0.02 -0.01 -0.04 -0.05 0.05 -0.14 -0.09 -0.10 -0.02 0.00 0.00 -0.02 -0.02 -0.06 -0.01 -0.04 -0.06 -0.02 -0.09 -0.11 -0.08 -0.02 -0.02 -0.01 0.04 -0.09 -0.07 -0.11 -0.06 0.07 0.01 -0.06 -0.01 0.08 -0.03 -0.13 0.11 -0.09 0.09 -0.09 0.01 0.07 -0.18 0.02 0.08 -0.09 -0.01 0.05 -0.03 0.06 0.13 -0.01 0.16 -0.04 -0.02 0.14 -0.03 -0.07 0.25 0.03 0.07 0.20 -0.14 -0.16 -0.06 0.01 -0.25 -0.05 0.19 -0.04 -0.06 -0.01 -0.30 -0.06 -0.14 -0.01 -0.08 -0.01 -0.10 -0.07 -0.09 0.04 -0.01 0.02 0.05 -0.07 -0.04 0.21 0.06 0.11 0.01 -0.19 0.03 0.05 0.00 0.03 0.15 0.04 0.09 0.08 0.02 0.05 -0.01 -0.03 -0.02 0.02 0.02 0.01 0.09 0.02 0.03 0.03 0.00 0.01 -0.06 -0.00 -0.07 -0.07 -0.05 -0.23 0.01 -0.00 -0.06 -0.22 0.03 -0.00 -0.07 -0.03 -0.09 -0.12 0.04 -0.10 -0.06 -0.13 -0.10 -0.12 -0.04 -0.12 -0.06 0.03 0.02 -0.08 0.03 0.02 -0.01 0.11 0.09 -0.05 0.03 -0.00 -0.08 0.09 0.05 0.01 0.06 -0.08 -0.06 0.03 0.01 -0.12 -0.03 0.14 -0.16 0.09 -0.09 -0.02 -0.07 -0.08 0.09 -0.10 -0.07 -0.01 -0.08 -0.09 -0.08 -0.10 -0.15 -0.07 -0.10 0.01 -0.05 -0.07 -0.02 -0.04 -0.19 -0.07 -0.12 -0.15 0.10 0.15 0.02 -0.01 0.25 0.04 -0.20 0.06 0.02 -0.00 0.29 -0.01 0.13 -0.05 0.02 0.03 -0.01 0.00 0.10 -0.07 -0.05 -0.00 -0.20 0.05 0.04 0.21 0.05 0.13 -0.06 0.08 0.01 -0.02 -0.02 0.02 -0.05 -0.02 0.03 -0.03 0.00 0.02 0.00 -0.04 0.02 -0.03 0.04 0.03 0.00 -0.01 -0.00 -0.03 0.01 -0.01 0.02 0.02 -0.05 -0.00 0.10 -0.17 0.15 0.02 -0.03 -0.06 -0.02 -0.00 -0.00 0.01 -0.06 0.01 -0.01 -0.07 0.02 -0.02 -0.07 -0.01 0.05 -0.09 0.03 0.01 -0.02 -0.03 0.02 -0.01 -0.05 0.06 -0.04 0.03 0.08 -0.01 -0.01 0.19 0.08 0.05 0.13 -0.15 0.12 0.01 -0.02 0.18 0.00 -0.14 0.22 0.02 0.08 -0.07 -0.00 0.04 -0.08 -0.00 0.04 -0.12 0.00 0.04 -0.05 -0.03 0.08 0.04 -0.08 0.05 0.03 0.24 -0.00 -0.02 -0.35 -0.21 0.10 -0.22 0.41 -0.00 0.02 0.00 -0.10 0.07 0.19 0.14 0.02 -0.01 -0.15 -0.00 -0.15 0.01 -0.07 -0.02 -0.08 -0.07 -0.04 0.05 -0.04 -0.01 -0.05 0.02 -0.01 -0.06 -0.02 0.02 0.04 -0.15 -0.03 0.03 0.05 -0.07 0.09 0.04 -0.10 0.06 0.00 -0.07 -0.01 0.13 -0.05 0.07 -0.08 -0.07 0.01 0.06 0.02 0.01 -0.05 -0.00 -0.09 -0.05 0.14 -0.04 -0.23 0.28 -0.31 0.00 0.14 0.02 -0.01 0.08 -0.10 -0.04 0.14 -0.16 0.06 0.32 -0.00 0.04 0.10 -0.22 -0.21 0.11 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.06 0.02 -0.03 0.00 0.05 -0.01 -0.02 0.12 0.05 0.02 0.09 -0.10 0.06 -0.00 -0.01 0.09 -0.02 -0.06 0.11 0.01 0.04 -0.07 -0.01 0.03 -0.09 -0.02 0.05 -0.08 -0.02 0.01 -0.05 0.01 0.05 0.00 -0.05 0.02 0.00 0.15 -0.02 -0.04 -0.22 -0.14 0.04 -0.13 0.25 0.02 0.01 0.01 -0.02 0.04 0.09 0.08 0.00 0.01 -0.05 -0.01 -0.05 -0.01 -0.05 -0.01 -0.06 -0.05 -0.02 0.01 -0.03 -0.01 -0.05 0.01 -0.01 0.10 0.05 -0.10 0.01 -0.10 -0.01 0.01 -0.00 0.02 0.02 0.00 0.04 -0.02 -0.00 0.00 0.00 -0.02 0.01 -0.07 0.00 -0.03 0.00 -0.00 -0.00 0.02 0.02 0.02 0.04 0.02 -0.01 0.13 -0.17 0.52 -0.42 -0.10 -0.28 0.45 0.33 -0.26 -0.02 -0.00 -0.04 -0.03 0.02 -0.09 -0.04 -0.07 -0.04 -0.01 0.02 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 0.02 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.02 -0.02 0.01 -0.01 0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 0.00 -0.03 0.00 0.01 0.06 0.01 0.05 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.01 0.02 -0.01 0.03 -0.02 -0.02 -0.04 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.03 -0.01 -0.02 -0.02 -0.01 -0.03 -0.01 -0.01 -0.04 0.04 -0.05 -0.08 -0.09 -0.24 -0.19 -0.04 -0.01 0.00 -0.08 0.00 0.01 -0.04 -0.01 -0.02 -0.01 -0.04 0.01 -0.04 -0.08 0.06 -0.05 -0.04 -0.03 -0.07 0.16 0.11 -0.36 0.14 0.24 0.00 0.05 0.01 0.08 0.39 0.23 -0.03 -0.04 0.04 -0.04 -0.04 0.06 -0.00 -0.05 0.03 -0.03 -0.05 0.05 0.11 0.00 0.05 0.19 -0.00 -0.12 -0.02 -0.03 0.11 0.24 0.06 0.18 -0.04 0.05 -0.10 -0.02 0.06 -0.15 -0.10 0.08 -0.07 0.29 -0.07 -0.14 0.02 0.00 0.02 -0.02 0.05 -0.12 -0.05 -0.02 -0.03 -0.02 -0.01 0.01 0.03 0.01 0.04 -0.02 -0.04 -0.02 -0.01 0.01 0.02 0.10 0.02 0.06 -0.07 -0.01 -0.06 -0.05 0.00 -0.06 -0.02 -0.14 -0.01 -0.18 -0.05 -0.16 -0.05 0.18 -0.09 0.10 0.04 0.04 0.11 0.01 0.57 0.55 0.21 -0.14 -0.23 -0.06 -0.20 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.02 0.01 -0.02 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 -0.02 -0.02 0.01 0.00 -0.03 -0.00 0.01 -0.03 0.00 0.01 -0.03 0.02 -0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.04 0.02 0.04 0.02 -0.00 0.00 0.01 -0.01 0.00 0.02 0.01 -0.06 0.02 -0.04 -0.01 -0.02 -0.02 -0.01 -0.02 0.04 0.01 0.02 0.01 0.02 0.02 0.01 -0.00 -0.00 0.10 0.03 0.05 -0.10 -0.04 -0.06 -0.06 -0.02 -0.02 -0.04 -0.17 -0.00 -0.19 -0.04 -0.09 -0.08 0.13 -0.04 0.04 0.01 0.03 0.18 -0.19 -0.43 -0.40 0.08 0.24 0.47 0.17 0.34 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.02 0.01 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.00 0.02 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.03 0.02 -0.00 -0.01 -0.01 -0.04 -0.00 -0.04 0.02 0.03 0.01 -0.01 0.01 0.00 -0.04 -0.02 -0.03 0.01 -0.06 0.01 0.01 0.00 -0.01 0.19 0.06 0.11 -0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.13 -0.02 -0.07 -0.11 -0.04 -0.08 0.05 0.02 0.03 0.04 0.18 0.08 0.15 0.04 0.08 0.14 -0.11 0.02 0.06 0.02 0.05 0.14 -0.12 0.08 0.04 0.18 0.07 0.13 0.03 0.10 -0.01 -0.01 -0.00 -0.00 0.02 0.03 0.02 0.08 0.05 -0.00 -0.02 -0.01 0.02 -0.02 -0.02 0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.03 -0.02 -0.03 0.04 -0.02 0.02 0.03 0.02 -0.00 0.12 0.07 -0.11 -0.01 0.11 0.10 -0.01 -0.10 -0.01 -0.02 -0.02 -0.05 0.00 -0.03 -0.07 -0.04 -0.02 -0.05 -0.03 -0.02 -0.05 0.01 0.03 0.05 0.04 -0.00 -0.02 -0.10 0.00 0.12 0.06 0.13 0.10 -0.04 -0.06 -0.02 -0.29 -0.03 -0.25 0.08 0.16 0.09 -0.04 0.01 0.08 0.37 0.12 0.22 0.02 -0.36 0.05 -0.01 -0.01 -0.01 0.07 0.02 0.04 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.06 -0.03 -0.05 0.02 0.01 0.00 0.01 0.06 0.01 0.05 0.01 0.01 0.04 -0.02 -0.00 0.03 0.00 0.02 0.07 -0.07 0.04 0.02 0.09 0.04 0.07 0.01 0.06 -0.01 -0.00 0.01 -0.01 -0.03 -0.01 -0.02 -0.08 -0.02 -0.00 0.03 0.00 0.01 0.05 0.02 -0.02 0.04 -0.03 -0.02 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.01 0.01 0.00 0.01 -0.03 -0.13 -0.06 0.13 0.14 -0.14 -0.17 0.03 0.24 -0.08 -0.00 0.04 0.01 0.00 0.23 -0.03 -0.08 -0.06 -0.10 0.08 -0.01 0.16 -0.01 -0.05 -0.03 -0.05 -0.00 0.06 0.12 -0.02 -0.11 -0.08 -0.17 -0.10 0.04 0.02 0.04 0.33 -0.02 0.36 -0.13 -0.30 -0.13 0.04 -0.02 -0.04 0.12 0.05 0.07 -0.05 0.41 -0.08 0.01 0.00 -0.01 0.05 0.02 0.03 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 0.01 0.01 0.00 0.01 0.05 0.02 0.03 0.01 0.01 0.03 -0.02 -0.00 0.02 0.01 0.02 0.04 -0.03 0.03 0.01 0.05 0.03 0.04 0.00 0.04 0.03 0.03 -0.02 -0.02 -0.03 -0.07 -0.06 -0.06 -0.12 0.01 -0.01 0.03 -0.07 -0.02 0.01 -0.00 -0.01 0.05 -0.02 0.05 -0.05 -0.04 0.08 -0.02 -0.05 0.06 -0.08 -0.13 -0.14 0.05 -0.12 -0.16 0.08 -0.29 -0.14 0.02 -0.06 -0.21 0.16 0.07 -0.02 0.16 -0.02 -0.24 0.30 0.25 0.10 0.30 0.02 0.04 -0.00 -0.03 0.00 -0.12 -0.01 -0.07 -0.17 -0.10 0.04 -0.16 0.01 0.00 -0.08 0.08 0.12 0.03 0.09 0.14 -0.10 0.16 0.23 0.09 -0.00 0.01 -0.15 0.10 0.04 0.06 0.04 0.04 0.17 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.00 0.02 -0.03 -0.00 0.01 -0.05 -0.01 -0.01 -0.03 0.01 0.01 -0.07 -0.02 -0.06 -0.05 0.05 -0.06 -0.01 -0.01 -0.08 0.01 0.03 -0.09 -0.01 -0.05 0.03 -0.00 0.00 0.10 0.07 -0.13 -0.03 0.12 0.12 0.01 -0.15 0.03 0.00 0.06 0.02 0.01 0.54 -0.08 -0.22 -0.19 -0.25 0.23 -0.07 0.38 -0.01 -0.03 -0.04 0.07 -0.12 -0.21 -0.19 -0.02 -0.02 0.12 0.04 0.09 0.01 0.05 0.02 -0.02 0.08 -0.12 0.08 0.18 0.09 0.05 -0.03 -0.01 -0.00 -0.01 -0.01 0.00 -0.05 0.12 -0.08 -0.04 0.13 0.04 -0.04 0.01 0.07 0.05 -0.13 -0.09 -0.02 0.13 0.06 0.09 -0.13 0.03 0.07 -0.11 -0.08 0.00 0.09 -0.06 -0.10 0.15 -0.04 -0.25 0.18 -0.17 0.07 0.34 -0.04 -0.28 0.18 0.12 -0.01 -0.15 0.19 -0.13 -0.12 0.28 -0.12 -0.23 0.06 0.21 -0.31 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.03 0.01 -0.03 -0.03 0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 0.02 0.01 0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.02 0.02 0.04 0.00 -0.02 -0.03 -0.03 -0.03 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.12 -0.19 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.02 0.05 0.02 0.01 0.04 0.02 -0.01 0.05 0.01 -0.02 0.03 0.04 -0.05 0.00 0.04 -0.03 0.07 0.02 0.04 -0.00 0.03 0.04 -0.01 0.03 0.08 0.01 0.03 -0.05 0.02 -0.17 -0.24 0.39 0.20 -0.39 -0.33 0.07 0.37 -0.07 -0.02 -0.01 -0.05 0.03 0.05 -0.12 -0.10 -0.04 -0.09 -0.02 -0.02 -0.01 -0.01 0.00 -0.06 -0.01 -0.05 -0.05 -0.02 0.04 -0.11 -0.02 -0.02 -0.07 -0.04 0.03 -0.00 -0.22 0.06 -0.21 0.03 0.22 0.11 0.01 0.03 0.01 -0.02 -0.00 -0.01 0.02 -0.21 0.04 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.02 0.01 0.04 0.05 -0.06 -0.03 0.01 -0.18 -0.04 -0.02 0.05 0.02 -0.00 0.10 0.06 -0.00 0.08 -0.04 -0.00 0.00 0.04 -0.01 -0.01 0.05 -0.02 0.05 0.02 0.03 0.00 0.01 0.09 0.10 -0.15 -0.04 0.15 0.17 0.04 -0.17 0.08 -0.07 -0.01 -0.04 -0.02 -0.08 -0.08 -0.06 0.00 -0.03 -0.15 -0.00 -0.07 0.06 -0.06 -0.05 -0.07 0.14 0.22 0.48 -0.02 -0.21 -0.16 -0.38 -0.27 -0.02 0.07 0.03 -0.10 0.09 -0.13 0.06 0.19 0.09 0.15 -0.05 -0.09 0.01 0.01 0.01 -0.01 -0.08 0.11 0.08 -0.13 -0.07 -0.08 -0.03 0.04 -0.04 0.16 -0.03 0.17 -0.31 -0.11 -0.08 0.35 -0.03 -0.02 0.17 -0.03 0.10 -0.14 -0.07 -0.10 0.08 0.15 -0.08 -0.03 0.17 -0.18 0.18 0.26 -0.09 -0.04 0.16 -0.05 -0.15 0.13 -0.10 -0.05 0.12 -0.17 -0.06 0.19 -0.01 -0.32 0.25 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 0.03 0.01 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.01 -0.03 0.01 0.03 -0.01 -0.05 0.02 0.01 0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.03 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.02 -0.03 -0.06 0.00 0.02 0.02 0.04 0.04 -0.00 0.01 -0.02 0.04 0.00 0.02 -0.05 -0.03 -0.03 -0.02 0.01 0.02 -0.14 -0.04 0.00 -0.01 0.06 -0.05 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.02 -0.02 -0.03 -0.05 -0.02 -0.09 -0.03 -0.01 0.06 -0.04 -0.03 0.14 0.01 -0.04 0.10 -0.13 -0.07 -0.02 -0.01 -0.11 -0.01 0.06 -0.13 -0.03 -0.06 0.02 0.10 -0.10 -0.12 0.07 -0.02 0.21 -0.00 -0.18 0.03 0.33 -0.17 0.04 0.01 0.07 -0.04 -0.06 0.17 0.18 0.01 0.10 0.02 0.00 0.07 -0.00 -0.00 -0.00 0.01 0.06 -0.02 0.04 -0.02 0.01 0.02 -0.04 0.02 0.07 -0.12 0.15 -0.13 -0.10 0.01 0.37 0.06 0.20 0.04 -0.03 -0.06 -0.01 0.00 -0.00 0.05 -0.39 0.36 0.01 -0.05 -0.01 0.01 0.01 -0.06 -0.02 0.05 0.00 -0.04 0.08 0.02 0.02 -0.09 0.00 -0.09 0.13 0.09 0.02 -0.17 0.06 -0.04 0.26 -0.03 -0.06 0.37 -0.05 0.05 0.15 -0.15 -0.04 0.37 -0.05 0.13 -0.21 -0.09 0.17 -0.29 -0.10 0.23 -0.31 -0.14 0.10 -0.06 -0.19 -0.00 -0.01 -0.02 -0.03 0.02 0.02 -0.01 0.08 0.03 -0.00 -0.05 -0.01 -0.01 -0.08 -0.04 -0.01 -0.07 0.04 0.00 -0.02 -0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.04 -0.03 0.04 -0.04 0.02 0.00 0.01 -0.01 0.04 0.03 0.00 0.01 0.01 0.07 0.00 0.02 0.02 0.01 0.02 -0.01 0.06 0.08 0.10 -0.01 0.03 -0.03 -0.02 -0.03 0.01 0.03 -0.01 0.03 0.04 -0.06 0.02 0.08 0.02 -0.07 0.01 0.06 -0.02 -0.00 -0.08 -0.00 0.02 0.02 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.02 -0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.04 0.00 0.01 -0.06 0.01 -0.01 -0.02 0.02 0.00 -0.06 0.01 -0.02 0.02 0.01 -0.02 0.03 0.01 -0.03 0.04 0.02 -0.01 0.01 0.02 -0.03 -0.05 -0.03 -0.10 0.05 0.04 -0.05 0.19 0.06 -0.04 -0.13 -0.01 -0.05 -0.23 -0.10 -0.05 -0.20 0.13 0.10 -0.06 -0.03 0.17 -0.14 -0.17 0.22 -0.02 0.08 -0.05 0.07 -0.07 -0.04 0.06 -0.05 0.09 0.03 -0.10 -0.10 0.15 -0.18 -0.01 -0.01 0.02 -0.05 0.05 0.06 -0.04 0.03 0.05 0.12 0.01 -0.01 0.07 -0.02 0.04 -0.02 0.07 0.22 0.24 -0.06 0.07 -0.07 -0.05 -0.10 0.06 0.14 0.04 0.18 0.18 -0.14 0.11 0.30 0.14 -0.21 0.01 0.15 0.00 0.01 0.01 -0.02 0.13 0.19 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 0.01 -0.01 0.03 -0.00 -0.01 0.04 -0.01 0.00 0.02 -0.02 -0.01 0.04 -0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.01 0.03 0.00 -0.06 -0.04 -0.03 -0.16 -0.05 -0.05 0.05 0.05 -0.05 0.06 0.05 -0.03 0.07 0.01 0.16 0.02 -0.01 0.27 0.02 -0.22 0.31 0.06 0.15 0.00 0.02 -0.04 -0.01 0.07 -0.11 0.03 0.07 0.03 0.00 -0.00 -0.03 -0.12 -0.02 -0.03 -0.05 -0.15 -0.10 -0.12 0.00 -0.01 -0.25 -0.01 -0.09 -0.02 -0.02 -0.04 0.06 -0.30 -0.22 -0.41 0.01 -0.01 0.12 0.23 0.11 0.03 0.01 0.09 0.13 0.01 0.13 0.07 -0.02 0.07 0.10 -0.03 -0.11 0.01 -0.02 -0.00 -0.02 0.08 0.15 0.07 0.03 -0.12 -0.02 0.02 -0.00 -0.06 -0.04 0.12 -0.08 0.34 -0.05 -0.15 0.29 0.12 0.04 -0.14 -0.01 0.06 -0.14 -0.01 0.02 -0.21 0.03 0.04 -0.27 0.05 -0.02 -0.16 0.09 0.02 -0.26 0.05 0.11 -0.18 -0.08 0.14 -0.21 -0.08 0.19 -0.22 -0.12 0.09 -0.10 -0.15 -0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 -0.07 -0.03 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.01 0.02 0.01 0.03 0.02 -0.01 0.06 0.02 -0.06 0.07 0.02 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.02 -0.02 0.02 -0.04 -0.00 -0.01 -0.02 -0.03 -0.03 -0.05 -0.00 -0.01 -0.08 -0.00 -0.02 -0.01 0.02 -0.01 0.02 -0.06 -0.08 -0.13 0.02 0.02 0.04 0.11 0.05 0.01 -0.02 0.03 0.03 -0.03 0.06 0.04 -0.04 0.02 0.06 -0.01 -0.05 -0.11 0.26 0.02 -0.01 -0.00 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.05 0.09 -0.01 -0.05 0.05 -0.11 -0.08 -0.08 -0.11 0.03 -0.09 -0.19 -0.05 -0.10 -0.16 0.16 -0.01 0.06 -0.10 -0.02 -0.00 -0.07 -0.02 0.05 -0.10 0.04 -0.07 0.04 0.01 -0.10 0.11 -0.08 -0.10 -0.01 0.10 -0.08 0.13 -0.11 0.00 0.00 -0.07 0.12 -0.06 -0.24 -0.01 -0.03 -0.02 -0.00 0.03 0.03 0.20 0.04 -0.04 0.43 0.20 0.26 0.09 0.17 -0.09 0.21 -0.09 0.06 -0.08 0.06 0.13 -0.10 0.19 0.17 -0.16 -0.01 0.17 0.00 -0.10 0.01 -0.01 0.01 -0.01 -0.01 0.16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 -0.09 0.05 0.07 0.09 0.13 0.29 0.13 -0.09 0.13 -0.05 -0.08 0.29 0.09 -0.16 0.21 -0.27 -0.02 -0.11 -0.08 -0.06 -0.11 -0.01 -0.07 -0.15 -0.12 0.08 -0.03 0.11 0.09 -0.12 0.26 0.00 -0.13 -0.01 0.10 -0.01 0.13 -0.11 0.03 0.01 -0.11 -0.07 0.02 -0.02 0.00 0.01 -0.22 0.02 0.02 -0.02 -0.07 0.01 -0.01 -0.02 -0.01 -0.05 -0.12 0.09 -0.00 0.02 0.02 0.12 0.03 -0.05 0.23 0.05 -0.13 0.18 0.12 -0.00 -0.13 0.01 0.27 0.01 0.00 0.00 0.02 0.06 0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.09 0.10 -0.04 0.01 0.14 -0.09 -0.00 0.19 -0.13 -0.01 -0.03 0.11 -0.10 -0.22 -0.05 0.00 -0.12 0.33 -0.02 0.01 0.12 -0.07 0.04 0.23 -0.12 -0.09 0.03 -0.06 0.03 -0.06 -0.01 -0.02 0.01 -0.17 -0.00 -0.11 -0.05 -0.02 -0.03 -0.11 -0.01 0.02 0.02 0.02 -0.14 -0.27 -0.04 -0.04 -0.18 -0.02 0.02 -0.01 -0.11 0.04 -0.00 -0.23 0.02 -0.00 0.01 -0.15 -0.01 -0.28 0.04 0.16 -0.07 -0.09 -0.03 -0.09 -0.01 0.27 -0.09 -0.12 -0.04 0.14 -0.08 -0.02 -0.01 -0.01 0.18 -0.20 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.10 0.07 -0.10 -0.13 0.07 -0.12 -0.08 0.03 0.07 0.04 0.15 0.09 0.12 0.23 0.00 0.09 0.02 -0.04 0.01 -0.07 -0.12 0.13 0.08 -0.15 0.00 -0.18 -0.06 0.02 -0.05 -0.10 0.13 -0.21 0.24 0.08 0.07 -0.14 0.13 -0.21 -0.04 0.01 0.01 0.14 -0.06 -0.18 -0.20 0.01 -0.01 -0.21 0.02 -0.05 -0.01 0.10 -0.04 -0.02 0.24 0.00 0.06 0.00 0.10 -0.02 0.18 -0.05 0.13 -0.01 -0.11 0.16 0.02 -0.25 -0.05 0.11 0.00 -0.11 -0.12 0.05 -0.07 -0.02 -0.04 0.16 0.01 -0.18 -0.08 -0.03 -0.05 -0.06 -0.02 -0.04 -0.09 -0.02 -0.05 0.04 0.01 0.03 0.04 0.01 0.02 0.03 0.01 0.02 0.03 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.01 -0.00 -0.01 -0.03 0.03 0.01 -0.00 -0.00 -0.00 -0.02 0.03 -0.01 -0.00 -0.04 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.83 0.26 0.45 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 0.02 0.04 -0.05 -0.10 0.09 -0.06 -0.20 0.12 -0.10 -0.03 -0.15 -0.06 -0.05 -0.17 -0.05 -0.06 -0.10 -0.00 0.13 0.14 0.09 0.07 -0.03 0.13 0.17 0.27 0.04 -0.03 0.05 0.04 0.03 -0.04 0.21 0.01 0.12 -0.01 0.02 -0.05 -0.03 -0.01 -0.02 -0.28 0.06 0.26 0.20 0.01 0.05 0.19 -0.01 0.05 0.00 0.06 -0.00 0.04 -0.09 -0.09 -0.02 0.21 -0.24 0.04 -0.16 0.04 0.18 -0.03 -0.15 0.12 -0.04 -0.13 0.19 -0.02 -0.14 0.02 -0.09 0.05 0.02 0.01 0.01 0.16 -0.06 -0.11 -0.48 -0.18 -0.32 0.03 -0.04 -0.03 0.53 0.10 0.29 0.13 0.05 0.11 -0.15 0.00 -0.10 -0.15 -0.05 -0.04 0.13 0.05 0.08 -0.02 0.01 0.00 -0.03 0.19 0.08 0.09 -0.01 0.01 0.09 -0.07 -0.03 -0.00 0.03 0.00 -0.09 0.17 -0.05 -0.02 -0.11 0.00 -0.07 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.00 0.01 0.01 0.00 0.01 0.03 -0.03 -0.02 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.03 0.02 -0.00 -0.02 -0.07 0.14 -0.05 -0.09 0.28 0.03 -0.03 0.14 0.08 0.11 -0.09 -0.10 -0.02 -0.15 0.07 0.07 0.06 -0.16 -0.09 -0.03 0.16 0.05 -0.11 -0.05 0.08 -0.29 -0.00 -0.10 0.09 0.16 0.06 -0.30 -0.02 0.02 -0.12 0.02 0.11 -0.26 -0.07 0.14 -0.29 -0.04 0.02 0.18 -0.13 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.18 0.45 0.04 -0.00 -0.00 0.00 0.02 -0.10 0.01 -0.19 -0.09 0.29 -0.00 0.11 0.06 -0.10 0.13 0.07 0.01 -0.18 0.04 0.08 0.13 -0.22 0.15 0.00 -0.22 -0.01 0.04 -0.00 0.03 -0.18 0.04 -0.19 0.28 0.25 0.01 -0.20 0.03 0.02 -0.04 -0.01 -0.09 0.14 0.08 -0.11 0.15 0.06 0.02 -0.38 0.16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.05 0.37 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 0.00 -0.03 -0.01 -0.06 0.01 0.04 0.08 0.04 -0.02 0.04 -0.06 0.07 -0.24 -0.28 -0.13 -0.11 0.28 0.07 0.02 0.01 -0.12 0.01 0.36 -0.22 0.03 -0.29 0.01 -0.01 0.01 -0.11 0.06 -0.07 0.12 0.05 0.09 0.04 0.07 0.03 -0.03 0.03 -0.00 -0.08 -0.09 0.08 0.22 -0.15 -0.10 -0.21 -0.07 0.18 0.02 0.01 0.00 -0.09 -0.22 0.20 -0.11 0.04 -0.02 -0.13 0.17 -0.16 -0.04 0.01 0.03 -0.02 0.01 0.01 -0.05 0.00 0.03 -0.15 -0.05 0.04 -0.01 -0.01 -0.01 -0.00 0.02 -0.03 0.26 0.10 0.17 -0.22 -0.06 -0.15 0.27 0.06 0.15 -0.06 -0.03 -0.05 -0.07 -0.01 -0.05 -0.07 -0.02 -0.02 -0.07 -0.02 -0.02 -0.00 -0.01 -0.00 -0.01 0.07 0.03 0.05 -0.02 -0.00 0.04 -0.04 -0.02 -0.01 -0.00 -0.00 0.04 -0.08 0.01 0.01 0.05 -0.01 0.03 0.04 0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.02 0.09 0.13 0.04 -0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.01 -0.04 0.00 0.02 0.02 0.00 0.03 0.02 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.13 0.04 -0.04 0.00 0.03 0.04 0.09 0.06 0.09 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 0.01 0.02 0.01 -0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.04 -0.05 0.00 -0.03 0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.17 -0.02 0.05 0.64 0.20 0.32 -0.01 0.01 0.02 0.03 0.01 0.02 -0.02 -0.00 -0.01 0.03 0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.04 0.03 -0.03 0.05 0.05 -0.25 -0.33 -0.12 0.01 0.05 0.00 0.09 -0.15 -0.15 -0.06 -0.06 0.24 -0.01 -0.05 -0.06 -0.01 -0.08 -0.05 0.00 0.03 -0.05 -0.01 0.01 0.03 0.36 -0.10 0.08 0.03 -0.09 -0.08 -0.23 -0.11 -0.25 0.02 0.02 -0.01 0.01 -0.10 0.02 0.18 -0.11 -0.09 -0.15 -0.05 0.12 0.01 -0.03 0.00 -0.02 0.03 0.05 0.01 -0.12 0.14 -0.01 0.08 -0.01 0.03 0.00 -0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.03 0.44 0.05 -0.12 0.06 0.02 0.03 0.03 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 -0.01 0.01 -0.04 -0.01 0.14 0.11 0.12 0.03 0.06 0.04 0.12 -0.20 -0.16 -0.12 -0.07 0.34 -0.06 -0.02 -0.02 0.10 0.01 -0.31 0.18 -0.05 0.23 0.02 -0.02 -0.00 -0.20 0.05 -0.03 -0.00 0.04 0.06 0.14 0.06 0.15 0.03 0.02 -0.01 0.11 -0.15 -0.06 0.19 -0.16 -0.14 -0.24 -0.06 0.14 -0.02 0.00 0.00 0.08 0.20 -0.17 0.13 -0.03 0.03 0.11 -0.15 0.14 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.12 -0.03 -0.08 -0.23 -0.03 0.05 -0.01 -0.00 -0.01 -0.05 -0.00 0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.15 0.01 -0.03 -0.00 -0.01 0.02 -0.10 0.05 -0.13 -0.01 -0.01 -0.08 -0.01 -0.03 -0.09 -0.01 -0.03 -0.03 -0.03 -0.01 -0.02 0.06 0.17 -0.19 0.12 -0.21 0.14 -0.02 -0.02 0.03 0.06 0.03 -0.07 0.20 -0.03 0.06 -0.13 0.05 -0.16 -0.08 0.01 0.02 -0.16 0.01 0.10 -0.01 0.00 0.03 -0.05 -0.00 0.05 -0.04 -0.00 0.00 0.08 0.23 -0.20 0.16 -0.03 0.01 0.12 -0.21 0.17 -0.01 0.05 0.10 -0.31 0.03 0.11 -0.22 -0.06 0.07 0.04 -0.00 -0.02 0.01 0.01 0.01 0.30 -0.09 -0.36 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.10 -0.02 -0.04 -0.06 0.03 -0.03 0.00 0.02 0.01 -0.01 0.02 -0.15 0.05 0.04 0.15 0.03 -0.04 0.00 -0.03 -0.06 -0.03 -0.06 0.00 -0.03 0.08 -0.10 0.02 -0.04 0.04 -0.07 0.08 -0.10 0.26 0.03 0.17 0.01 0.10 -0.03 0.01 -0.02 0.01 0.05 0.08 -0.05 -0.15 0.09 0.07 0.13 0.03 -0.11 0.02 -0.05 0.01 -0.04 -0.04 0.11 -0.05 -0.14 0.15 -0.03 0.14 -0.05 0.01 0.09 -0.04 -0.37 -0.01 0.40 0.36 -0.20 -0.29 -0.12 -0.00 -0.05 -0.00 0.00 -0.00 0.05 -0.16 0.06 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.02 0.13 0.03 0.03 -0.03 0.18 -0.02 0.18 -0.01 -0.01 -0.02 0.10 -0.01 -0.01 0.08 -0.01 -0.00 -0.01 -0.03 -0.05 -0.02 -0.00 -0.02 -0.01 0.18 -0.06 -0.01 0.01 -0.06 -0.22 0.01 0.01 -0.25 0.06 -0.05 0.19 -0.02 0.23 -0.03 0.00 -0.02 -0.20 0.05 0.15 0.13 0.01 0.02 0.10 -0.02 0.05 0.01 -0.05 -0.02 -0.04 0.08 0.10 -0.02 -0.23 0.26 -0.02 0.23 -0.06 0.10 0.01 0.02 -0.18 0.00 -0.02 -0.26 0.00 0.09 -0.10 0.07 -0.06 0.02 0.01 0.02 0.31 -0.05 -0.35 -0.10 0.07 0.10 -0.07 0.22 0.02 0.02 0.13 -0.08 -0.06 -0.05 0.12 0.07 0.02 -0.12 -0.10 -0.02 0.19 0.09 0.09 -0.17 0.07 -0.20 -0.05 0.03 0.02 -0.10 0.23 -0.40 -0.26 0.06 0.02 -0.09 0.07 -0.21 0.01 -0.04 -0.04 0.10 -0.06 -0.03 0.08 0.07 -0.51 0.15 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.03 -0.00 -0.02 -0.00 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.03 -0.00 0.01 0.01 0.00 -0.00 -0.08 0.21 0.02 0.03 -0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.07 -0.04 -0.06 -0.02 -0.01 -0.01 -0.00 -0.01 0.02 -0.05 0.00 0.02 -0.15 0.02 0.02 -0.22 0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.22 0.01 0.01 -0.00 0.04 0.02 0.02 0.00 0.08 -0.05 0.09 -0.09 -0.01 -0.05 0.04 -0.07 0.06 0.09 0.01 0.02 0.36 -0.09 -0.26 -0.12 -0.06 -0.09 -0.16 0.02 -0.07 0.02 0.06 0.00 -0.01 -0.19 0.03 -0.08 0.21 -0.21 -0.07 -0.02 -0.09 0.07 0.05 0.07 -0.30 0.02 0.07 -0.20 -0.08 0.03 0.01 -0.07 0.08 0.01 -0.01 0.02 0.34 -0.10 -0.34 0.03 0.06 -0.11 -0.19 -0.10 0.37 0.06 -0.01 -0.12 0.09 0.09 -0.17 0.11 0.02 -0.19 -0.05 -0.06 0.10 -0.06 -0.00 0.10 -0.01 -0.03 0.03 -0.05 0.20 -0.04 0.17 -0.26 -0.21 -0.00 0.20 -0.02 -0.02 0.00 0.04 0.07 -0.16 -0.08 0.12 -0.17 -0.04 -0.03 0.34 -0.13 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.03 0.00 0.02 0.01 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.03 -0.00 -0.02 0.01 -0.00 0.00 -0.18 -0.10 0.41 -0.03 0.00 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.11 -0.04 -0.06 0.01 -0.03 -0.08 -0.03 -0.04 -0.03 0.02 0.00 -0.23 -0.03 -0.07 0.06 -0.00 0.08 -0.01 0.03 -0.05 -0.01 0.03 -0.06 -0.00 0.04 -0.04 0.06 -0.06 0.06 -0.06 0.08 -0.11 0.33 0.04 0.23 0.09 0.12 0.03 0.05 -0.03 0.02 0.16 0.04 -0.13 -0.16 0.04 0.02 0.05 0.03 -0.12 0.00 -0.06 0.03 -0.00 -0.03 0.05 0.02 -0.11 0.09 0.01 -0.06 0.05 0.02 -0.10 0.05 0.27 0.00 -0.37 -0.33 0.18 0.28 -0.12 0.12 -0.20 -0.00 0.00 0.01 0.01 0.16 -0.12 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.05 0.03 -0.01 -0.05 0.02 -0.03 -0.06 -0.02 -0.02 0.14 0.02 0.03 0.23 -0.05 -0.01 0.34 0.02 0.06 -0.02 -0.13 -0.03 -0.02 -0.37 -0.02 0.02 -0.24 0.02 0.04 -0.01 0.02 0.01 0.01 0.00 0.09 0.03 0.08 0.08 0.02 0.06 -0.09 -0.01 0.00 -0.28 0.08 0.20 0.02 0.08 0.11 0.07 -0.02 0.08 0.02 0.11 0.01 0.02 -0.22 -0.05 -0.08 0.34 -0.34 -0.09 -0.11 -0.10 0.02 -0.01 0.00 -0.08 -0.00 -0.03 -0.11 0.02 0.05 -0.08 0.08 -0.12 0.00 -0.01 -0.00 -0.02 0.07 -0.00 0.09 -0.20 -0.04 -0.00 0.00 -0.01 -0.06 0.23 -0.00 -0.02 0.03 0.01 0.01 -0.03 0.00 -0.13 0.22 0.15 0.04 -0.28 0.09 0.15 -0.28 -0.16 0.14 -0.25 -0.10 0.07 -0.18 -0.06 0.09 -0.26 -0.12 -0.05 0.34 -0.08 -0.04 0.29 -0.03 -0.09 0.29 -0.06 -0.05 0.19 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.03 0.02 0.02 0.01 -0.00 0.01 -0.01 -0.02 0.05 -0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.01 -0.03 -0.02 0.01 0.01 -0.01 0.01 -0.02 0.03 -0.05 0.01 -0.02 0.04 -0.02 0.04 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.04 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.00 0.00 0.04 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.02 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 0.08 -0.05 0.00 -0.11 0.14 0.07 -0.22 0.27 0.05 0.06 -0.05 -0.20 -0.09 -0.21 0.23 -0.01 0.14 0.02 0.02 -0.07 -0.01 0.07 -0.01 -0.03 -0.09 -0.11 -0.01 0.06 -0.09 -0.09 -0.09 0.16 -0.43 0.01 -0.22 0.09 -0.17 0.15 -0.03 -0.04 0.05 0.04 0.11 -0.06 -0.27 0.09 0.11 0.03 0.03 -0.10 -0.02 -0.02 0.05 0.03 -0.05 -0.04 0.06 0.03 -0.04 0.02 -0.19 0.10 -0.02 -0.02 0.02 0.06 0.01 -0.11 0.03 0.01 0.02 0.14 -0.14 0.15 0.00 0.01 0.00 -0.00 0.06 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.06 -0.04 -0.10 -0.03 -0.08 -0.12 0.09 -0.15 0.18 -0.04 -0.08 0.24 -0.04 -0.08 0.12 -0.03 -0.13 -0.04 0.12 0.05 0.05 0.03 -0.11 0.04 0.32 0.11 0.09 0.05 0.04 0.26 -0.09 0.21 -0.04 -0.05 -0.08 0.09 -0.12 0.10 -0.08 0.04 0.12 0.05 -0.06 -0.02 -0.30 0.00 0.05 -0.37 0.03 0.10 0.02 -0.07 -0.02 -0.05 0.04 0.15 -0.04 -0.21 0.22 0.02 0.17 -0.02 -0.01 0.00 0.00 -0.02 0.01 -0.02 -0.00 -0.03 -0.02 -0.14 -0.12 0.09 -0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.09 0.03 0.06 0.08 -0.07 0.07 0.05 -0.07 -0.01 0.20 0.08 0.14 -0.09 0.03 -0.27 -0.05 0.11 -0.12 0.01 -0.04 -0.23 0.02 0.19 -0.07 -0.07 -0.06 -0.03 -0.24 0.09 -0.21 0.08 0.03 0.09 -0.08 0.12 -0.10 -0.02 0.06 0.02 0.02 -0.12 0.01 0.06 -0.08 -0.08 -0.26 -0.01 0.15 0.04 -0.04 0.13 0.00 -0.43 0.17 -0.09 0.13 -0.12 -0.05 -0.27 0.04 0.00 0.00 0.01 -0.03 0.01 -0.03 0.01 -0.02 -0.01 0.14 0.09 -0.05 -0.03 0.08 0.01 0.01 0.02 -0.03 0.03 -0.08 0.01 -0.03 0.09 0.01 0.03 -0.08 -0.02 -0.03 -0.02 0.05 0.02 0.01 -0.05 0.03 -0.05 -0.03 0.01 -0.06 0.01 -0.04 0.05 0.05 -0.05 0.12 0.01 0.03 -0.03 -0.04 -0.02 0.12 0.02 -0.00 0.07 -0.03 -0.03 0.12 0.02 -0.06 0.12 0.00 -0.00 -0.05 0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.02 0.01 -0.01 0.01 -0.00 0.01 0.02 -0.01 -0.02 -0.00 0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.01 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.32 0.87 0.09 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.09 -0.01 -0.09 -0.06 0.02 0.18 -0.10 -0.00 0.04 0.16 0.01 -0.00 0.14 0.02 0.06 0.13 -0.00 0.11 -0.06 -0.01 0.10 -0.05 -0.03 0.15 -0.10 0.01 0.06 0.04 0.28 -0.07 0.15 -0.02 -0.10 -0.13 -0.11 -0.12 -0.07 -0.00 -0.03 -0.12 -0.30 0.07 0.20 0.35 0.06 0.03 0.36 -0.06 0.04 -0.00 -0.05 0.07 0.01 -0.12 0.05 0.01 -0.03 0.03 0.02 -0.17 0.10 0.03 0.01 0.04 -0.14 0.02 -0.09 -0.12 -0.07 0.01 -0.12 -0.22 0.21 -0.00 0.02 0.00 0.06 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 0.05 -0.05 0.16 -0.05 0.01 0.23 0.22 0.01 0.03 0.05 -0.01 -0.05 -0.05 -0.11 0.14 0.00 0.11 -0.08 -0.03 0.08 0.04 -0.21 -0.14 0.09 0.11 0.25 -0.12 -0.00 0.02 0.05 0.06 -0.14 0.11 -0.08 -0.02 -0.34 0.05 -0.31 -0.02 -0.02 0.02 0.00 0.07 -0.02 -0.10 0.05 0.07 0.04 0.01 -0.05 0.06 0.00 -0.07 -0.06 -0.01 0.14 -0.13 -0.06 0.08 -0.07 0.31 -0.20 0.01 -0.04 0.02 0.03 -0.01 -0.12 -0.04 0.06 0.09 0.02 -0.16 0.27 -0.01 0.03 0.00 0.00 0.11 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.03 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.00 -0.04 0.02 -0.00 0.01 -0.00 0.06 0.06 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 -0.02 0.00 -0.01 -0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.02 -0.02 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 0.06 -0.03 0.02 -0.02 0.02 0.02 0.01 0.02 0.06 -0.04 0.01 -0.63 -0.02 -0.23 0.12 -0.04 -0.01 0.02 0.00 0.01 -0.00 0.00 0.00 -0.26 0.66 0.07 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.04 0.00 -0.03 -0.01 -0.02 0.03 0.05 0.03 0.08 -0.02 0.01 -0.04 -0.02 -0.01 0.00 0.01 -0.07 -0.03 0.01 -0.02 0.03 0.02 0.01 -0.00 0.01 -0.02 0.03 -0.04 0.01 -0.00 0.04 -0.02 0.04 0.00 0.01 -0.02 -0.03 -0.03 0.02 0.07 -0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 -0.01 -0.01 -0.02 0.03 -0.03 0.00 0.00 -0.01 0.03 -0.03 -0.08 -0.04 0.04 0.16 -0.01 -0.00 0.67 0.24 0.05 -0.02 0.02 -0.04 0.01 0.00 0.00 0.19 0.23 -0.57 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.06 0.01 0.04 -0.01 0.00 0.00 -0.01 0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.11 -0.03 -0.08 0.19 -0.56 0.30 0.09 0.63 -0.11 0.26 0.09 0.19 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 0.01 0.01 -0.02 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 0.00 0.03 0.00 -0.01 0.00 -0.13 -0.02 -0.06 -0.14 0.50 0.41 0.30 0.04 0.14 0.44 -0.41 -0.26 0.01 0.01 -0.00 -0.01 0.03 0.00 -0.02 -0.01 0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 -0.01 -0.01 0.00 0.01 0.05 -0.10 -0.02 0.02 -0.06 -0.01 0.02 -0.11 0.00 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.05 0.11 0.06 -0.02 0.13 -0.03 0.05 -0.02 -0.12 0.09 -0.16 0.14 -0.14 0.31 0.24 0.01 -0.32 -0.04 -0.05 -0.08 0.09 0.07 -0.25 -0.10 0.20 -0.12 -0.04 -0.02 0.39 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.18 0.48 0.05 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.02 0.00 -0.02 -0.02 0.02 0.03 -0.01 -0.00 0.01 -0.02 -0.05 -0.01 -0.04 -0.03 -0.00 0.01 -0.00 0.00 -0.03 -0.00 0.04 -0.03 0.00 0.05 -0.02 -0.00 0.01 0.01 0.07 -0.01 0.03 -0.01 -0.03 -0.03 -0.03 -0.02 -0.02 0.00 -0.00 0.01 0.02 0.01 -0.02 -0.03 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.00 0.02 0.01 -0.05 -0.00 0.02 0.04 -0.05 -0.01 -0.06 0.02 0.02 -0.04 -0.08 -0.14 -0.16 0.63 -0.11 0.58 0.36 -0.05 -0.05 0.05 -0.00 0.01 -0.00 -0.07 0.12 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.13 0.04 -0.08 -0.08 -0.01 0.09 -0.18 -0.14 -0.00 -0.02 -0.04 0.06 -0.20 0.07 0.13 -0.11 0.02 -0.09 -0.12 0.00 0.05 0.04 -0.09 -0.25 0.13 -0.04 0.31 0.05 0.00 -0.06 -0.14 -0.04 0.08 -0.15 0.07 -0.01 0.20 -0.06 0.19 -0.00 0.03 -0.06 -0.11 -0.08 0.08 0.21 -0.04 -0.07 0.03 -0.04 0.11 0.09 -0.01 -0.04 -0.06 -0.11 0.23 -0.18 -0.05 0.07 -0.08 0.27 -0.22 0.00 -0.01 -0.01 -0.05 -0.03 0.06 -0.20 0.04 0.06 0.10 0.05 -0.08 -0.00 -0.00 -0.00 -0.12 0.01 0.20 0.02 -0.04 0.00 0.01 0.01 -0.03 -0.02 0.04 0.01 -0.02 -0.00 0.03 -0.01 -0.02 0.03 0.03 0.03 -0.06 0.04 0.01 -0.06 -0.03 -0.07 0.08 -0.11 0.30 -0.13 0.21 -0.38 -0.24 0.07 0.33 -0.04 -0.07 0.01 0.09 0.10 -0.24 -0.20 0.25 -0.22 -0.08 -0.07 0.47 -0.14 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.02 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.01 -0.00 -0.02 0.00 0.01 -0.00 -0.01 -0.01 0.02 0.02 -0.02 0.02 0.01 0.01 -0.04 0.01 0.08 -0.10 0.12 -0.02 0.03 -0.04 -0.07 0.07 -0.13 -0.05 0.12 -0.05 0.09 -0.11 -0.23 -0.22 -0.02 0.29 -0.10 0.01 -0.07 0.00 0.09 -0.28 0.10 0.14 0.12 0.02 0.01 0.01 0.04 -0.00 0.01 -0.02 -0.02 -0.03 0.04 -0.01 0.03 0.01 -0.10 0.02 0.03 0.19 -0.06 -0.23 0.12 0.16 0.24 0.03 -0.25 0.07 0.02 0.05 -0.01 -0.31 0.17 -0.14 0.12 -0.06 -0.10 -0.05 -0.12 -0.02 0.01 -0.00 -0.07 0.03 -0.10 0.17 -0.13 -0.13 -0.06 0.05 -0.07 0.00 -0.01 0.00 -0.06 0.07 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.06 0.13 0.14 0.00 -0.12 -0.07 0.14 0.17 0.03 -0.06 -0.09 -0.04 -0.19 0.09 0.10 0.14 -0.02 -0.20 -0.03 -0.07 -0.08 -0.02 0.00 -0.09 0.05 -0.04 0.01 -0.00 0.10 0.05 0.35 -0.07 0.18 -0.05 -0.12 -0.20 -0.17 -0.17 -0.10 0.02 0.07 0.01 0.10 -0.15 -0.04 0.09 -0.13 -0.16 -0.21 0.02 0.10 0.02 0.03 0.03 0.02 -0.15 0.00 -0.04 0.10 -0.07 -0.06 -0.08 -0.05 -0.00 -0.02 -0.01 0.08 0.03 -0.20 0.00 -0.12 -0.08 -0.38 -0.03 -0.09 -0.00 0.01 -0.00 -0.10 0.02 0.14 0.04 -0.06 -0.03 0.03 -0.07 -0.01 0.00 -0.07 0.02 0.02 0.02 -0.04 -0.02 -0.01 0.04 -0.00 0.15 -0.05 -0.09 0.11 0.09 0.00 -0.12 0.04 -0.09 0.33 -0.13 0.17 -0.33 -0.17 0.06 0.34 -0.07 0.07 -0.09 -0.07 -0.13 0.25 0.22 -0.26 0.25 0.11 0.08 -0.40 0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.14 0.01 -0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 0.00 -0.01 -0.01 0.05 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 0.00 -0.04 0.00 0.02 -0.02 -0.02 0.01 -0.04 0.01 0.00 -0.02 0.00 -0.02 0.03 0.01 -0.02 0.03 0.01 0.00 0.02 -0.01 -0.01 -0.04 0.03 -0.01 0.03 -0.02 -0.17 0.15 -0.28 -0.03 0.00 -0.00 -0.37 0.02 -0.03 0.58 -0.01 0.10 -0.01 -0.02 -0.01 -0.01 0.19 -0.03 0.02 0.10 0.01 0.02 -0.04 -0.02 -0.11 0.02 -0.07 -0.00 0.02 0.04 0.10 0.06 0.06 0.01 0.05 -0.00 0.02 -0.09 0.01 0.07 -0.07 -0.10 -0.07 0.01 0.06 0.01 0.01 0.02 0.02 -0.05 -0.01 -0.01 0.04 -0.02 -0.04 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.02 -0.02 0.23 -0.22 0.35 0.01 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.26 -0.09 0.02 0.02 -0.04 -0.06 0.30 -0.03 -0.01 0.03 0.01 0.01 -0.03 -0.00 0.03 -0.17 0.02 -0.08 0.14 0.06 -0.04 0.09 0.04 0.02 -0.25 -0.00 0.10 -0.10 -0.14 0.06 -0.23 0.03 0.02 -0.09 0.01 -0.13 0.19 0.05 -0.09 0.21 0.08 0.02 0.17 -0.10 -0.01 0.02 -0.03 0.01 -0.01 0.00 0.13 -0.12 0.20 0.02 -0.00 0.01 0.24 -0.01 0.02 -0.31 0.01 -0.06 0.00 0.01 0.01 0.00 0.04 0.01 -0.01 -0.21 0.01 -0.02 0.02 0.02 0.07 -0.01 0.04 0.04 -0.03 -0.03 -0.07 -0.05 -0.04 -0.01 -0.03 0.00 -0.00 0.05 -0.01 -0.03 0.04 0.06 0.04 -0.01 -0.04 0.01 -0.01 -0.01 -0.02 -0.00 0.05 0.01 -0.02 0.00 0.02 0.05 -0.00 0.01 0.00 -0.00 -0.04 0.01 -0.01 -0.07 -0.03 -0.00 -0.14 0.13 -0.20 0.02 0.01 -0.06 0.02 -0.00 0.04 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 0.00 0.02 -0.01 0.05 0.04 0.02 0.01 -0.02 0.03 -0.14 0.21 -0.25 0.00 -0.00 -0.01 0.02 0.02 0.02 -0.22 -0.01 -0.01 0.01 -0.03 0.00 0.01 -0.54 0.03 -0.02 0.63 -0.07 0.00 -0.00 -0.03 -0.07 -0.04 0.06 0.01 0.07 0.05 0.05 -0.02 0.04 0.00 -0.01 -0.01 -0.04 -0.00 0.04 -0.05 0.02 0.01 0.01 -0.01 -0.00 -0.06 0.00 0.01 0.03 0.10 -0.16 0.09 0.03 -0.05 0.02 -0.07 0.10 -0.00 -0.01 0.00 0.03 0.00 -0.04 -0.03 -0.01 0.00 0.08 -0.05 0.05 -0.00 0.01 -0.00 -0.03 0.01 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 0.09 -0.00 -0.01 -0.03 0.01 -0.18 0.19 -0.28 -0.07 -0.02 0.00 0.71 -0.00 0.10 -0.07 0.02 -0.08 0.00 -0.02 -0.01 -0.02 0.22 0.02 0.02 -0.20 0.02 0.01 -0.01 -0.03 -0.08 -0.01 0.01 -0.01 0.01 0.00 0.08 -0.03 0.07 0.01 -0.02 0.04 0.08 -0.02 -0.04 -0.04 -0.07 -0.03 0.09 0.05 -0.13 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.03 0.02 -0.03 -0.03 0.05 -0.05 0.01 -0.01 -0.00 0.03 -0.01 -0.01 -0.07 0.02 0.02 0.14 -0.20 0.29 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.03 -0.05 -0.02 0.01 -0.01 0.15 -0.16 0.27 -0.08 0.01 0.01 0.29 -0.06 -0.02 0.44 0.03 0.01 -0.01 -0.00 0.01 0.00 -0.11 -0.02 0.02 0.30 0.02 -0.03 0.01 -0.01 0.14 -0.06 0.06 0.15 0.02 0.04 0.03 -0.02 0.09 -0.06 0.02 0.05 0.25 -0.04 -0.27 0.29 -0.17 -0.06 0.25 0.11 -0.13 -0.01 -0.02 0.02 0.04 0.09 -0.08 0.02 0.06 -0.10 -0.04 0.09 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.02 -0.00 0.01 0.00 -0.00 0.07 -0.11 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.04 -0.02 0.02 -0.04 0.10 -0.06 0.14 -0.00 -0.00 -0.01 -0.03 0.01 0.00 -0.04 -0.00 -0.00 -0.00 0.05 -0.02 -0.02 -0.32 0.04 0.02 -0.24 0.03 -0.08 -0.00 -0.05 0.25 -0.16 0.10 0.39 0.07 0.14 0.17 -0.00 0.31 0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.05 -0.05 -0.11 -0.17 0.14 -0.03 -0.16 0.27 0.12 -0.27 0.10 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.17 -0.17 0.25 -0.00 0.01 -0.00 -0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.01 0.01 -0.02 0.11 -0.05 0.15 0.04 -0.01 -0.00 -0.10 0.07 0.06 -0.21 -0.04 0.04 -0.01 -0.03 -0.00 0.03 0.25 -0.09 -0.03 0.07 -0.04 -0.07 0.00 -0.03 0.21 -0.09 0.04 0.33 -0.01 0.04 0.13 -0.03 0.27 0.02 -0.01 -0.02 -0.12 0.05 0.12 -0.11 0.08 0.03 -0.13 -0.05 0.05 0.01 -0.07 0.07 0.13 0.22 -0.15 0.03 0.21 -0.36 -0.15 0.37 -0.12 -0.01 -0.00 0.01 0.03 0.01 -0.02 0.03 -0.02 -0.01 0.12 -0.09 0.13 0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.03 0.03 -0.01 0.03 -0.04 -0.04 -0.05 -0.10 0.02 0.02 0.25 -0.06 -0.01 0.43 0.04 0.03 -0.01 0.03 0.01 0.03 -0.15 -0.05 -0.03 -0.02 -0.01 -0.02 0.02 -0.02 0.03 -0.05 0.08 0.09 0.02 0.01 0.00 -0.08 0.05 0.12 -0.00 -0.02 -0.26 0.08 0.37 -0.39 0.02 -0.11 -0.40 -0.03 -0.07 -0.00 -0.01 -0.01 -0.03 0.03 0.06 0.01 0.01 -0.04 0.06 0.04 0.06 0.01 0.00 -0.00 -0.03 -0.01 0.03 -0.01 0.01 0.01 -0.17 0.15 -0.19 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.03 0.03 -0.01 -0.05 0.00 0.00 -0.02 0.01 -0.05 -0.02 -0.03 0.06 -0.02 0.08 -0.14 0.19 -0.25 0.03 0.01 0.01 -0.07 -0.08 -0.08 -0.02 0.04 -0.08 0.01 -0.06 0.02 -0.03 0.41 0.06 0.04 0.18 0.04 -0.06 0.03 -0.05 0.07 -0.09 0.10 0.34 -0.03 -0.04 0.09 -0.25 0.27 -0.02 0.01 0.00 0.05 -0.10 -0.05 0.02 0.01 0.01 0.12 -0.01 0.07 0.01 0.05 -0.01 0.01 -0.13 -0.03 -0.05 -0.08 0.20 -0.06 -0.20 -0.08 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.02 0.01 -0.12 0.23 -0.32 -0.01 0.02 0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.00 0.02 -0.03 0.05 -0.03 -0.05 0.01 0.00 -0.01 0.01 0.03 0.03 -0.04 -0.06 0.02 -0.04 0.20 -0.12 0.34 -0.02 -0.01 0.02 0.17 0.00 0.05 -0.02 0.01 -0.04 0.00 -0.10 0.04 0.05 0.31 -0.08 -0.05 0.44 -0.06 0.01 -0.02 0.04 0.03 0.11 -0.16 -0.09 -0.11 -0.09 -0.01 0.09 -0.03 0.04 -0.01 -0.02 -0.10 0.09 0.12 -0.12 0.06 0.02 -0.19 -0.04 0.00 0.01 0.07 -0.01 0.02 -0.16 -0.07 -0.09 -0.09 0.26 -0.08 -0.33 -0.09 -0.01 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 0.01 0.19 -0.10 0.10 -0.01 0.02 0.00 -0.00 -0.01 -0.01 0.04 -0.08 -0.02 -0.06 0.17 0.02 0.02 -0.09 0.01 -0.01 0.00 0.02 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.05 -0.02 -0.02 0.31 0.09 -0.20 0.23 0.25 -0.16 0.27 0.01 0.01 -0.05 0.01 -0.17 0.26 -0.03 -0.04 0.31 0.06 0.01 0.34 -0.18 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.04 -0.02 -0.01 0.05 -0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.04 -0.02 -0.02 0.01 -0.04 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.05 0.01 0.03 -0.01 0.02 0.02 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.16 -0.43 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.04 -0.00 -0.03 0.07 -0.47 0.26 0.65 0.08 0.27 -0.03 0.43 -0.09 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.02 0.00 -0.02 0.00 -0.02 -0.02 -0.03 -0.22 0.30 0.36 0.13 -0.27 -0.11 0.46 0.31 0.25 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.07 0.02 -0.01 0.01 0.01 0.02 -0.06 -0.05 0.00 0.03 -0.05 -0.00 0.00 -0.01 -0.07 0.02 0.11 0.10 0.01 0.10 -0.00 -0.01 -0.01 0.06 -0.09 0.11 -0.07 0.13 0.14 -0.02 0.13 -0.08 0.01 0.01 -0.01 0.00 -0.15 0.03 -0.13 0.05 0.00 0.08 -0.04 0.11 -0.00 0.00 0.01 0.07 -0.05 -0.12 0.06 -0.03 0.05 -0.09 0.03 -0.09 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 0.04 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.02 -0.03 -0.01 -0.02 0.01 -0.03 -0.00 -0.01 -0.12 0.18 0.04 0.27 -0.15 -0.15 0.29 0.01 0.27 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.13 -0.03 0.00 -0.01 -0.00 -0.03 0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 0.02 0.10 -0.05 -0.17 -0.14 -0.03 -0.13 0.00 0.02 0.02 -0.09 0.17 -0.21 0.12 -0.24 -0.25 0.04 -0.22 0.15 -0.01 -0.02 0.01 0.01 0.28 -0.06 0.22 -0.04 0.03 -0.16 0.04 -0.15 -0.01 0.00 -0.02 -0.09 -0.05 0.14 0.09 0.03 -0.07 0.15 0.07 0.14 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 0.01 -0.06 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.03 0.01 -0.02 0.02 0.01 -0.00 -0.04 0.01 -0.05 0.08 -0.31 -0.14 0.26 0.34 0.26 0.27 -0.18 -0.02 0.02 0.01 0.03 -0.04 -0.28 0.31 -0.02 -0.15 0.03 -0.33 0.22 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.02 -0.01 0.01 0.01 0.04 -0.08 -0.06 0.02 0.04 -0.08 -0.01 -0.01 -0.01 -0.04 0.02 0.05 0.05 0.04 0.05 -0.00 -0.00 0.00 0.03 -0.00 -0.01 -0.03 0.01 0.01 0.01 0.04 -0.01 0.00 0.00 -0.01 0.04 -0.12 -0.02 -0.09 0.11 0.07 0.06 -0.07 0.17 -0.01 0.00 -0.00 -0.02 -0.11 0.01 0.14 -0.01 -0.02 0.04 0.08 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.01 -0.01 -0.00 0.01 0.01 0.03 -0.01 0.05 -0.03 0.33 0.11 -0.21 -0.27 -0.28 -0.20 0.17 -0.01 -0.00 0.02 -0.03 0.05 -0.28 0.21 0.16 -0.07 -0.03 -0.14 0.06 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.12 0.00 -0.02 0.01 0.01 0.06 -0.10 -0.08 0.02 0.05 -0.09 -0.01 -0.01 -0.01 -0.05 -0.00 0.07 0.07 0.05 0.07 -0.00 -0.00 0.01 0.04 0.08 -0.14 0.00 -0.10 -0.11 0.04 0.01 0.07 0.00 0.01 -0.02 0.05 -0.25 -0.02 -0.17 0.15 0.08 0.14 -0.10 0.27 -0.02 0.00 -0.01 -0.04 -0.12 0.03 0.18 0.00 -0.04 0.08 0.10 0.08 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.02 0.08 0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.02 0.01 0.14 0.04 -0.07 -0.09 -0.13 -0.06 0.07 -0.01 0.00 0.01 -0.01 0.01 -0.18 0.17 0.06 -0.07 -0.00 -0.14 0.08 -0.01 -0.00 0.00 -0.02 -0.03 -0.01 0.13 0.31 0.08 -0.00 -0.01 0.01 -0.02 -0.08 -0.05 0.03 0.04 -0.10 -0.00 -0.01 0.00 -0.00 0.13 -0.00 0.02 -0.01 0.03 0.01 -0.01 -0.03 -0.04 -0.22 0.34 -0.05 0.29 0.31 -0.09 0.07 -0.20 0.00 -0.02 0.00 0.01 0.27 -0.06 0.17 0.05 0.09 -0.21 -0.01 -0.06 -0.00 0.01 0.00 0.00 -0.09 -0.02 0.09 -0.01 0.01 -0.00 0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.25 0.02 -0.18 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.01 0.02 -0.02 -0.12 -0.22 0.01 -0.01 -0.01 0.22 -0.06 -0.09 0.02 -0.02 -0.00 -0.03 0.04 0.16 -0.26 0.09 0.13 -0.07 0.26 -0.22 0.00 -0.00 0.01 -0.03 -0.01 -0.00 0.07 0.20 0.06 -0.03 0.00 0.02 0.05 -0.18 -0.13 0.08 0.09 -0.19 -0.01 0.00 -0.01 -0.04 -0.00 0.05 0.06 -0.02 0.06 0.01 0.00 0.01 -0.06 0.06 -0.06 0.03 -0.07 -0.07 -0.00 -0.08 0.03 0.01 -0.01 -0.03 0.11 0.04 -0.14 0.04 0.28 0.24 -0.09 -0.14 0.30 -0.01 -0.01 -0.01 -0.05 -0.09 0.06 0.18 0.02 -0.09 0.10 0.15 0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.21 -0.00 -0.09 -0.02 0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.04 0.01 -0.01 -0.01 0.05 -0.02 -0.01 -0.00 -0.01 0.00 -0.03 0.05 -0.05 0.06 0.04 -0.02 0.02 0.00 0.02 -0.01 -0.01 0.00 -0.05 -0.02 -0.01 0.21 0.39 0.20 0.01 0.01 -0.01 -0.02 0.07 0.04 -0.03 -0.04 0.11 -0.00 0.01 -0.02 -0.08 -0.03 0.14 0.11 -0.03 0.10 0.01 0.01 0.02 -0.10 0.06 -0.04 0.05 -0.08 -0.07 -0.04 -0.12 -0.01 0.00 0.03 0.01 -0.10 -0.33 0.18 -0.27 -0.19 -0.24 0.24 0.08 -0.09 0.00 -0.01 -0.00 -0.02 0.06 0.05 -0.07 0.01 -0.02 0.02 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 0.40 0.02 -0.24 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.03 0.00 -0.02 0.04 0.03 -0.02 -0.26 -0.31 0.07 -0.09 -0.11 0.34 -0.18 -0.11 0.00 -0.05 0.02 -0.17 0.26 -0.30 0.19 0.41 -0.03 -0.01 0.12 -0.07 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.05 -0.13 -0.04 0.02 -0.00 0.01 -0.04 0.00 0.01 -0.06 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.04 0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.04 -0.02 0.01 -0.01 0.02 0.02 0.01 0.04 0.01 -0.00 -0.00 0.02 -0.07 0.08 0.07 0.04 -0.16 -0.12 -0.02 0.09 -0.22 -0.01 0.01 0.01 0.05 -0.12 -0.11 0.11 -0.05 0.07 -0.07 0.02 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.12 -0.01 0.07 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.09 -0.10 0.03 -0.03 -0.04 0.11 -0.06 -0.03 -0.00 -0.01 0.00 -0.06 0.09 -0.02 0.06 0.05 -0.02 0.06 0.05 0.02 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.05 0.00 -0.01 -0.01 -0.03 0.06 0.22 0.17 0.02 -0.12 0.24 0.00 -0.05 0.01 0.07 0.17 -0.13 -0.10 0.13 -0.11 -0.00 -0.00 -0.01 0.01 -0.11 0.16 -0.02 0.14 0.15 -0.04 0.04 -0.08 -0.01 0.00 -0.01 0.06 -0.12 -0.06 -0.06 0.11 0.08 0.08 -0.06 0.18 0.01 0.00 -0.03 -0.21 0.17 0.41 -0.24 0.13 -0.17 0.29 -0.11 0.27 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.06 0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.07 0.06 -0.03 0.03 0.04 -0.07 0.06 0.02 0.01 0.00 -0.01 0.04 -0.06 0.13 -0.15 -0.06 0.06 -0.03 0.06 -0.07 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.07 -0.11 -0.09 -0.09 0.07 -0.13 -0.01 -0.04 0.01 0.03 0.16 -0.08 -0.04 0.09 -0.03 -0.01 -0.02 -0.01 0.20 -0.05 -0.02 -0.11 0.06 0.06 0.07 0.24 0.02 -0.01 0.01 0.02 -0.09 -0.06 0.13 -0.04 -0.23 -0.21 0.10 0.12 -0.24 -0.03 0.02 -0.02 -0.15 -0.29 0.20 0.37 0.03 -0.13 0.26 0.22 0.26 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.03 0.00 0.00 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.02 -0.05 -0.00 -0.01 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.00 0.11 0.09 -0.04 0.05 0.06 -0.11 0.09 0.03 0.00 -0.02 0.01 -0.07 0.10 -0.08 0.05 0.13 -0.01 0.02 0.07 -0.03 -0.00 -0.00 -0.02 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.00 -0.01 -0.01 0.01 0.14 0.12 0.01 -0.07 0.13 -0.00 -0.01 -0.06 -0.25 0.06 0.42 0.36 0.11 0.32 -0.01 -0.01 0.01 0.20 0.05 -0.16 -0.11 -0.06 -0.08 0.10 0.20 0.09 0.00 -0.02 0.00 -0.01 0.24 -0.03 0.14 0.02 0.06 -0.20 0.00 -0.08 0.00 -0.01 -0.01 -0.05 0.11 0.11 -0.12 0.04 -0.06 0.07 -0.05 0.07 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.03 0.03 -0.06 -0.04 0.10 0.01 0.00 -0.01 -0.01 0.04 -0.09 -0.01 -0.04 0.12 0.01 0.03 -0.09 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.03 -0.00 -0.01 0.03 0.00 -0.02 0.04 0.02 -0.01 -0.23 -0.18 0.09 -0.10 -0.13 0.23 -0.18 -0.06 -0.01 0.05 -0.01 0.17 -0.25 0.19 -0.10 -0.34 -0.00 -0.02 -0.17 0.09 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.02 -0.09 -0.00 0.01 -0.01 -0.00 -0.01 0.05 0.05 -0.02 -0.03 0.05 -0.01 -0.01 -0.04 -0.19 0.04 0.30 0.26 0.09 0.24 0.00 0.00 0.00 -0.04 0.01 -0.00 0.03 -0.01 -0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.12 0.02 0.06 -0.04 -0.01 -0.10 0.03 -0.09 -0.01 -0.00 -0.01 -0.05 -0.06 0.07 0.10 0.02 -0.06 0.09 0.07 0.09 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.06 -0.01 0.05 0.10 -0.27 -0.03 -0.00 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.04 0.01 0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.00 -0.09 -0.08 0.03 -0.04 -0.05 0.09 -0.07 -0.02 -0.00 0.01 -0.00 0.01 -0.02 -0.01 0.04 -0.04 -0.02 0.02 -0.05 0.05 -0.01 -0.00 0.01 -0.00 -0.04 0.03 -0.01 0.22 -0.07 -0.01 0.01 0.02 -0.01 -0.16 -0.13 0.02 0.07 -0.15 0.01 0.02 0.01 0.08 -0.07 -0.12 -0.12 -0.08 -0.12 -0.03 -0.03 -0.00 0.43 0.02 -0.22 -0.25 -0.02 -0.05 0.20 0.48 0.14 -0.00 0.00 -0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 0.02 -0.01 0.03 0.02 -0.01 0.00 0.02 0.22 0.02 -0.24 0.03 -0.00 -0.05 -0.11 -0.05 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.08 0.05 -0.16 0.02 -0.10 -0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.03 0.03 -0.04 -0.03 0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.02 0.00 0.14 -0.02 -0.01 -0.01 -0.05 0.08 0.39 0.30 0.07 -0.20 0.42 -0.01 0.02 0.02 0.06 -0.04 -0.10 -0.08 -0.07 -0.04 -0.01 -0.01 -0.00 0.16 -0.00 -0.06 -0.09 -0.00 -0.02 0.07 0.17 0.05 -0.00 -0.00 -0.01 0.05 -0.03 -0.06 -0.00 0.10 0.08 0.01 -0.05 0.12 -0.02 0.02 0.00 0.07 -0.33 -0.19 0.35 -0.11 0.11 -0.08 0.14 -0.07 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.01 0.00 0.04 0.06 -0.15 0.00 -0.02 -0.00 0.00 0.00 0.01 -0.23 -0.24 0.47 -0.01 0.04 0.00 0.26 0.05 -0.47 0.15 0.15 -0.30 -0.17 -0.03 0.30 -0.01 -0.03 0.03 0.03 -0.01 -0.04 0.01 -0.01 -0.01 0.01 0.08 -0.00 -0.07 0.08 0.09 -0.03 0.07 -0.02 -0.00 -0.01 0.01 -0.06 0.06 0.02 -0.03 0.07 0.04 -0.00 0.13 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.22 0.02 0.00 0.01 0.00 -0.21 -0.24 0.45 0.04 0.02 -0.07 -0.29 -0.03 0.51 0.14 0.14 -0.28 0.18 0.03 -0.32 0.02 0.01 -0.04 0.02 0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.09 0.00 0.07 -0.09 -0.09 0.04 -0.08 0.03 -0.00 -0.02 0.01 -0.06 0.05 0.01 -0.02 0.07 0.04 -0.00 0.12 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.04 0.02 -0.09 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.01 0.00 0.01 -0.51 -0.10 -0.07 0.19 -0.30 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.64 0.25 0.36 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.06 -0.06 -0.05 0.70 0.11 0.04 -0.20 0.27 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.51 0.19 0.28 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.08 -0.06 0.02 -0.46 -0.10 0.15 -0.46 0.73 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.03 0.03 0.61 0.09 -0.07 -0.07 -0.34 0.27 -0.28 -0.11 -0.57 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.03 -0.00 -0.04 0.02 0.55 0.32 0.02 -0.25 0.04 -0.55 -0.27 0.15 0.31 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.02 0.02 -0.00 0.03 0.01 0.00 -0.01 0.00 -0.09 0.00 -0.05 0.01 0.08 0.06 0.07 -0.00 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.00 0.02 -0.00 0.05 0.02 -0.01 -0.03 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.07 -0.02 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.00 -0.02 0.08 -0.01 -0.08 -0.00 0.00 -0.00 0.01 0.03 0.02 -0.00 -0.03 0.02 0.02 -0.00 -0.01 0.04 -0.01 -0.02 -0.40 -0.07 -0.37 -0.07 -0.36 0.39 -0.04 0.54 0.21 0.00 -0.01 0.01 -0.11 0.00 -0.06 0.01 0.09 0.06 0.07 -0.00 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.01 -0.00 -0.01 -0.04 0.00 -0.04 0.10 0.52 0.32 -0.08 -0.46 0.40 0.38 -0.10 -0.27 -0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 -0.02 0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.04 -0.00 0.02 -0.01 -0.04 -0.02 -0.03 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.09 0.05 0.00 -0.04 0.01 -0.09 -0.04 0.02 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.04 -0.02 0.01 0.03 -0.03 -0.03 0.01 0.02 0.01 -0.00 -0.00 -0.09 -0.01 -0.08 -0.02 -0.08 0.09 -0.01 0.11 0.04 -0.01 0.04 -0.03 0.53 -0.02 0.27 -0.06 -0.46 -0.30 -0.37 0.02 0.35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 -0.01 -0.36 0.09 0.28 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.00 0.06 -0.26 -0.01 -0.12 0.56 -0.03 -0.53 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.02 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.03 0.00 0.02 0.01 0.04 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.03 0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.27 -0.15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.02 0.01 0.52 -0.13 -0.40 -0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.04 -0.02 -0.02 0.00 0.04 -0.17 -0.01 -0.08 0.37 -0.03 -0.35 0.01 0.00 0.00 -0.01 -0.04 -0.03 -0.00 0.00 -0.01 -0.05 0.01 0.04 -0.01 0.00 0.00 0.08 0.01 0.07 0.01 0.04 -0.05 0.00 -0.08 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.07 0.41 0.22 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.03 0.01 -0.04 -0.06 -0.04 -0.32 0.37 -0.03 0.80 0.32 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.03 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.05 -0.39 0.09 0.29 0.00 0.01 -0.00 -0.00 -0.04 0.05 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.06 0.00 0.03 0.01 0.00 -0.01 0.00 0.04 0.00 -0.05 -0.28 -0.18 -0.04 -0.20 0.19 0.09 -0.02 -0.06 0.00 -0.01 0.01 -0.05 -0.01 -0.04 0.02 0.07 -0.08 -0.00 0.06 0.03 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.00 -0.03 -0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.12 0.62 0.33 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.02 -0.14 0.03 0.10 -0.00 -0.01 0.00 0.01 0.06 -0.08 -0.00 0.05 0.02 0.03 0.00 0.01 -0.24 -0.01 -0.13 -0.07 0.01 0.07 -0.01 -0.05 0.01 0.06 0.31 0.20 0.06 0.32 -0.29 0.05 -0.02 -0.04 0.01 0.02 0.02 -0.16 -0.02 -0.14 0.00 -0.01 0.01 0.02 -0.18 -0.07 -0.04 -0.02 -0.03 0.39 -0.02 0.20 0.03 0.31 0.20 0.08 -0.01 -0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.06 0.02 0.05 0.00 0.02 -0.01 -0.02 -0.15 0.18 0.00 -0.11 -0.05 -0.01 0.00 -0.00 0.07 0.00 0.04 0.01 -0.00 -0.01 -0.02 -0.06 0.01 0.07 0.36 0.23 0.06 0.36 -0.32 0.06 -0.02 -0.04 -0.01 -0.03 -0.00 0.07 0.01 0.06 0.03 0.14 -0.16 -0.02 0.25 0.10 0.04 0.02 0.03 -0.36 0.02 -0.18 -0.04 -0.31 -0.20 -0.06 0.01 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.17 0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.04 0.05 -0.00 0.08 0.03 0.01 -0.00 -0.00 -0.06 -0.00 -0.03 -0.04 0.00 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.05 -0.06 0.52 0.08 0.46 -0.02 -0.07 0.06 -0.05 0.53 0.21 -0.02 -0.02 -0.02 0.25 -0.01 0.13 0.02 0.21 0.13 0.03 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.02 -0.05 0.69 0.11 -0.09 -0.01 -0.02 0.01 0.29 0.11 0.63 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.10 0.02 0.08 -0.00 -0.04 0.02 0.03 0.25 -0.29 -0.01 0.20 0.09 -0.01 0.00 0.00 0.07 0.00 0.03 0.03 -0.00 -0.03 -0.01 -0.01 0.01 0.01 0.06 0.04 0.01 0.09 -0.08 0.05 -0.01 -0.03 -0.01 0.06 -0.05 0.24 0.05 0.21 -0.10 -0.43 0.49 0.02 -0.27 -0.12 0.02 0.01 0.02 -0.19 0.01 -0.10 -0.02 -0.18 -0.12 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.13 0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 -0.05 0.60 0.35 0.01 0.28 -0.05 0.65 0.02 -0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.00 0.00 0.05 0.00 0.01 -0.46 -0.01 -0.24 -0.09 0.01 0.09 0.01 0.01 -0.01 -0.01 -0.04 -0.03 -0.01 -0.07 0.06 -0.07 0.02 0.05 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 0.03 0.01 -0.04 0.04 0.06 0.07 0.00 0.04 -0.06 -0.42 -0.27 0.47 -0.01 -0.45 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.00 0.07 -0.03 -0.06 -0.43 0.51 0.02 -0.35 -0.15 0.03 0.00 0.01 -0.27 -0.01 -0.14 -0.08 0.00 0.08 0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.01 -0.03 0.03 -0.03 0.01 0.02 -0.00 0.04 -0.02 0.08 0.02 0.07 -0.06 -0.26 0.30 0.02 -0.24 -0.10 0.02 -0.01 -0.01 -0.05 0.00 -0.03 0.01 0.08 0.05 -0.14 0.00 0.13 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.02 0.00 0.03 -0.01 -0.03 -0.19 0.22 0.01 -0.15 -0.06 -0.06 -0.00 -0.01 0.54 0.01 0.28 0.17 -0.01 -0.17 -0.02 -0.00 0.02 -0.01 -0.03 -0.02 0.02 0.10 -0.08 0.20 -0.05 -0.14 -0.00 0.02 -0.01 0.01 0.00 0.01 -0.02 -0.09 0.10 0.01 -0.10 -0.04 -0.05 0.01 0.02 0.29 -0.01 0.16 -0.02 -0.08 -0.05 0.34 -0.01 -0.33 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.10 -0.02 -0.07 -0.00 -0.00 0.00 0.00 0.03 -0.04 -0.00 0.02 0.01 0.02 0.00 0.00 -0.21 -0.00 -0.11 -0.06 0.00 0.06 -0.05 0.02 0.07 -0.07 -0.33 -0.20 0.03 0.20 -0.16 0.66 -0.16 -0.45 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.03 -0.03 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.07 0.00 -0.04 0.00 0.00 0.00 -0.06 0.00 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.10 -0.05 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.06 0.07 0.31 0.04 -0.03 0.15 0.69 -0.56 -0.13 -0.05 -0.25 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.06 -0.01 -0.08 -0.24 -0.14 -0.02 0.15 -0.02 0.30 -0.56 0.30 0.63 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.02 -0.08 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.41 -0.24 0.88 0.00 0.00 0.00 6 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 5 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 5 1 1 1 1 1 12.00000 12.00000 12.00000 15.99491 15.99491 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 14.00307 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 11.00931 1.00783 1.00783 1.00783 1.00783 1.00783 246.18766 3598.52297 6068.78587 8353.37996 0.99983 -0.01756 0.00557 0.01757 0.99984 -0.00237 -0.00553 0.00247 0.99998 asymmetric 1 0.02407 0.01427 0.01037 0.50152 0.29738 0.21605 957566.0 34.94 46.36 51.58 57.98 72.16 82.56 104.81 128.50 148.19 187.85 192.66 202.82 217.08 247.88 251.98 330.54 335.66 348.40 378.86 392.92 421.77 450.91 457.33 473.52 527.85 535.29 550.41 556.19 570.76 648.64 697.46 773.13 849.92 964.29 1025.61 1054.82 1108.12 1141.29 1158.52 1158.86 1176.27 1263.93 1266.42 1275.57 1377.17 1398.59 1404.85 1412.82 1513.46 1544.04 1553.61 1569.56 1586.26 1593.92 1625.38 1636.27 1668.55 1694.57 1696.75 1697.75 1708.15 1712.26 1730.23 1746.60 1748.92 1766.47 1771.20 1908.98 1912.11 1930.36 1970.55 1989.14 1994.73 2013.13 2043.08 2058.14 2062.77 2069.25 2102.62 2105.96 2107.57 2110.31 2110.97 2112.34 2118.05 2122.56 2126.75 2129.52 2140.79 2145.90 2154.21 2157.80 2173.07 2582.18 2645.57 3470.50 3519.91 3563.18 4411.89 4415.56 4417.89 4420.82 4421.55 4439.37 4444.15 4479.21 4535.31 4551.10 4552.13 4556.40 4558.21 4560.90 4562.11 4575.43 4583.00 4588.84 4596.53 4621.82 4623.14 4692.11 0.364718 0.387010 0.387954 0.310692 -813.503293 -813.481001 -813.480057 -813.557319 242.852 78.938 162.611 0.000 0.000 1.377 0.889 2.981 42.403 0.889 2.981 33.567 241.075 72.977 85.263 1 0.593 1.985 6.249 2 0.594 1.983 5.688 3 0.594 1.982 5.476 4 0.594 1.981 5.244 5 0.595 1.978 4.811 6 0.596 1.975 4.545 7 0.599 1.967 4.075 8 0.602 1.957 3.675 9 0.605 1.947 3.397 10 0.612 1.923 2.938 11 0.613 1.919 2.889 12 0.615 1.912 2.791 13 0.618 1.902 2.661 14 0.626 1.877 2.410 15 0.627 1.873 2.380 16 0.652 1.796 1.881 17 0.654 1.790 1.853 18 0.658 1.776 1.787 19 0.670 1.740 1.640 20 0.676 1.723 1.577 21 0.688 1.687 1.456 22 0.701 1.648 1.344 23 0.704 1.639 1.321 24 0.712 1.617 1.264 25 0.740 1.540 1.093 26 0.744 1.530 1.071 27 0.752 1.507 1.029 28 0.755 1.499 1.013 29 0.763 1.477 0.975 30 0.810 1.359 0.793 31 0.841 1.284 0.697 32 0.892 1.167 0.571 33 0.948 1.052 0.466 0.707835e+25 24.849932 57.219083 0.482124e+10 9.683159 22.296298 0.200000e+01 0.301030 0.693147 0.151829e+09 8.181353 18.838262 0.483493e+07 6.684390 15.391376 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5059 -0.2327 7.2484 10.4370 -96.1113 -88.8018 -115.2131 -7.7030 9.3583 1.3375 3.9308 11.2403 -15.1710 -7.7030 9.3583 1.3375 -63.1360 22.9929 29.7658 23.9668 -40.9366 30.9395 -10.7709 3.6564 23.8777 13.8802 -3829.8125 -1940.3803 -669.7866 -78.8090 133.5843 -95.0774 38.0405 -10.9802 -19.0325 -944.0077 -808.9084 -489.1461 26.2300 3.1240 -6.2507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -813.8680109 0.758002 0. 0.750053 2.821E-9 8.012E-6 0.3647176 0.3870097 -813.4810012 -813.480057 -813.5573187 3.9682269,7.2794291,-11.247656,-6.3611221,6.3849861,2.4780756 C01 [X(C11H25B1N1O4)] -2.9035786 -0.4492101 2.8685782 1.1215516 -0.600181 -0.6637082 -0.3650396 1.9144241 0.123176 -0.7584175 0.0560197 1.3260707 0.0750466 0.3860298 0.0594659 0.3668065 -0.5882305 -0.1136751 0.1394362 -0.0646806 0.0991054 0.9761404 -0.3361724 -0.3959768 -0.5136187 2.1817025 -0.3133384 -0.5389969 -0.3516312 1.2562005 -0.6517408 0.0697999 0.2321942 -0.1477643 -0.9623047 0.2888771 0.3710503 0.2094855 -0.9310736 -0.7578474 -0.0213081 0.3377236 0.1535896 -0.7925011 0.0093036 0.4248364 0.1995713 -1.033003 -0.6641562 0.3240423 0.1165235 0.4475807 -1.9568556 0.2398757 0.1311955 0.2228672 -0.6872868 -0.9454946 0.6356858 0.4551783 0.4829687 -1.4938587 -0.3638965 0.4367735 -0.3495501 -0.8577104 0.4803148 -0.2803468 -0.0518989 -0.3043501 0.8428313 0.123684 -0.1199115 0.2461607 0.3623706 -0.104846 0.0471378 0.0117576 -0.0526785 -0.0248572 -0.0100456 0.0339266 -0.0716371 0.0810285 0.0842163 -0.0049493 0.0359963 0.0372027 -0.0654167 0.0435494 0.0219071 0.0896065 0.0194241 0.0078444 0.036629 -0.0885026 0.0609599 -0.0067526 0.0133598 -0.0393828 -0.1092149 -0.0468718 0.3885044 -0.2302914 -0.023168 -0.1961717 0.9757125 0.1043105 0.030558 -0.0330032 0.2927887 -0.0727312 -0.0918052 -0.0239376 0.0170424 -0.074287 -0.0399474 -0.0198861 0.017725 0.0964516 0.04972 0.054698 -0.0433358 0.034793 -0.0187304 -0.0754329 -0.1014875 0.0371633 -0.0496257 0.0208616 0.0743972 0.084708 0.0239576 0.0187944 -0.0045994 0.095319 -0.0408048 0.0036112 -0.9721702 -0.0168281 0.1296951 0.0028753 -0.6892992 0.025128 0.0727403 -0.0179593 -0.833063 0.24971 -0.0849584 0.0364618 -0.0496188 0.4101273 -0.2796775 -0.0046878 -0.2424567 0.4500637 -0.0974144 0.0093991 0.102317 0.0696371 0.0361567 0.0049694 0.0964814 0.0473162 -0.0273945 0.6350494 0.0387095 0.102823 0.0911942 0.1436212 0.0523688 0.2727227 0.0661589 0.2793472 0.0107374 -0.0264113 0.005346 -0.0062749 0.0162604 0.1141288 -0.0084323 0.0837742 -0.0022213 0.012474 0.0500881 0.0155033 0.0134894 -0.0716764 -0.1036166 0.0024601 -0.0500426 0.0632907 0.1541169 0.0099512 -0.0884013 -0.0629071 0.583937 0.1535855 -0.1154851 0.1564333 0.2198969 -0.0032966 0.0252745 -0.1032992 0.0571584 0.0415265 -0.0053062 -0.0598223 -0.0131769 0.045233 -0.0277377 0.0069141 0.1551051 -0.0281969 -0.0260277 0.0366959 0.1177534 -0.0013157 -0.0417287 -0.0385251 0.0132057 -0.0249463 0.0316119 0.0047328 0.0927938 -0.0303628 0.0698389 -0.0372748 0.0340567 -0.0028758 -0.04528 -0.0440733 -0.0625465 -0.1348054 -0.0414864 -0.0984154 0.0466593 0.061713 -0.0248732 -0.0017735 -0.0034018 -0.0450254 0.1325514 -0.0239337 0.1192909 -0.0110653 0.0000407 0.0195237 0.0109247 0.0123294 0.1185493 -0.0578596 0.0516487 -0.028332 0.0379659 -0.1768363 -0.0181057 -0.013272 -0.022445 0.0694776 -0.0184331 -0.0497844 -0.0212919 -0.0112384 -0.0728878 -0.0255111 -0.0770432 -0.0222701 0.1029008 -0.0199057 -0.0953486 -0.0216917 0.0003497 0.0720153 0.0175375 0.0182271 -0.0085127 -0.0159462 0.1059459 0.0693792 0.1018463 -0.0254369 0.0724026 -0.0003684 0.0247449 0.0412437 -0.0874658 -0.0819106 0.0612379 -0.0746554 0.0423369 0.0738572 0.021019 0.0312152 0.0131842 -0.1132134 0.0123043 0.0311254 -0.0171009 0.0047458 -0.0970841 0.0176331 -0.0963784 -0.0333333 0.0763084 0.0098302 -0.0900787 0.0444806 0.030747 0.110188 -0.0091284 -0.0144639 0.0048368 -0.0930902 -0.0658351 -0.0182043 -0.0974701 0.0082998 -0.0032851 -0.0239911 0.0881362 -0.0015071 0.0936051 0.0305738 0.0832164 0.055701 -0.0033041 1.1024781 0.1165459 -0.0860463 0.1038139 0.6255276 0.060809 -0.0551754 0.070344 0.7265021 -0.2554752 -0.0287582 0.0301773 0.0388395 -0.5492393 -0.1346248 0.0180117 -0.06943 -0.1944643 -0.2924431 0.0573012 -0.0905698 0.0221535 -0.271633 0.1787554 -0.0435558 0.1342933 -0.4302728 0.0670358 -0.0162951 -0.0419255 -0.0227645 -0.066897 -0.0257872 -0.0605752 -0.0901467 -0.0229359 0.1274336 0.0364069 0.0469962 0.0330435 0.0683713 0.0109507 0.0538092 0.0152816 0.0749998 -0.753537 -0.2247702 -0.157293 -0.2753833 -0.248712 -0.1188301 -0.340574 -0.1793512 -0.3215174 199.408597|-5.6767567|213.4942642|-3.5703121|-0.2232523|182.7430835 0.000016809 -0.000001404 -0.000035906 -0.000001851 -0.000013278 0.000019285 -0.000010221 0.000010687 -0.000033912 -0.000009112 -0.000005637 0.000021176 -0.000004409 -0.000004321 0.000019942 0.000006493 -0.000010480 0.000006668 0.000001329 0.000016409 0.000014322 -0.000002712 0.000001297 0.000000778 -0.000000323 -0.000002454 -0.000000689 -0.000001093 -0.000002394 -0.000002220 -0.000000786 -0.000001746 -0.000001223 0.000001752 -0.000014185 0.000004282 0.000001508 0.000001443 0.000003000 0.000003873 0.000000496 0.000000203 0.000002176 0.000001149 0.000000797 0.000015691 -0.000007586 -0.000016740 -0.000001047 -0.000001311 0.000006673 0.000000190 0.000000118 -0.000001290 -0.000004280 -0.000000096 -0.000004303 0.000001884 0.000015214 0.000004036 0.000000834 0.000001744 0.000001118 -0.000004473 0.000011165 0.000004171 -0.000000796 -0.000000032 -0.000001552 0.000000267 0.000001338 -0.000000305 0.000001868 0.000004298 0.000001808 -0.000001851 -0.000006918 -0.000000937 0.000000524 -0.000002019 -0.000001513 0.000000366 -0.000002643 -0.000000438 0.000002230 0.000002846 -0.000001556 -0.000000022 0.000002113 -0.000000985 -0.000001663 0.000001610 -0.000000603 0.000000569 0.000002131 0.000000564 0.000003583 -0.000013259 -0.000004022 -0.000001697 -0.000002590 0.000000510 -0.000005823 -0.000001046 -0.000001537 0.000001854 0.000002486 0.000001049 -0.000017574 0.000016947 0.000017105 0.000000993 -0.000008228 -0.000002860 -0.000002940 0.000004188 -0.000003798 -0.000000912 0.000000998 -0.000002614 0.000002206 0.000005506 -0.000001351 0.000006583 -0.000002553 -0.000007134 220.9329999999999 AuxInfo=1/0/N:1;2;3;8;12;17;19;22;25;29;33;37;16;4;5;6;7;9;10;11;13;14;15;18;20;21;23;24;26;27;28;30;31;32;34;35;36;38;39;40;41;42/rA:42nC0C0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1336,1.9848,.127;2.392,.6011,.5334;3.1669,-.3563,-.2623;2.5793,2.548,-.8454;3.7247,-.1384,-1.3123;3.1624,-1.5536,.3356;1.3033,2.5702,1.0004;3.8283,-2.608,-.345;4.8924,-2.3709,-.484;3.7193,-3.4961,.2858;3.3697,-2.7844,-1.3285;.9675,3.9276,.747;1.8642,4.5622,.7886;.4991,4.0355,-.2412;.2631,4.2199,1.5325;-1.6583,-.5631,-.2371;-1.5669,-1.6587,.784;-2.429,-1.5601,1.4599;-2.9045,-.7722,-1.0458;-2.879,-.0346,-1.8562;-2.7902,-1.7569,-1.5199;-1.6719,.7572,.4698;-.7047,.85,.9767;-2.4487,.7177,1.2493;-.2923,-1.7073,1.6069;-.1623,-.8125,2.2321;-.3644,-2.5678,2.2872;.601,-1.8364,.9836;-4.2281,-.6892,-.3029;-5.0348,-.8484,-1.0322;-4.3351,-1.458,.4743;-4.3925,.2967,.1551;-1.8762,1.9718,-.415;-2.8572,1.9794,-.9108;-1.824,2.8683,.2182;-1.0953,2.0464,-1.1833;-.4018,-.6568,-1.2697;-.2569,-1.8438,-1.5547;-.6613,.0218,-2.2568;-1.685,-2.6,.2302;1.9831,.2618,1.4849;.5849,-.2112,-.6879;