Gaussian 16 GINC-A1 ERMJ26 Fragmented nitrene ES64L-G16RevC.01 20-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 58 58 270 (6D, 7F) 6-31G(d) 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] RB3LYP 6-31G(d) FOpt # opt=calcfc freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethanoate) 202.1445999999999 0 1 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3506,2.2828,.0075;-3.5874,-.7417,.3406;-3.8177,1.0501,-.4013;-1.3436,2.6903,.4703;-3.3852,1.9655,-.5431;-2.4967,-1.2373,.091;-1.6334,-1.8623,1.1664;-1.8645,-1.1905,-1.2873;-.2798,-1.1154,1.2213;-1.4525,-2.9172,.9147;-2.1631,-1.8181,2.1219;-.4732,-.518,-1.2351;-1.749,-2.2272,-1.6364;-2.5351,-.6713,-1.9777;.4361,-1.1289,-.1471;.3617,-1.5698,1.9843;-.453,-.0767,1.5312;.0101,-.5995,-2.2149;-.5984,.5523,-1.0396;.6113,-2.1821,-.414;1.7842,-.4315,-.0819;2.9668,-1.1476,-.301;1.8753,.9392,.2073;4.2116,-.5182,-.235;2.9131,-2.2108,-.5262;3.1173,1.5703,.2738;.9736,1.5219,.3787;4.2904,.8445,.0533;5.1173,-1.0935,-.4092;3.1677,2.6325,.4981;5.2572,1.3381,.1053; g16 Output=Unc_TS2_Conf1_3_Fragmented_Nitrene_Solv.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethano 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32205,71=1,72=118,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 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 Fragmented nitrene Add virtual bond connecting atoms H3 and O2 Dist= 3.69D+00. 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 1 1 2 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 4 5 3 6 5 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.1808 1.2142 1.9529 1.2237 1.0223 1.5141 1.5171 1.547 1.0994 1.0933 1.5463 1.1 1.0936 1.5445 1.0955 1.0977 1.5439 1.0955 1.0952 1.1005 1.5192 1.3999 1.4038 1.3964 1.0882 1.3947 1.0872 1.3951 1.087 1.397 1.0869 1.0867 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 3 2 1 2 2 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 6 5 3 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 113.5275 145.5233 122.1138 122.0414 122.9687 114.8624 108.9523 109.1048 109.1338 109.1073 111.9234 108.5789 110.9567 107.6402 109.4327 109.033 111.5072 108.1505 111.7132 109.6871 109.2001 110.0018 109.3565 106.7514 112.436 109.5364 109.1598 109.9358 109.1627 106.4257 110.3612 107.2738 111.6709 107.5501 111.7921 107.9694 120.54 120.9752 118.4834 121.0077 119.3749 119.6174 120.6215 120.1317 119.2464 120.0262 119.7783 120.1955 120.3488 119.5581 120.093 119.5123 120.2525 120.2351 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 A55 A56 4 4 1 1 5 5 6 6 -1 -2 185.1673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1422 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 6 3 3 2 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 2 2 2 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 3 6 6 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 5 7 8 1 9 10 11 9 10 11 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 -44.2505 130.4304 -45.2528 -10.6642 -120.3268 120.6464 2.1521 55.6821 -63.3447 178.161 122.7926 -117.9829 -0.6721 -53.1748 66.0496 -176.6396 -56.7636 -179.0065 64.3305 62.2616 -59.9813 -176.6443 -177.5465 60.2106 -56.4524 50.9741 173.5175 -70.3195 -67.4109 55.1325 171.2956 173.2401 -64.2165 51.9465 56.7137 -60.1735 -178.2868 178.7759 61.8887 -56.2246 -64.2895 178.8234 60.71 -53.4399 63.2757 -178.3703 -175.7577 -59.0421 59.3119 67.852 -175.4324 -57.0784 115.7025 -63.8676 -120.0975 60.3325 -1.9937 178.4363 -179.5875 0.4222 -0.0069 -179.9973 179.5868 -0.6315 0.0081 179.7899 0.0151 -179.963 -179.9946 0.0274 -0.0177 179.9463 -179.8013 0.1627 -0.0242 -179.981 179.9538 -0.0031 0.0255 179.9824 -179.9382 0.0187 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 270 A 270 A 508 270 1049.1879721419 31 1.00e+00 60 F Berny optimization. local minimum Step number 56 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00011 0.00107 0.00298 0.00328 0.00555 0.00634 0.01052 0.01406 0.01672 0.01751 0.01776 0.01804 0.02174 0.02418 0.02450 0.02571 0.02665 0.02773 0.02836 0.03276 0.03814 0.03894 0.03973 0.04152 0.04490 0.04819 0.04920 0.05127 0.05180 0.05936 0.06049 0.06475 0.06864 0.07171 0.07526 0.07666 0.07941 0.08127 0.08707 0.11049 0.11245 0.11804 0.12267 0.12443 0.12755 0.13153 0.15671 0.17551 0.18161 0.19150 0.19248 0.19431 0.20397 0.21460 0.21702 0.23928 0.24305 0.25729 0.26878 0.29401 0.29813 0.30979 0.31596 0.32902 0.33152 0.33275 0.33405 0.33693 0.34053 0.34266 0.34620 0.34887 0.35639 0.35961 0.36010 0.36192 0.36446 0.42017 0.42311 0.42672 0.47318 0.47390 0.51243 0.83445 0.89199 1.05358 -2.43246635e-09 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 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 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 2.23226 2.28965 3.34620 2.32218 1.95642 2.85626 2.85836 2.91619 2.07910 2.06689 2.91662 2.07900 2.06645 2.91675 2.07031 2.07413 2.91634 2.07019 2.07408 2.07764 2.87031 2.64803 2.65338 2.64048 2.05602 2.63717 2.05463 2.63822 2.05455 2.64151 2.05458 2.05399 2.09390 3.10850 2.21848 2.11886 2.14706 2.01727 1.94397 1.86910 1.90632 1.90257 1.95299 1.88609 1.94315 1.86562 1.92067 1.90156 1.94797 1.88186 1.95052 1.90780 1.90514 1.92356 1.90904 1.86574 1.95140 1.90647 1.90497 1.92377 1.90963 1.86552 1.91634 1.87599 1.95457 1.87554 1.95567 1.88191 2.10419 2.11548 2.06351 2.11301 2.08209 2.08808 2.11042 2.08963 2.08314 2.09628 2.08993 2.09698 2.09838 2.08937 2.09544 2.08476 2.09968 2.09875 3.24865 3.22133 -0.44568 3.10403 -0.03462 -1.12354 -2.26525 1.93924 -0.09922 0.87360 -1.20509 3.03963 2.26622 -1.94210 0.09692 -0.87258 1.20228 -3.04188 -0.92312 -3.05724 1.19087 1.13551 -0.99861 -3.03369 -3.06254 1.08653 -0.94856 0.92179 3.05583 -1.19338 -1.13144 1.00260 3.03657 3.07560 -1.07354 0.96043 0.99046 -1.04460 -3.10848 3.11552 1.08047 -0.98341 -1.12126 3.12687 1.06299 -0.99031 1.04502 3.10925 -3.11442 -1.07908 0.98515 1.12216 -3.12569 -1.06146 2.05703 -1.08325 -2.06377 1.07914 -0.00333 3.13958 -3.14007 0.00115 0.00024 3.14146 3.14028 -0.00081 -0.00003 -3.14112 -0.00033 3.14142 -3.14155 0.00020 -0.00010 3.14145 3.14099 -0.00064 0.00020 3.14153 -3.14155 -0.00021 0.00002 -3.14132 -3.14154 0.00031 -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 -0.00001 -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 -0.00001 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 0.00006 -0.00000 -0.00000 0.00000 0.00001 -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 0.00003 -0.00028 0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00015 0.01653 0.00003 0.00003 -0.01727 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 0.00004 0.00005 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004 0.00005 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 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 0.00010 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00023 -0.00013 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 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 -0.00008 -0.00002 -0.00003 -0.00009 -0.00002 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00003 0.00004 0.00005 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00003 -0.00005 -0.00006 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 0.00002 0.00004 0.00004 0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00012 0.00010 0.00011 0.00009 0.00011 0.00008 -0.00002 -0.00003 -0.00000 -0.00001 0.00003 0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00016 -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 -0.00051 -0.00010 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00002 0.00007 0.01650 -0.00001 -0.00005 -0.01729 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00006 0.00006 0.00007 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00011 0.00010 0.00010 0.00009 0.00010 0.00009 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 2.23225 2.28966 3.34636 2.32217 1.95641 2.85626 2.85836 2.91618 2.07910 2.06689 2.91661 2.07900 2.06645 2.91675 2.07032 2.07413 2.91633 2.07019 2.07408 2.07764 2.87031 2.64803 2.65338 2.64048 2.05602 2.63717 2.05463 2.63822 2.05455 2.64151 2.05458 2.05399 2.09390 3.10799 2.21838 2.11886 2.14706 2.01726 1.94397 1.86910 1.90632 1.90257 1.95300 1.88609 1.94316 1.86561 1.92066 1.90157 1.94796 1.88187 1.95052 1.90780 1.90514 1.92356 1.90904 1.86575 1.95141 1.90647 1.90497 1.92377 1.90962 1.86552 1.91633 1.87600 1.95458 1.87554 1.95566 1.88191 2.10420 2.11548 2.06351 2.11301 2.08209 2.08808 2.11042 2.08962 2.08314 2.09628 2.08993 2.09698 2.09838 2.08937 2.09543 2.08476 2.09968 2.09875 3.24863 3.22140 -0.42918 3.10402 -0.03467 -1.14083 -2.26528 1.93921 -0.09924 0.87362 -1.20507 3.03966 2.26628 -1.94204 0.09699 -0.87257 1.20229 -3.04186 -0.92315 -3.05726 1.19084 1.13547 -0.99864 -3.03373 -3.06257 1.08650 -0.94859 0.92176 3.05581 -1.19341 -1.13147 1.00258 3.03654 3.07556 -1.07357 0.96039 0.99046 -1.04460 -3.10849 3.11552 1.08046 -0.98343 -1.12126 3.12687 1.06298 -0.99029 1.04505 3.10928 -3.11440 -1.07906 0.98517 1.12219 -3.12566 -1.06143 2.05714 -1.08315 -2.06367 1.07923 -0.00323 3.13967 -3.14009 0.00113 0.00024 3.14146 3.14030 -0.00078 -0.00002 -3.14109 -0.00033 3.14141 -3.14155 0.00019 -0.00010 3.14146 3.14097 -0.00065 0.00021 3.14153 -3.14154 -0.00021 0.00001 -3.14132 -3.14155 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000757 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.209564e-09 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 1 1 2 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 4 5 3 6 5 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.1813 1.2116 1.7707 1.2288 1.0353 1.5115 1.5126 1.5432 1.1002 1.0938 1.5434 1.1002 1.0935 1.5435 1.0956 1.0976 1.5433 1.0955 1.0976 1.0994 1.5189 1.4013 1.4041 1.3973 1.088 1.3955 1.0873 1.3961 1.0872 1.3978 1.0872 1.0869 -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 3 2 1 2 2 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 6 5 3 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 119.9717 178.1039 127.1093 121.4017 123.0173 115.5808 111.3813 107.0916 109.2241 109.0093 111.8983 108.0648 111.3344 106.8919 110.0464 108.9516 111.6105 107.8226 111.7568 109.309 109.1566 110.212 109.3799 106.8992 111.807 109.2325 109.1466 110.2241 109.4137 106.8866 109.7979 107.4864 111.9888 107.4606 112.0519 107.8257 120.5614 121.2081 118.2305 121.0667 119.2951 119.6381 120.9184 119.7267 119.3549 120.108 119.7439 120.1481 120.2285 119.7119 120.0596 119.4479 120.3027 120.2494 -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 A55 4 1 5 6 -1 186.1337 -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 6 3 3 2 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 2 2 2 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 3 6 6 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 5 7 8 1 9 10 11 9 10 11 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 -25.5355 177.8476 -1.9837 -64.3741 -129.7895 111.11 -5.685 50.0536 -69.0468 174.1582 129.8449 -111.2742 5.5533 -49.9954 68.8854 -174.287 -52.8907 -175.1667 68.2315 65.0598 -57.2161 -173.8179 -175.4705 62.2535 -54.3482 52.8147 175.0863 -68.3758 -64.827 57.4447 173.9825 176.219 -61.5094 55.0285 56.749 -59.8509 -178.1026 178.5061 61.9062 -56.3455 -64.2437 179.1564 60.9047 -56.7407 59.8755 178.1472 -178.443 -61.8268 56.4449 64.295 -179.0888 -60.8171 117.8592 -62.0654 -118.2455 61.8299 -0.1907 179.8848 -179.913 0.0657 0.0138 179.9925 179.9248 -0.0465 -0.0015 -179.9728 -0.0188 179.9899 -179.9974 0.0113 -0.0058 179.9919 179.9656 -0.0367 0.0112 179.9966 -179.9975 -0.0121 0.0009 -179.9845 -179.9967 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3506,2.2828,.0075;-3.5874,-.7417,.3406;-3.8177,1.0501,-.4013;-1.3436,2.6903,.4703;-3.3852,1.9655,-.5431;-2.4967,-1.2373,.091;-1.6334,-1.8623,1.1664;-1.8645,-1.1905,-1.2873;-.2798,-1.1154,1.2213;-1.4525,-2.9172,.9147;-2.1631,-1.8181,2.1219;-.4732,-.518,-1.2351;-1.749,-2.2272,-1.6364;-2.5351,-.6713,-1.9778;.4361,-1.1289,-.1471;.3617,-1.5698,1.9843;-.453,-.0767,1.5312;.0101,-.5994,-2.2149;-.5984,.5523,-1.0396;.6113,-2.1821,-.414;1.7842,-.4315,-.0819;2.9669,-1.1476,-.301;1.8753,.9392,.2073;4.2116,-.5182,-.235;2.9131,-2.2108,-.5263;3.1173,1.5703,.2738;.9736,1.5219,.3787;4.2904,.8445,.0533;5.1173,-1.0934,-.4092;3.1677,2.6325,.4981;5.2572,1.3381,.1053; 0.000000 3.284562 0.000000 1.959351 1.952940 0.000000 1.180762 4.102451 3.093689 0.000000 1.214208 2.854923 1.022275 2.391734 0.000000 3.524131 1.223728 2.686914 4.110902 3.383681 0.000000 4.363481 2.399172 3.963747 4.614698 4.543532 1.514107 0.000000 3.738589 2.412437 3.101645 4.292028 3.581449 1.517142 2.554572 0.000000 4.160509 3.443221 4.454126 4.022394 4.716885 2.491422 1.546993 2.968248 0.000000 5.354398 3.101658 4.802646 5.626124 5.449866 2.142644 1.099424 2.828463 2.171496 0.000000 4.617743 2.521998 4.163053 4.870874 4.786592 2.138467 1.093312 3.479332 2.202612 1.780453 0.000000 3.593500 3.497317 3.786776 3.736190 3.889262 2.524026 2.986800 1.546258 2.535447 3.367041 3.976868 0.000000 4.837883 3.081426 4.067677 5.365145 4.631589 2.126770 2.828865 1.099992 3.400181 2.659361 3.803092 2.170310 0.000000 3.564065 2.546932 2.663366 4.325902 3.119918 2.145123 3.481017 1.093562 3.939272 3.818661 4.273216 2.196962 1.776318 0.000000 4.407874 4.071431 4.786158 4.258503 4.932993 2.944482 2.558604 2.568446 1.544470 2.809331 3.518416 1.543938 2.863384 3.519772 0.000000 5.109509 4.356996 5.479287 4.832080 5.738082 3.444688 2.176046 3.975414 1.095505 2.500173 2.540727 3.488286 4.242287 4.989686 2.177842 0.000000 3.389693 3.418284 4.040507 3.094384 4.131752 2.756454 2.171434 3.343250 1.097722 3.073656 2.511188 2.801348 4.042051 4.123320 2.171231 1.760207 0.000000 4.338171 4.415087 4.545574 4.457070 4.571900 3.465311 3.966064 2.173501 3.486833 4.159997 5.001559 1.095549 2.465509 2.557294 2.176566 4.324190 3.810633 0.000000 2.676067 3.537438 3.319464 2.721443 3.163835 2.843331 3.430536 2.168378 2.827523 4.072614 4.249970 1.095165 3.066880 2.475533 2.166377 3.816994 2.650649 1.754467 0.000000 5.374572 4.502579 5.482980 5.323916 5.761183 3.287459 2.763820 2.806369 2.146168 2.562209 3.776257 2.149345 2.658412 3.824609 1.100546 2.487784 3.057618 2.471734 3.054806 0.000000 4.946880 5.397078 5.803246 4.453480 5.716692 4.359482 3.909673 3.916922 2.534966 4.200914 4.728634 2.536343 4.257263 4.723146 1.519152 2.754663 2.780733 2.779423 2.749875 2.133217 0.000000 6.335472 6.598089 7.132303 5.822767 7.078037 5.478349 4.881275 4.931228 3.585986 4.913241 5.712810 3.619782 5.018750 5.771482 2.535478 3.491080 4.024775 3.564492 4.018255 2.575203 1.399860 0.000000 4.438805 5.716998 5.726444 3.673780 5.411912 4.885173 4.591272 4.555852 3.145525 5.142588 5.251383 3.117543 5.153704 5.178784 2.544362 3.426933 2.864518 3.422447 2.797060 3.424374 1.403836 2.409308 0.000000 7.139132 7.823426 8.182711 6.453889 7.998467 6.754628 6.159150 6.203150 4.759231 6.257697 6.919628 4.790366 6.357142 6.969878 3.825570 4.566470 5.007235 4.645334 4.992985 3.970256 2.433825 1.396391 2.788956 0.000000 6.941495 6.720607 7.480155 6.567647 7.557162 5.531278 4.863916 4.944307 3.801131 4.651216 5.738864 3.851648 4.792457 5.844657 2.729443 3.636415 4.485303 3.724948 4.497693 2.304742 2.153616 1.088151 3.396766 2.153103 0.000000 5.520575 7.092461 6.987163 4.603601 6.565546 6.279577 5.928679 5.905750 4.432977 6.436684 6.540590 4.419180 6.461462 6.484162 3.827700 4.514319 4.127999 4.533847 4.070378 4.564366 2.431205 2.782036 1.394750 2.412056 3.870177 0.000000 3.430313 5.091985 4.877231 2.596741 4.477244 4.442874 4.344022 4.264749 3.039215 5.087122 4.902401 2.976360 5.052646 4.761775 2.755376 3.537107 2.432887 3.486436 2.328744 3.805188 2.164464 3.400199 1.087151 3.876009 4.302789 2.146824 0.000000 6.795162 8.041094 8.123454 5.943361 7.779971 7.099355 6.607453 6.619855 5.108117 6.919070 7.281257 5.119426 6.983210 7.280895 4.334772 4.999245 5.052976 5.054783 5.018053 4.786960 2.815654 2.417835 2.421939 1.395117 3.401175 1.396970 3.400908 0.000000 8.206238 8.744023 9.188509 7.538822 9.037023 7.631787 6.974676 7.037521 5.638060 6.945557 7.741794 5.680397 7.066628 7.822931 4.688649 5.345200 5.985523 5.439472 5.981259 4.635666 3.413970 2.153851 3.875903 1.086973 2.474003 3.400243 4.962975 2.157144 0.000000 5.551075 7.552589 7.218607 4.511770 6.668545 6.872164 6.610704 6.567092 5.143503 7.233169 7.131783 5.117176 7.235107 7.040416 4.693173 5.267047 4.638568 5.270299 4.568962 5.526999 3.411543 3.868869 2.149926 3.399157 4.957016 1.086857 2.462052 2.157628 4.301965 0.000000 7.666861 9.088910 9.093576 6.747789 8.689388 8.170448 7.671365 7.684575 6.158241 7.986398 8.311992 6.170830 8.051814 8.312493 5.421498 5.996022 6.053163 6.055517 6.018034 5.852023 3.902381 3.404341 3.406918 2.157544 4.299830 2.159029 4.296254 1.086727 2.489318 2.489148 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3506,2.2828,-.0075;3.5874,-.7417,-.3406;3.8177,1.0501,.4013;1.3436,2.6903,-.4703;3.3852,1.9655,.5431;2.4967,-1.2373,-.091;1.6334,-1.8623,-1.1664;1.8645,-1.1905,1.2873;.2798,-1.1154,-1.2213;1.4525,-2.9172,-.9147;2.1631,-1.8181,-2.1219;.4732,-.518,1.2351;1.749,-2.2272,1.6364;2.5351,-.6713,1.9778;-.4361,-1.1289,.1471;-.3617,-1.5698,-1.9843;.453,-.0767,-1.5312;-.0101,-.5994,2.2149;.5984,.5523,1.0396;-.6113,-2.1821,.414;-1.7842,-.4315,.0819;-2.9669,-1.1476,.301;-1.8753,.9392,-.2073;-4.2116,-.5182,.235;-2.9131,-2.2108,.5263;-3.1173,1.5703,-.2738;-.9736,1.5219,-.3787;-4.2904,.8445,-.0533;-5.1173,-1.0934,.4092;-3.1677,2.6325,-.4981;-5.2572,1.3381,-.1053; 0.8773819 0.3219968 0.2627760 -19.20155 -19.14941 -14.34784 -10.32789 -10.27964 -10.19183 -10.19022 -10.18840 -10.18729 -10.18705 -10.18686 -10.18400 -10.18351 -10.18246 -10.18224 -10.18059 -1.10260 -1.04625 -0.93255 -0.85495 -0.82620 -0.76003 -0.75087 -0.73738 -0.70188 -0.62469 -0.61068 -0.59558 -0.58544 -0.56393 -0.53006 -0.50923 -0.50293 -0.46984 -0.46280 -0.45604 -0.45184 -0.44937 -0.44353 -0.43482 -0.42216 -0.41869 -0.41045 -0.39809 -0.38723 -0.37142 -0.36309 -0.35390 -0.35076 -0.33910 -0.32580 -0.32150 -0.31690 -0.30933 -0.29295 -0.24900 -0.24598 -0.23779 -0.02584 0.00221 0.00471 0.02131 0.06625 0.08680 0.10443 0.10630 0.13254 0.14015 0.14403 0.15381 0.15754 0.16964 0.17715 0.18077 0.18250 0.18718 0.19707 0.19980 0.20735 0.22778 0.24064 0.24586 0.25437 0.25744 0.27808 0.28919 0.31519 0.31958 0.34041 0.34803 0.35937 0.38202 0.44204 0.47250 0.48099 0.51437 0.52288 0.53675 0.54336 0.54777 0.55342 0.56004 0.56979 0.57446 0.58424 0.58719 0.60195 0.60801 0.61102 0.61258 0.61458 0.62451 0.62695 0.63694 0.65401 0.66335 0.67280 0.68480 0.70497 0.71317 0.73215 0.74601 0.75271 0.76827 0.77567 0.78635 0.81095 0.82933 0.83689 0.83996 0.85268 0.85480 0.85878 0.86153 0.86759 0.88834 0.89560 0.89962 0.90970 0.91570 0.92449 0.94044 0.94906 0.95791 0.96901 0.98173 0.98983 1.00214 1.01271 1.02759 1.04599 1.06730 1.09722 1.09837 1.12398 1.13776 1.15360 1.18760 1.19536 1.22237 1.25672 1.26668 1.27362 1.32126 1.34406 1.35656 1.36840 1.42243 1.43083 1.43739 1.44000 1.45007 1.45792 1.47408 1.48706 1.50544 1.51121 1.51912 1.52636 1.52826 1.56751 1.61869 1.68101 1.69006 1.71180 1.72967 1.73693 1.76031 1.77658 1.80370 1.81544 1.82481 1.83973 1.85496 1.88431 1.89714 1.91521 1.92770 1.93678 1.95151 1.96593 1.97093 1.98336 1.98569 2.01712 2.02709 2.03411 2.04425 2.04579 2.06002 2.08348 2.10318 2.10995 2.14788 2.15062 2.15401 2.18927 2.21703 2.22110 2.26792 2.29959 2.31304 2.31644 2.32960 2.35129 2.36537 2.41552 2.43139 2.45283 2.48181 2.49082 2.54109 2.54886 2.58930 2.60363 2.63510 2.65342 2.67590 2.68048 2.72342 2.74458 2.75654 2.77292 2.78134 2.81824 2.91803 2.95232 2.96120 2.97069 2.99545 3.02411 3.08161 3.14586 3.41673 3.78179 4.07437 4.09776 4.12484 4.13954 4.18172 4.26737 4.28670 4.33770 4.37062 4.41081 4.55570 4.56279 4.63730 4.64538 4.72448 1-A. Mulliken charges: 1 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 C O H O N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.647473 -0.492416 0.405845 -0.426257 -0.660684 0.461615 -0.341334 -0.352369 -0.287419 0.175283 0.167100 -0.288382 0.179306 0.168227 -0.176052 0.160994 0.160505 0.160578 0.160779 0.140871 0.167409 -0.215889 -0.210378 -0.150531 0.143941 -0.157440 0.163833 -0.152467 0.148899 0.150484 0.148476 -0.00000 -1.8998 -3.9778 0.5163 4.4384 -101.8855 -91.1317 -94.2519 -5.2290 0.3195 -2.1482 -6.1291 4.6247 1.5044 -5.2290 0.3195 -2.1482 -65.8761 -20.9783 -3.2187 -10.3356 -6.0570 3.3889 18.5888 -4.7604 -1.6578 -2.6352 -3811.3743 -1248.7365 -409.8782 -32.1372 -9.1473 -54.7852 -10.1765 -8.3660 -2.9229 -844.4873 -747.2787 -282.7229 -49.7688 -11.6361 -5.5056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4146,2.3308,.0917;-3.5752,-.7007,.3422;-3.6664,.9833,-.5725;-1.5936,2.8385,.7697;-3.2519,1.9156,-.6863;-2.4902,-1.2197,.0968;-1.6388,-1.8449,1.1765;-1.8625,-1.2018,-1.2802;-.2792,-1.1092,1.2257;-1.4693,-2.9023,.9306;-2.1633,-1.7861,2.1342;-.4699,-.5348,-1.237;-1.7511,-2.2457,-1.6068;-2.5261,-.6913,-1.9841;.4359,-1.1384,-.1424;.3554,-1.5675,1.9923;-.4477,-.0678,1.5301;.0101,-.6319,-2.2171;-.5966,.5393,-1.0554;.6083,-2.1931,-.3996;1.7849,-.4421,-.0847;2.9674,-1.1541,-.3242;1.8794,.927,.2144;4.2125,-.5221,-.2682;2.9126,-2.2155,-.5575;3.1209,1.5614,.2719;.9761,1.5028,.4026;4.2934,.8391,.0307;5.1172,-1.0945,-.4583;3.173,2.622,.5053;5.2602,1.3339,.0757; 0.000000 3.255738 0.000000 1.955506 1.918581 0.000000 1.179534 4.078591 3.088593 0.000000 1.216026 2.829676 1.026570 2.391911 0.000000 3.551312 1.227494 2.585506 4.210118 3.320126 0.000000 4.383537 2.398971 3.894795 4.701227 4.495913 1.510462 0.000000 3.829633 2.411779 2.920579 4.538474 3.464253 1.513493 2.549324 0.000000 4.204751 3.436788 4.368767 4.185696 4.652116 2.485031 1.546698 2.965657 0.000000 5.383559 3.102951 4.710101 5.744337 5.385516 2.137447 1.098727 2.816758 2.172200 0.000000 4.602601 2.526450 4.153978 4.855192 4.779372 2.139760 1.093536 3.477101 2.198536 1.782198 0.000000 3.709282 3.487740 3.600545 4.082683 3.747910 2.515956 2.984620 1.544665 2.536059 3.361937 3.974774 0.000000 4.926373 3.084306 3.894186 5.614323 4.518358 2.121652 2.814256 1.099435 3.388404 2.636140 3.791638 2.169156 0.000000 3.667976 2.551883 2.469223 4.572893 3.001095 2.147248 3.479557 1.093807 3.940311 3.808004 4.276733 2.193254 1.777380 0.000000 4.496183 4.063967 4.638557 4.557022 4.818973 2.937066 2.557989 2.565407 1.544039 2.809375 3.515511 1.543739 2.855444 3.516415 0.000000 5.146036 4.350170 5.409261 4.970482 5.684962 3.436765 2.172412 3.970149 1.095585 2.497663 2.532174 3.489459 4.225039 4.988207 2.178919 0.000000 3.419220 3.404836 3.985733 3.215265 4.087720 2.748230 2.168347 3.344391 1.097956 3.071961 2.502150 2.806299 4.035048 4.130049 2.173494 1.762811 0.000000 4.470717 4.405569 4.339400 4.851434 4.412880 3.457090 3.963195 2.170022 3.487808 4.153487 4.999007 1.095635 2.465413 2.547529 2.177694 4.325970 3.816960 0.000000 2.798263 3.516071 3.139099 3.100185 3.013415 2.829743 3.428135 2.164300 2.832336 4.068218 4.246858 1.096659 3.064749 2.469687 2.171285 3.825388 2.659991 1.757669 0.000000 5.463075 4.503290 5.328529 5.615388 5.644871 3.285588 2.766774 2.804101 2.145751 2.566896 3.777325 2.148003 2.650816 3.819745 1.099228 2.485331 3.058703 2.469520 3.057459 0.000000 5.035462 5.383290 5.655683 4.786106 5.593712 4.349044 3.908990 3.912723 2.534302 4.203908 4.724240 2.533863 4.251163 4.717402 1.519124 2.761163 2.780675 2.780839 2.752657 2.132918 0.000000 6.425219 6.592112 6.974117 6.159572 6.945042 5.474279 4.893558 4.923839 3.597891 4.931054 5.724351 3.610001 5.010084 5.757426 2.538059 3.515688 4.035026 3.549895 4.013079 2.578892 1.400934 0.000000 4.519286 5.693704 5.601650 4.003005 5.302679 4.869856 4.581121 4.557073 3.135004 5.137085 5.233539 3.124507 5.153893 5.182665 2.544907 3.421364 2.852357 3.440471 2.809533 3.424545 1.404592 2.409293 0.000000 7.224050 7.813647 8.027236 6.788375 7.863459 6.748819 6.170490 6.196075 4.769886 6.275755 6.929703 4.781602 6.350326 6.955654 3.828581 4.591324 5.015755 4.633644 4.987396 3.974870 2.435855 1.397391 2.788587 0.000000 7.033363 6.722723 7.315425 6.899934 7.421731 5.532606 4.884549 4.934646 3.819768 4.678310 5.761440 3.837648 4.780320 5.825548 2.732382 3.668846 4.501259 3.699519 4.488990 2.309734 2.154004 1.088093 3.396767 2.154281 0.000000 5.591613 7.068273 6.864063 4.909757 6.454147 6.265014 5.922559 5.905810 4.427527 6.436515 6.526690 4.423236 6.462186 6.484794 3.830127 4.516434 4.119796 4.547902 4.077598 4.567357 2.434447 2.784407 1.395450 2.413397 3.872491 0.000000 3.504081 5.056993 4.772140 2.919252 4.385354 4.418220 4.317853 4.266594 3.012643 5.065908 4.865316 2.988460 5.052319 4.772307 2.750408 3.512719 2.401108 3.514694 2.351065 3.799824 2.162075 3.398958 1.087668 3.876204 4.300845 2.149647 0.000000 6.872071 8.023890 7.983928 6.261014 7.655294 7.089462 6.611190 6.616517 5.111989 6.929376 7.280502 5.117000 6.980890 7.273675 4.338247 5.014722 5.054555 5.056034 5.018151 4.791591 2.819137 2.420125 2.422560 1.396043 3.403409 1.398041 3.403433 0.000000 8.292306 8.738047 9.026740 7.874703 8.896818 7.628661 6.991351 7.028694 5.653024 6.969832 7.759204 5.668796 7.058129 7.804479 4.692080 5.376226 5.997948 5.421255 5.972729 4.641137 3.416024 2.154740 3.875827 1.087267 2.475234 3.401777 4.963459 2.157931 0.000000 5.610380 7.523611 7.115063 4.778827 6.572471 6.855446 6.599770 6.570004 5.134032 7.228341 7.110595 5.125575 7.238875 7.046540 4.695891 5.263220 4.625424 5.291846 4.580772 5.530065 3.415248 3.871584 2.152002 3.400671 4.959674 1.087198 2.467691 2.158519 4.303582 0.000000 7.739222 9.070516 8.956945 7.051235 8.565835 8.160247 7.675433 7.681130 6.162431 7.997577 8.311439 6.168361 8.049917 8.304762 5.425191 6.012326 6.054728 6.056787 6.017705 5.857054 3.906081 3.406815 3.407993 2.158834 4.302312 2.160227 4.299872 1.086944 2.490481 2.490034 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4401,2.2863,.0275;3.5573,-.7506,-.3316;3.6666,.8954,.6481;1.6321,2.8321,-.6362;3.2651,1.8287,.7948;2.4628,-1.2621,-.1142;1.6105,-1.8323,-1.2232;1.8248,-1.2877,1.258;.2624,-1.0747,-1.2537;1.4233,-2.8956,-1.0195;2.1432,-1.7446,-2.1742;.4428,-.5984,1.2307;1.6954,-2.3415,1.5433;2.4905,-.8148,1.9858;-.4636,-1.1456,.1072;-.373,-1.4934,-2.0419;.4488,-.025,-1.5164;-.0462,-.7259,2.2029;.5869,.4798,1.0916;-.6536,-2.2067,.3223;-1.8015,-.4272,.0669;-2.9963,-1.1298,.2703;-1.8732,.9537,-.1799;-4.2314,-.4773,.2299;-2.9591,-2.2001,.4627;-3.1047,1.6087,-.2217;-.96,1.5225,-.3392;-4.2896,.8956,-.0169;-5.1459,-1.0427,.3912;-3.1391,2.6781,-.4144;-5.2485,1.4063,-.0496; 0.8490245 0.3198546 0.2611100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3423,2.4015,-.0765;-3.5959,-.7788,.3635;-3.6528,.9297,-.3126;-1.399,3.014,.2818;-3.3519,1.8925,-.5182;-2.4948,-1.2613,.1005;-1.631,-1.8985,1.1592;-1.8739,-1.1851,-1.2751;-.2886,-1.1329,1.2229;-1.4378,-2.9439,.8839;-2.1517,-1.8761,2.1207;-.484,-.5128,-1.2228;-1.7593,-2.2173,-1.6352;-2.545,-.656,-1.9583;.428,-1.1351,-.1446;.3502,-1.5885,1.9875;-.4799,-.0972,1.5358;-.0107,-.5883,-2.208;-.6132,.5554,-1.0152;.6033,-2.1836,-.4206;1.7768,-.4377,-.0757;2.9608,-1.1468,-.3224;1.8748,.9276,.2417;4.2069,-.5165,-.2554;2.906,-2.2048,-.5704;3.1168,1.5611,.3107;.9723,1.5027,.4342;4.2896,.8411,.0622;5.1114,-1.0873,-.4518;3.169,2.6188,.558;5.2569,1.3343,.1159; 0.000000 3.446598 0.000000 1.984678 1.838324 0.000000 1.180428 4.383865 3.126792 0.000000 1.213786 2.823642 1.029461 2.389830 0.000000 3.670176 1.230559 2.512346 4.417226 3.326206 0.000000 4.530161 2.397373 3.775220 4.995636 4.488497 1.507678 0.000000 3.810386 2.411450 2.926240 4.503521 3.496928 1.511083 2.548228 0.000000 4.289312 3.435382 4.234354 4.395015 4.644170 2.478648 1.546653 2.958993 0.000000 5.505787 3.100928 4.619820 5.988433 5.387083 2.135973 1.098209 2.818671 2.171457 0.000000 4.812650 2.525314 4.005824 5.278405 4.754649 2.139397 1.093675 3.476453 2.197620 1.783114 0.000000 3.641428 3.502956 3.598629 3.942001 3.808711 2.520817 2.984854 1.544850 2.530595 3.355326 3.977243 0.000000 4.909463 3.072029 3.903651 5.583195 4.546949 2.113685 2.815468 1.099301 3.392300 2.641464 3.791736 2.168426 0.000000 3.595913 2.551562 2.539747 4.449796 3.036462 2.146477 3.478169 1.094057 3.929184 3.812916 4.275669 2.192949 1.777421 0.000000 4.492962 4.071490 4.576526 4.553590 4.857320 2.935848 2.553881 2.565069 1.543878 2.794849 3.512233 1.543232 2.859708 3.515367 0.000000 5.237358 4.343343 5.258882 5.210844 5.665832 3.429622 2.169677 3.969094 1.095566 2.500419 2.521971 3.486923 4.239046 4.982042 2.181108 0.000000 3.508801 3.398282 3.812930 3.478111 4.052949 2.734124 2.170624 3.320834 1.098770 3.073522 2.510318 2.789716 4.023387 4.097062 2.173774 1.765539 0.000000 4.349492 4.416164 4.377377 4.593795 4.491420 3.457284 3.959776 2.167536 3.484916 4.140722 4.997982 1.095622 2.457583 2.547441 2.179231 4.328086 3.804903 0.000000 2.697925 3.546425 3.142052 2.888682 3.087862 2.843491 3.432968 2.164756 2.822200 4.065934 4.255922 1.095817 3.063685 2.467532 2.167929 3.813202 2.636534 1.758913 0.000000 5.460618 4.496857 5.274368 5.614138 5.680492 3.274274 2.751229 2.804306 2.144867 2.538907 3.760708 2.148848 2.656820 3.822283 1.098344 2.493348 3.058441 2.473254 3.055468 0.000000 5.002792 5.401337 5.604085 4.704063 5.650541 4.353827 3.907887 3.914675 2.536793 4.187525 4.725030 2.536259 4.254792 4.719037 1.519899 2.759657 2.793789 2.786462 2.753373 2.131686 0.000000 6.385414 6.602699 6.931878 6.056862 7.008930 5.473179 4.883102 4.927837 3.598139 4.902303 5.712988 3.616533 5.014892 5.764570 2.538999 3.513594 4.048787 3.563288 4.018828 2.577258 1.401976 0.000000 4.478572 5.731916 5.555274 3.882366 5.369020 4.889259 4.595567 4.562565 3.144667 5.135628 5.253976 3.127849 5.159512 5.184816 2.548926 3.420936 2.875657 3.442945 2.812217 3.425654 1.405171 2.408472 0.000000 7.172054 7.831660 7.991781 6.646756 7.937669 6.752363 6.163782 6.201849 4.772316 6.249274 6.922903 4.789594 6.355505 6.964658 3.830741 4.588418 5.034888 4.648148 4.995944 3.973951 2.438028 1.398053 2.787678 0.000000 7.000449 6.721612 7.273852 6.818766 7.480058 5.523527 4.865162 4.938042 3.817093 4.640064 5.738514 3.844568 4.785339 5.834201 2.732370 3.667991 4.510227 3.715090 4.494599 2.307642 2.154615 1.088035 3.396282 2.154491 0.000000 5.536972 7.109014 6.827444 4.743893 6.529952 6.284958 5.935549 5.913006 4.437018 6.431866 6.545861 4.429276 6.468398 6.489969 3.834881 4.515074 4.145740 4.554628 4.084416 4.568986 2.437308 2.785327 1.395956 2.413553 3.873349 0.000000 3.472038 5.106666 4.719824 2.816097 4.444883 4.446537 4.344038 4.271590 3.026298 5.077722 4.901009 2.988052 5.057953 4.770234 2.754828 3.514998 2.425271 3.509897 2.347729 3.802084 2.161594 3.398013 1.087362 3.874976 4.300460 2.148891 0.000000 6.814435 8.055771 7.951690 6.093491 7.735260 7.102810 6.615296 6.624408 5.118976 6.914099 7.287732 5.125582 6.987481 7.282524 4.342762 5.012778 5.079339 5.068458 5.027934 4.792758 2.822889 2.421836 2.423013 1.396662 3.404656 1.398464 3.403071 0.000000 8.238319 8.750764 8.994309 7.729465 8.972725 7.628203 6.979462 7.034322 5.653881 6.937069 7.745472 5.677389 7.062851 7.815033 4.693625 5.373021 6.016052 5.437694 5.982209 4.639525 3.418038 2.155288 3.875087 1.087439 2.475141 3.402067 4.962402 2.158294 0.000000 5.551950 7.572610 7.081435 4.593381 6.648818 6.880620 6.618682 6.577265 5.145140 7.229979 7.138335 5.130527 7.244775 7.050211 4.700843 5.262131 4.652600 5.295862 4.586666 5.532044 3.417920 3.872748 2.152914 3.401312 4.960778 1.087447 2.467085 2.159164 4.304425 0.000000 7.676178 9.104815 8.929096 6.866607 8.650077 8.174733 7.680002 7.689623 6.169706 7.981988 8.319465 6.177498 8.056527 8.314579 5.429850 6.010059 6.080770 6.069890 6.028597 5.858248 3.909980 3.408797 3.408769 2.160017 4.303777 2.160867 4.299729 1.087091 2.491518 2.490959 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3472,2.3793,.0189;3.588,-.8131,-.3665;3.6528,.9072,.2786;1.4054,2.9888,-.3482;3.3559,1.8746,.4675;2.4858,-1.2866,-.0922;1.6171,-1.9396,-1.1373;1.8684,-1.1833,1.2831;.2774,-1.1703,-1.2117;1.4207,-2.9792,-.8427;2.1356,-1.9365,-2.1002;.4809,-.5069,1.2219;1.7509,-2.2084,1.6622;2.543,-.6445,1.9552;-.436,-1.1451,.1572;-.3649,-1.6372,-1.9664;.4717,-.1411,-1.5437;.0096,-.5628,2.2094;.6135,.5569,.9948;-.6145,-2.1878,.4525;-1.7823,-.4441,.0788;-2.9684,-1.1441,.341;-1.8761,.9157,-.2629;-4.2123,-.5105,.2656;-2.9169,-2.1977,.608;-3.1159,1.5525,-.3405;-.9719,1.4838,-.4678;-4.2907,.8414,-.0764;-5.1184,-1.0743,.4743;-3.1647,2.6057,-.6068;-5.2563,1.3372,-.1367; 0.8308659 0.3230660 0.2584211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3689,2.3901,-.0632;-3.5746,-.7379,.3768;-3.7146,.9824,-.3783;-1.4074,2.939,.3459;-3.3833,1.9388,-.5547;-2.4893,-1.2462,.1083;-1.6272,-1.8963,1.1639;-1.8719,-1.1858,-1.2716;-.2749,-1.1473,1.2248;-1.4475,-2.9439,.8863;-2.1457,-1.8702,2.1263;-.4803,-.5151,-1.2208;-1.7595,-2.2196,-1.6281;-2.5429,-.6582,-1.9557;.4348,-1.1415,-.1469;.3663,-1.6147,1.9801;-.4519,-.1132,1.5497;-.0073,-.587,-2.2064;-.6074,.5528,-1.0106;.6102,-2.1891,-.429;1.7819,-.4416,-.0785;2.9675,-1.1494,-.3163;1.8733,.9256,.2306;4.2112,-.5155,-.2489;2.9164,-2.2091,-.5577;3.1132,1.5622,.2993;.9691,1.5004,.4159;4.2883,.8438,.0599;5.1179,-1.0849,-.4382;3.1614,2.6215,.5394;5.2538,1.3402,.1133; 0.000000 3.381058 0.000000 1.972780 1.883919 0.000000 1.180328 4.268131 3.110630 0.000000 1.214186 2.840557 1.027397 2.390765 0.000000 3.642390 1.228162 2.589438 4.329325 3.373918 0.000000 4.519923 2.398785 3.875985 4.908936 4.554772 1.510031 0.000000 3.807135 2.411903 2.982450 4.454853 3.544218 1.513007 2.548850 0.000000 4.307777 3.431452 4.351709 4.330394 4.727860 2.481926 1.547082 2.963753 0.000000 5.495717 3.106637 4.706996 5.907823 5.446586 2.138450 1.098549 2.815695 2.171981 0.000000 4.795198 2.526796 4.107544 5.181008 4.819513 2.140007 1.093528 3.476986 2.198949 1.782712 0.000000 3.653373 3.489513 3.662427 3.904457 3.859122 2.517406 2.984980 1.545567 2.534334 3.357808 3.976583 0.000000 4.906129 3.083845 3.954487 5.534621 4.591481 2.120253 2.813821 1.099357 3.390145 2.635269 3.790416 2.169691 0.000000 3.592202 2.551748 2.559870 4.418864 3.068155 2.146842 3.479020 1.093877 3.936802 3.808135 4.276633 2.194225 1.777386 0.000000 4.509941 4.063504 4.667115 4.504028 4.922602 2.937049 2.557232 2.566612 1.544344 2.803418 3.515273 1.543729 2.858537 3.517339 0.000000 5.262618 4.344030 5.381591 5.152899 5.754336 3.434268 2.172470 3.970828 1.095538 2.500649 2.529247 3.488853 4.231401 4.986906 2.180073 0.000000 3.541591 3.393687 3.944982 3.417262 4.151166 2.740863 2.170171 3.335640 1.098284 3.073156 2.507678 2.799667 4.030556 4.117876 2.172972 1.763307 0.000000 4.362786 4.406950 4.421484 4.572466 4.528298 3.457288 3.961971 2.169968 3.486906 4.146578 4.999168 1.095567 2.463677 2.548891 2.178207 4.326993 3.811895 0.000000 2.715903 3.520628 3.199880 2.859012 3.135997 2.833729 3.430246 2.165530 2.828015 4.065857 4.251743 1.095783 3.065103 2.470954 2.168564 3.819761 2.650053 1.757652 0.000000 5.475275 4.502035 5.363391 5.564960 5.744924 3.284041 2.762049 2.806703 2.145643 2.556141 3.771795 2.149131 2.656019 3.823188 1.099091 2.488632 3.058235 2.471317 3.056005 0.000000 5.024729 5.383967 5.685912 4.666878 5.707223 4.350350 3.909148 3.915007 2.535103 4.197778 4.725253 2.535341 4.254894 4.719577 1.519634 2.760027 2.783636 2.783992 2.750720 2.132974 0.000000 6.408534 6.591597 7.014243 6.024341 7.065875 5.474190 4.884691 4.932895 3.590012 4.915185 5.712379 3.620488 5.021033 5.770016 2.538443 3.500916 4.030903 3.569076 4.019885 2.578889 1.401149 0.000000 4.497477 5.698060 5.621286 3.850936 5.410644 4.874835 4.592102 4.554186 3.146379 5.141067 5.249979 3.117961 5.152110 5.175968 2.546483 3.432867 2.868019 3.429854 2.798832 3.425188 1.404661 2.408712 0.000000 7.195445 7.814038 8.067156 6.622327 7.987071 6.749669 6.163502 6.204714 4.763970 6.261479 6.920014 4.791106 6.360423 6.967824 3.829304 4.578133 5.014078 4.651109 4.994024 3.974957 2.436368 1.397492 2.787898 0.000000 7.023612 6.720901 7.361260 6.783335 7.542602 5.531008 4.868823 4.948123 3.806408 4.654926 5.739644 3.853143 4.796816 5.844900 2.732579 3.646450 4.492119 3.727891 4.500006 2.309817 2.154223 1.088060 3.396404 2.154078 0.000000 5.556080 7.072669 6.885804 4.725784 6.563188 6.269899 5.931255 5.905051 4.435836 6.438112 6.540264 4.420303 6.462187 6.481191 3.831814 4.523576 4.132824 4.542620 4.071552 4.568113 2.435198 2.784370 1.395464 2.413071 3.872418 0.000000 3.487587 5.065207 4.778720 2.778845 4.480788 4.427073 4.340249 4.258389 3.035105 5.080654 4.897784 2.973484 5.045920 4.755774 2.753454 3.537487 2.430727 3.490990 2.327664 3.801983 2.162468 3.398665 1.087323 3.875147 4.301132 2.148147 0.000000 6.835526 8.026668 8.016123 6.075526 7.773690 7.092727 6.612110 6.621164 5.113120 6.923091 7.282330 5.121198 6.986408 7.278980 4.339818 5.011305 5.060126 5.063214 5.019836 4.792306 2.820206 2.420506 2.422419 1.396109 3.403515 1.397943 3.402191 0.000000 8.262457 8.737508 9.071435 7.706177 9.023672 7.628515 6.980028 7.039989 5.643686 6.950846 7.742939 5.681295 7.071202 7.821265 4.692531 5.357794 5.993190 5.444490 5.982376 4.640962 3.416441 2.154784 3.875136 1.087267 2.474837 3.401422 4.962403 2.157830 0.000000 5.567834 7.528950 7.127999 4.583863 6.670544 6.861152 6.612920 6.565706 5.145971 7.234335 7.131503 5.118451 7.235288 7.037062 4.697363 5.275672 4.642724 5.279681 4.570110 5.530660 3.415722 3.871566 2.151881 3.400598 4.959622 1.087222 2.465422 2.158662 4.303549 0.000000 7.696731 9.073537 8.989062 6.854339 8.683599 8.163699 7.676389 7.685958 6.163563 7.991163 8.313359 6.172717 8.055517 8.310400 5.426772 6.008640 6.060614 6.064255 6.019757 5.857755 3.907160 3.407289 3.407904 2.159141 4.302463 2.160167 4.298409 1.086955 2.490674 2.490310 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3888,2.353,.0124;3.562,-.7941,-.3758;3.7209,.9374,.3493;1.432,2.9045,-.4044;3.3995,1.9,.5098;2.4722,-1.2868,-.0967;1.6014,-1.9462,-1.1394;1.8581,-1.1963,1.2831;.2566,-1.1846,-1.2107;1.4117,-2.987,-.8435;2.1183,-1.9418,-2.103;.4733,-.5126,1.2233;1.736,-2.2227,1.6576;2.5357,-.6639,1.9568;-.4502,-1.148,.1619;-.3907,-1.6584,-1.9567;.4435,-.1581,-1.5537;.0015,-.5628,2.2108;.6107,.5502,.9945;-.6357,-2.1889,.4623;-1.7903,-.4359,.0839;-2.9826,-1.1274,.336;-1.8685,.9267,-.2485;-4.2199,-.4822,.2599;-2.9416,-2.1833,.5955;-3.1021,1.5745,-.3259;-.959,1.489,-.4452;-4.2839,.8723,-.0721;-5.1319,-1.0391,.4606;-3.1401,2.6299,-.5842;-5.2445,1.3774,-.1323; 0.8376897 0.3221779 0.2588135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3706,2.4183,-.1364;-3.5528,-.702,.4211;-3.7012,.9834,-.3771;-1.4059,2.9883,.2349;-3.3888,1.9391,-.5925;-2.4854,-1.2361,.1313;-1.6227,-1.9168,1.1673;-1.8816,-1.1738,-1.2543;-.2619,-1.1821,1.2294;-1.4564,-2.9607,.8688;-2.1315,-1.9022,2.1351;-.4871,-.5085,-1.2065;-1.7753,-2.2058,-1.6176;-2.5539,-.6385,-1.9308;.436,-1.1507,-.1484;.3828,-1.6721,1.9673;-.4253,-.1545,1.5803;-.0223,-.5695,-2.1967;-.6089,.5571,-.9831;.6129,-2.1929,-.4495;1.7811,-.4463,-.0768;2.9696,-1.147,-.3209;1.8671,.9191,.2419;4.2105,-.5079,-.2505;2.9232,-2.2051,-.5697;3.104,1.5609,.3132;.9612,1.4898,.4314;4.282,.8496,.0674;5.1195,-1.0717,-.445;3.1473,2.6188,.5599;5.2452,1.3502,.1224; 0.000000 3.383025 0.000000 1.971637 1.870753 0.000000 1.180431 4.273399 3.108442 0.000000 1.214283 2.833647 1.028236 2.391137 0.000000 3.666061 1.228154 2.581250 4.361393 3.379628 0.000000 4.588284 2.399474 3.887950 4.997605 4.591689 1.510216 0.000000 3.793735 2.412897 2.955337 4.446026 3.521311 1.512751 2.546166 0.000000 4.390344 3.422468 4.370186 4.437305 4.778951 2.480431 1.547707 2.965102 0.000000 5.548033 3.113994 4.706117 5.982895 5.466051 2.139407 1.098431 2.807370 2.172601 0.000000 4.887141 2.529515 4.135437 5.296606 4.876096 2.141047 1.093493 3.475764 2.198663 1.783179 0.000000 3.641330 3.476326 3.639268 3.892233 3.845465 2.512523 2.984629 1.545847 2.537320 3.355599 3.976564 0.000000 4.891884 3.094593 3.926647 5.526870 4.564378 2.122063 2.803973 1.099167 3.382793 2.617989 3.781762 2.170079 0.000000 3.549298 2.555981 2.522072 4.377395 3.021868 2.148098 3.478413 1.093747 3.941482 3.799382 4.278693 2.193900 1.777829 0.000000 4.540386 4.054100 4.660782 4.546474 4.936891 2.936049 2.560551 2.568027 1.544787 2.809309 3.517282 1.544042 2.856861 3.518346 0.000000 5.360773 4.338235 5.406130 5.283828 5.815295 3.433295 2.173042 3.969150 1.095548 2.500009 2.530373 3.490490 4.218252 4.988739 2.179630 0.000000 3.653817 3.379994 3.982102 3.556425 4.229197 2.741085 2.170310 3.345842 1.098168 3.073197 2.504680 2.809908 4.031975 4.134355 2.173211 1.762359 0.000000 4.322782 4.397093 4.388248 4.526007 4.494385 3.454178 3.961468 2.170364 3.488663 4.143944 4.998963 1.095541 2.466981 2.546458 2.177932 4.326499 3.821066 0.000000 2.699030 3.496185 3.179820 2.833621 3.128944 2.824719 3.431059 2.165511 2.835523 4.064841 4.253197 1.095568 3.065377 2.471955 2.169097 3.828464 2.666639 1.756735 0.000000 5.501130 4.509216 5.357723 5.602494 5.753856 3.294292 2.772746 2.812247 2.145999 2.570885 3.781014 2.149455 2.658645 3.826116 1.099107 2.482890 3.058253 2.468162 3.056104 0.000000 5.044473 5.363185 5.673632 4.695797 5.717016 4.344074 3.911095 3.915551 2.534114 4.206945 4.724512 2.534758 4.256565 4.718777 1.520109 2.763351 2.774845 2.785968 2.745981 2.134052 0.000000 6.423648 6.579479 7.002929 6.045983 7.072957 5.474484 4.888443 4.940270 3.584309 4.928958 5.711681 3.625012 5.031607 5.775776 2.539470 3.493249 4.015610 3.578248 4.018457 2.581569 1.401047 0.000000 4.510985 5.659921 5.602937 3.872199 5.418589 4.858157 4.591017 4.546606 3.150052 5.146993 5.247134 3.110972 5.146814 5.166414 2.546430 3.448738 2.863378 3.425283 2.786071 3.425659 1.404706 2.408482 0.000000 7.203218 7.794623 8.051964 6.633406 7.990838 6.746205 6.166145 6.210032 4.758870 6.275556 6.917760 4.793851 6.370374 6.971170 3.830169 4.574338 4.996727 4.659188 4.989704 3.977586 2.436294 1.397534 2.787490 0.000000 7.041895 6.721501 7.354314 6.808781 7.550885 5.539276 4.875004 4.961668 3.798438 4.671296 5.740855 3.861849 4.813947 5.857074 2.734113 3.629597 4.476646 3.741435 4.502911 2.313438 2.154224 1.088020 3.396278 2.153979 0.000000 5.559570 7.031696 6.864439 4.731031 6.566583 6.252862 5.930081 5.898477 4.437675 6.446007 6.536258 4.414510 6.459380 6.471834 3.831963 4.537905 4.123607 4.540040 4.058772 4.569223 2.435319 2.784331 1.395334 2.412836 3.872339 0.000000 3.505097 5.017992 4.759000 2.808420 4.491439 4.404577 4.338604 4.244766 3.045020 5.083662 4.896270 2.962014 5.034300 4.739776 2.753938 3.562421 2.438488 3.480620 2.309959 3.802516 2.163082 3.398807 1.087280 3.874680 4.301604 2.147203 0.000000 6.838070 7.994723 7.996631 6.078944 7.775804 7.081833 6.612764 6.620480 5.111301 6.934704 7.278784 5.119680 6.990376 7.275719 4.340425 5.017173 5.045394 5.066216 5.010942 4.794356 2.820332 2.420608 2.422182 1.396048 3.403471 1.397834 3.401416 0.000000 8.269071 8.723225 9.057187 7.715340 9.026512 7.628521 6.983650 7.048471 5.636972 6.966841 7.741015 5.686031 7.085188 7.827929 4.693546 5.349355 5.973976 5.455183 5.979727 4.643965 3.416332 2.154790 3.874705 1.087243 2.474668 3.401130 4.961912 2.157663 0.000000 5.565317 7.479207 7.103147 4.579723 6.671682 6.839053 6.610191 6.554833 5.149626 7.240268 7.126511 5.109750 7.228479 7.022655 4.697058 5.294804 4.636418 5.273597 4.554214 5.531234 3.415676 3.871504 2.151585 3.400491 4.959519 1.087201 2.463796 2.158733 4.303425 0.000000 7.694747 9.039100 8.967852 6.850802 8.683584 8.151837 7.676856 7.684897 6.161731 8.003314 8.309343 6.170908 8.059810 8.306424 5.427371 6.015038 6.045240 6.067133 6.010147 5.859908 3.907278 3.407429 3.407645 2.159191 4.302438 2.160026 4.297405 1.086947 2.490626 2.490418 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4023,2.3676,.015;3.5359,-.7904,-.4178;3.713,.9243,.309;1.4441,2.9358,-.3753;3.4157,1.8926,.486;2.4624,-1.2962,-.1013;1.5846,-2.0063,-1.1042;1.8667,-1.1676,1.2833;.2343,-1.2548,-1.1905;1.4045,-3.0344,-.7619;2.0885,-2.0394,-2.0741;.4818,-.4842,1.2143;1.7473,-2.1819,1.6896;2.5502,-.6146,1.9339;-.456,-1.156,.1879;-.4213,-1.7653,-1.9045;.4109,-.2451,-1.5845;.0213,-.4972,2.2082;.618,.5693,.9463;-.6465,-2.1821,.5328;-1.7911,-.4353,.0933;-2.9884,-1.1076,.3716;-1.8587,.9168,-.2815;-4.2201,-.4538,.2803;-2.9561,-2.1552,.6639;-3.0865,1.5733,-.3737;-.9456,1.4657,-.4986;-4.2734,.8903,-.0932;-5.1363,-.9955,.5022;-3.1157,2.6206,-.6639;-5.2296,1.4023,-.1646; 0.8288839 0.3230450 0.2583004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.401,2.4388,-.1821;-3.5438,-.6899,.4351;-3.7222,.9858,-.3651;-1.4317,3.0237,.1525;-3.4267,1.9423,-.6013;-2.4808,-1.2299,.1404;-1.6188,-1.9189,1.1714;-1.8808,-1.1693,-1.247;-.2529,-1.1937,1.2324;-1.4602,-2.9626,.8679;-2.1239,-1.9056,2.1411;-.4845,-.5072,-1.2014;-1.7773,-2.2014,-1.6105;-2.5529,-.6322,-1.9223;.4402,-1.1547,-.1478;.3922,-1.6943,1.9627;-.4078,-.1686,1.5941;-.0225,-.5672,-2.193;-.6026,.5587,-.9767;.6164,-2.1951,-.4552;1.7853,-.4502,-.0752;2.9732,-1.1467,-.3329;1.8715,.9114,.2592;4.2138,-.5074,-.2602;2.9265,-2.2018,-.5945;3.108,1.5535,.333;.966,1.4793,.4589;4.2855,.8462,.0739;5.1225,-1.068,-.4654;3.1514,2.6084,.5923;5.2486,1.3469,.1312; 0.000000 3.387623 0.000000 1.972387 1.865471 0.000000 1.180500 4.281577 3.109222 0.000000 1.214219 2.831353 1.028644 2.391163 0.000000 3.683743 1.228186 2.589524 4.381109 3.392339 0.000000 4.629581 2.399583 3.901467 5.049961 4.617312 1.510152 0.000000 3.797778 2.413522 2.968648 4.443154 3.534005 1.512806 2.545351 0.000000 4.450845 3.423377 4.397435 4.510216 4.823891 2.481392 1.547686 2.966090 0.000000 5.582386 3.113528 4.714494 6.028977 5.484914 2.138514 1.098459 2.804588 2.172410 0.000000 4.934340 2.530684 4.146689 5.360164 4.901461 2.141660 1.093479 3.475677 2.198448 1.782922 0.000000 3.659291 3.474346 3.662054 3.898335 3.875130 2.511600 2.984893 1.546006 2.539317 3.356100 3.976869 0.000000 4.894951 3.096730 3.935932 5.525298 4.572685 2.122326 2.800609 1.099085 3.379457 2.611991 3.779144 2.170029 0.000000 3.533046 2.557846 2.531806 4.350566 3.022736 2.148706 3.478248 1.093677 3.944177 3.796016 4.279744 2.193940 1.777914 0.000000 4.581105 4.053186 4.685500 4.588339 4.974947 2.936183 2.561979 2.568163 1.544894 2.812800 3.518161 1.544178 2.855222 3.518543 0.000000 5.430018 4.339893 5.434094 5.372467 5.863751 3.433777 2.172759 3.967918 1.095562 2.497673 2.531224 3.491387 4.210870 4.989440 2.178955 0.000000 3.731754 3.383700 4.019385 3.649260 4.288265 2.745351 2.169963 3.353017 1.098049 3.072675 2.502245 2.816948 4.034447 4.144961 2.173844 1.761784 0.000000 4.328607 4.395637 4.409135 4.514608 4.518842 3.453563 3.961534 2.170383 3.489742 4.144136 4.999108 1.095559 2.467584 2.545630 2.177599 4.325756 3.827407 0.000000 2.720309 3.493312 3.207502 2.835202 3.167146 2.824005 3.432992 2.166345 2.841346 4.066709 4.255332 1.095712 3.065925 2.473069 2.170333 3.834877 2.678769 1.756036 0.000000 5.536413 4.512814 5.380404 5.639102 5.786713 3.298324 2.778138 2.813344 2.146212 2.579123 3.785981 2.148926 2.657863 3.826069 1.099092 2.479394 3.058629 2.465338 3.056381 0.000000 5.087518 5.358872 5.698965 4.740143 5.759011 4.342156 3.911375 3.915413 2.533116 4.211266 4.723529 2.534499 4.256253 4.718533 1.520133 2.764358 2.770476 2.786919 2.744606 2.134330 0.000000 6.462292 6.578061 7.026884 6.085366 7.111534 5.475211 4.893480 4.939399 3.586134 4.939104 5.716419 3.622076 5.031091 5.773097 2.539812 3.497393 4.012705 3.573536 4.013712 2.582407 1.400999 0.000000 4.558679 5.649818 5.628837 3.922259 5.465710 4.851981 4.585241 4.547221 3.145044 5.145696 5.238281 3.113862 5.147638 5.168764 2.546101 3.446744 2.853661 3.433142 2.787967 3.425734 1.404689 2.408396 0.000000 7.241660 7.790895 8.075909 6.671622 8.030892 6.745446 6.169404 6.209369 4.759252 6.284534 6.920110 4.791686 6.370737 6.968946 3.830388 4.577693 4.991273 4.656795 4.984776 3.978457 2.436234 1.397549 2.787336 0.000000 7.077260 6.723961 7.376882 6.845277 7.585357 5.542953 4.884531 4.960058 3.802960 4.686254 5.751362 3.856870 4.812295 5.852386 2.734575 3.635913 4.476805 3.731463 4.496837 2.314382 2.154089 1.087979 3.396129 2.154043 0.000000 5.603399 7.020715 6.889186 4.775241 6.612621 6.246587 5.924811 5.899011 4.433040 6.445933 6.527433 4.416668 6.460839 6.473737 3.831791 4.536559 4.113042 4.547333 4.058760 4.569632 2.435392 2.784427 1.395300 2.412866 3.872394 0.000000 3.559227 5.004437 4.785521 2.868449 4.542500 4.395655 4.328538 4.246095 3.037876 5.077792 4.882033 2.967575 5.035390 4.744557 2.753577 3.558446 2.427216 3.492538 2.317075 3.802466 2.163211 3.398837 1.087332 3.874573 4.301587 2.147009 0.000000 6.878328 7.986816 8.020934 6.118359 7.818964 7.078035 6.611486 6.620471 5.108899 6.939099 7.275068 5.119698 6.991613 7.275588 4.340423 5.018012 5.036721 5.069090 5.008022 4.795020 2.820311 2.420640 2.422058 1.396037 3.403508 1.397851 3.401243 0.000000 8.305451 8.721179 9.080520 7.751198 9.064738 7.629134 6.989151 7.047481 5.638531 6.978459 7.746315 5.682843 7.085372 7.824540 4.693843 5.353863 5.969490 5.450346 5.973647 4.644942 3.416247 2.154759 3.874550 1.087243 2.474725 3.401167 4.961805 2.157673 0.000000 5.608750 7.465295 7.127145 4.622895 6.718687 6.830801 6.602073 6.555752 5.143493 7.237382 7.113665 5.113167 7.230419 7.025971 4.696754 5.292018 4.624267 5.283619 4.555867 5.531512 3.415732 3.871579 2.151594 3.400517 4.959553 1.087180 2.463546 2.158771 4.303471 0.000000 7.733491 9.030397 8.991748 6.887586 8.726543 8.147661 7.675215 7.684976 6.159055 8.007653 8.304952 6.171048 8.061421 8.306414 5.427366 6.015697 6.035910 6.070423 6.007102 5.860621 3.907255 3.407454 3.407531 2.159182 4.302488 2.160015 4.297202 1.086945 2.490649 2.490449 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4474,2.3702,.0222;3.5184,-.8111,-.4342;3.7386,.9006,.2741;1.4883,2.9574,-.337;3.4654,1.8746,.4607;2.4464,-1.3114,-.1042;1.5621,-2.0354,-1.0914;1.8582,-1.1638,1.2817;.2116,-1.2849,-1.1823;1.3835,-3.0578,-.7316;2.06,-2.0848,-2.0637;.4761,-.4748,1.2097;1.7354,-2.1726,1.7005;2.5467,-.6063,1.923;-.4701,-1.1573,.1981;-.4496,-1.8097,-1.8808;.3856,-.2842,-1.5993;.0204,-.4719,2.206;.6153,.5748,.9276;-.6662,-2.1758,.5618;-1.8004,-.4287,.0965;-3.001,-1.0845,.3987;-1.8599,.9147,-.3096;-4.2281,-.423,.2998;-2.9749,-2.1248,.716;-3.083,1.5788,-.4097;-.944,1.4513,-.5452;-4.2734,.9121,-.1056;-5.147,-.952,.5405;-3.1058,2.619,-.7248;-5.2259,1.4298,-.1834; 0.8234830 0.3215799 0.2567885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4705,2.711,-1.0047;-3.4085,-.6086,.6808;-4.0022,.9184,-.2027;-2.8915,3.662,-1.4011;-4.2027,1.8047,-.6832;-2.3699,-1.1298,.2926;-1.4809,-1.9564,1.1962;-1.8328,-.9291,-1.1067;-.0769,-1.3274,1.2717;-1.3901,-2.958,.7527;-1.9394,-2.0505,2.1844;-.4122,-.3093,-1.0346;-1.7716,-1.9074,-1.6021;-2.5168,-.2957,-1.6771;.5363,-1.1336,-.1317;.5748,-1.9557,1.8883;-.1403,-.358,1.7778;.0034,-.2493,-2.0461;-.4775,.7252,-.6597;.6404,-2.1263,-.593;1.9186,-.5162,-.0328;3.0535,-1.2276,-.4399;2.0904,.7756,.4833;4.3284,-.6675,-.3333;2.9372,-2.2306,-.8441;3.3608,1.3411,.5916;1.2193,1.3467,.797;4.4864,.6191,.1844;5.1959,-1.2382,-.655;3.4721,2.3443,.994;5.4773,1.0574,.2687; 0.000000 3.723518 0.000000 2.034581 1.861372 0.000000 1.181779 4.779023 3.193274 0.000000 1.208667 2.883652 1.027968 2.384086 0.000000 4.200776 1.225230 2.665532 5.108996 3.594892 0.000000 5.530610 2.407905 4.071677 6.348389 5.008685 1.513279 0.000000 3.992846 2.404312 2.989417 4.720714 3.642744 1.512202 2.546096 0.000000 5.745189 3.459091 4.756612 6.321343 5.536621 2.501013 1.540288 2.982975 0.000000 6.289288 3.098282 4.771049 7.121635 5.714638 2.124648 1.099195 2.787476 2.156978 0.000000 5.931833 2.549165 4.332183 6.811328 5.311188 2.147495 1.093384 3.478503 2.196489 1.781894 0.000000 4.298444 3.465566 3.884277 4.695996 4.354406 2.503434 2.971808 1.551598 2.543148 3.341624 3.965562 0.000000 4.957105 3.094866 3.862495 5.684382 4.531500 2.133692 2.813860 1.098335 3.386303 2.606680 3.792946 2.173506 0.000000 3.225216 2.540215 2.419536 3.984921 2.870866 2.144077 3.476633 1.092888 3.963893 3.776442 4.280612 2.200558 1.777205 0.000000 5.621161 4.061700 4.981339 6.029784 5.603227 2.936979 2.551405 2.570013 1.543715 2.796751 3.511978 1.547310 2.843857 3.523016 0.000000 6.820037 4.374927 5.795034 7.375242 6.601441 3.449574 2.169114 3.977505 1.095369 2.480931 2.533348 3.496869 4.206116 5.002588 2.181259 0.000000 5.315228 3.456476 4.523940 5.816778 5.218948 2.787871 2.165688 3.392755 1.095414 3.061489 2.503226 2.825920 4.060267 4.193786 2.169237 1.753940 0.000000 4.681423 4.382511 4.561403 4.908580 4.875213 3.446365 3.953542 2.171692 3.489511 4.136754 4.991599 1.095256 2.469235 2.547476 2.175106 4.326491 3.828222 0.000000 3.608469 3.488127 3.559527 3.873262 3.878625 2.815861 3.412086 2.184764 2.846697 4.048925 4.234418 1.102217 3.081131 2.497225 2.182045 3.845372 2.688601 1.761503 0.000000 6.361511 4.507773 5.565657 6.828717 6.238367 3.292284 2.780333 2.795363 2.151653 2.574036 3.791427 2.145782 2.623818 3.807163 1.099581 2.487992 3.058910 2.457788 3.063457 0.000000 6.356278 5.375522 6.094538 6.516648 6.578812 4.344371 3.891220 3.923892 2.518306 4.186540 4.706799 2.545405 4.244578 4.735554 1.517163 2.751105 2.746373 2.791635 2.770414 2.130725 0.000000 7.641602 6.587608 7.378647 7.757233 7.868085 5.473456 4.875324 4.940575 3.569153 4.915462 5.700223 3.634232 5.009439 5.781611 2.537714 3.477701 3.984337 3.583336 4.040920 2.579482 1.399921 0.000000 6.073198 5.673861 6.132778 6.058197 6.482539 4.853918 4.552581 4.563459 3.121084 5.111340 5.207577 3.121499 5.144174 5.200109 2.537353 3.425014 2.817235 3.435727 2.811205 3.417796 1.401580 2.406784 0.000000 8.525712 7.803297 8.481218 8.485950 8.888992 6.743285 6.143987 6.215032 4.734769 6.255123 6.894628 4.805520 6.352755 6.985744 3.825926 4.547970 4.951959 4.670613 5.014185 3.974463 2.433125 1.396600 2.785296 0.000000 8.093435 6.724880 7.647390 8.306992 8.202918 5.537902 4.874169 4.951298 3.791695 4.669454 5.743237 3.865974 4.780348 5.846659 2.734073 3.622460 4.455567 3.738682 4.519971 2.312758 2.152904 1.087627 3.393557 2.154027 0.000000 7.147840 7.045055 7.417805 6.960519 7.684213 6.247808 5.889076 5.917012 4.404696 6.409295 6.490870 4.427582 6.458078 6.509385 3.824232 4.506884 4.068429 4.556227 4.083783 4.563546 2.432906 2.785058 1.394811 2.413685 3.872680 0.000000 5.205929 5.025235 5.333578 5.204893 5.639070 4.389678 4.284948 4.256544 3.009352 5.034005 4.841737 2.959496 5.028957 4.772509 2.735059 3.537242 2.390933 3.479813 2.321045 3.785293 2.155885 3.394291 1.087839 3.873104 4.294349 2.151365 0.000000 8.312761 8.005165 8.502685 8.136720 8.812430 7.076583 6.577630 6.632894 5.078831 6.902969 7.239913 5.132586 6.981197 7.303850 4.332963 4.983258 4.989995 5.081989 5.036192 4.788758 2.815877 2.419320 2.419626 1.395758 3.402722 1.397852 3.402732 0.000000 9.530249 8.730264 9.458410 9.485511 9.879018 7.625682 6.965867 7.050002 5.614551 6.950899 7.722348 5.697175 7.063412 7.837041 4.690095 5.323342 5.930365 5.465888 6.003501 4.641664 3.413098 2.153259 3.872402 1.087140 2.474421 3.402104 4.960217 2.158119 0.000000 7.233910 7.494030 7.702679 6.925960 7.874491 6.832990 6.562706 6.577962 5.114095 7.198147 7.072110 5.122913 7.232795 7.069036 4.688433 5.261541 4.578924 5.291614 4.577707 5.524706 3.413150 3.871630 2.151925 3.400789 4.959256 1.086596 2.471695 2.158799 4.304024 0.000000 9.187972 9.049988 9.492229 8.922384 9.755364 8.146262 7.639322 7.698994 6.127157 7.969803 8.266481 6.184808 8.052096 8.337988 5.419735 5.977915 5.986496 6.085185 6.035810 5.854293 3.902659 3.405575 3.405358 2.158097 4.301307 2.159666 4.300382 1.086782 2.490364 2.490530 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8695,2.0747,.0197;3.0508,-1.4957,-.6481;3.9899,.0622,-.2536;3.5125,3.1943,.1454;4.3911,.9868,-.0514;1.9702,-1.6703,-.0977;.8701,-2.5155,-.7023;1.6,-.9905,1.2014;-.3942,-1.6614,-.9131;.6331,-3.3179,.0105;1.2179,-2.9667,-1.6356;.318,-.1408,.997;1.4008,-1.7628,1.9566;2.4354,-.3768,1.5478;-.8398,-.9716,.3941;-1.2009,-2.2894,-1.3061;-.1953,-.9009,-1.676;.008,.2761,1.9612;.5419,.7164,.3413;-1.0867,-1.7581,1.1218;-2.0871,-.1392,.1635;-3.2955,-.468,.789;-2.0595,.9692,-.694;-4.4489,.2868,.5642;-3.3333,-1.3243,1.4586;-3.2076,1.7277,-.922;-1.1273,1.2449,-1.1824;-4.4089,1.3871,-.2936;-5.3767,.013,1.0602;-3.1647,2.5836,-1.59;-5.3049,1.9761,-.4706; 0.7659162 0.2605893 0.2122582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8451,2.6,-.5716;-3.4972,-.6917,.5432;-3.8632,.9077,-.2817;-1.9815,3.4053,-.5687;-3.8049,1.8643,-.6574;-2.4354,-1.2079,.2055;-1.5586,-1.9546,1.183;-1.859,-1.0665,-1.1855;-.1819,-1.2548,1.258;-1.4191,-2.9816,.8186;-2.0465,-1.9909,2.1609;-.4586,-.4126,-1.119;-1.7649,-2.0738,-1.6146;-2.5402,-.4873,-1.8151;.4793,-1.1436,-.1332;.4703,-1.8067,1.9437;-.3123,-.251,1.6821;-.0158,-.4039,-2.1209;-.5668,.6357,-.8125;.6241,-2.1655,-.5115;1.8418,-.4771,-.0502;3.0048,-1.1832,-.3838;1.9698,.8567,.3688;4.2622,-.5795,-.3021;2.9245,-2.2175,-.7116;3.2233,1.4639,.4521;1.0821,1.4281,.6291;4.3758,.7473,.1171;5.1511,-1.1468,-.5666;3.3001,2.498,.7783;5.3524,1.22,.1818; 0.000000 3.535993 0.000000 1.996075 1.836481 0.000000 1.180871 4.507672 3.140262 0.000000 1.212324 2.840626 1.029335 2.389025 0.000000 3.907944 1.227883 2.598438 4.699714 3.472514 0.000000 5.047533 2.400459 3.955917 5.654641 4.797517 1.510545 0.000000 3.846044 2.410841 2.954816 4.515735 3.557301 1.512334 2.547233 0.000000 5.029895 3.437879 4.538661 5.319003 5.150088 2.487666 1.546117 2.969664 0.000000 5.926258 3.104455 4.723468 6.559988 5.599368 2.134179 1.098683 2.806702 2.169299 0.000000 5.401872 2.531634 4.203399 6.047577 5.088870 2.141880 1.093476 3.476724 2.198524 1.782384 0.000000 3.882146 3.474713 3.746444 4.147091 4.073692 2.508958 2.981011 1.546975 2.536941 3.358075 3.971105 0.000000 4.909084 3.093057 3.881888 5.582226 4.537208 2.124221 2.807704 1.098989 3.380646 2.619949 3.786880 2.170624 0.000000 3.342204 2.553229 2.459179 4.125239 2.910223 2.147830 3.479185 1.093561 3.949013 3.796676 4.279336 2.196181 1.777183 0.000000 5.025788 4.058844 4.804956 5.190113 5.260827 2.935113 2.557945 2.565340 1.544439 2.808675 3.515759 1.544557 2.845396 3.518069 0.000000 6.061184 4.352610 5.576727 6.283973 6.206353 3.438465 2.171805 3.970545 1.095484 2.493225 2.532800 3.490892 4.210561 4.993222 2.180265 0.000000 4.429711 3.410935 4.219946 4.606559 4.705882 2.757475 2.168955 3.358601 1.097501 3.070371 2.502719 2.809566 4.037450 4.153251 2.172333 1.761052 0.000000 4.407781 4.393199 4.461562 4.558802 4.652249 3.451616 3.962368 2.170623 3.488412 4.153916 4.997592 1.095444 2.470718 2.544231 2.177873 4.327279 3.817628 0.000000 3.017854 3.490970 3.349952 3.119536 3.466802 2.815515 3.416817 2.169373 2.830038 4.058542 4.234264 1.097521 3.069213 2.482030 2.172891 3.825886 2.659688 1.759585 0.000000 5.894799 4.502115 5.443637 6.150234 5.989636 3.285098 2.771241 2.797820 2.147173 2.571029 3.782085 2.147935 2.632943 3.811591 1.099229 2.486064 3.058476 2.470385 3.058609 0.000000 5.630999 5.376147 5.875287 5.473524 6.142972 4.346799 3.907185 3.915672 2.532137 4.202540 4.722187 2.537406 4.243268 4.724101 1.519041 2.761263 2.773522 2.782816 2.760594 2.132199 0.000000 6.969168 6.586031 7.179943 6.778722 7.465467 5.472094 4.886060 4.930770 3.585477 4.924523 5.713374 3.623397 5.005735 5.768817 2.538133 3.497100 4.017509 3.570511 4.030893 2.578491 1.400832 0.000000 5.206490 5.684718 5.869443 4.794487 5.951103 4.867837 4.584260 4.557871 3.143100 5.140049 5.239351 3.117971 5.144867 5.188039 2.544526 3.438429 2.856590 3.424923 2.806907 3.423337 1.403875 2.408043 0.000000 7.790732 7.806050 8.260401 7.411635 8.436553 6.746180 6.162569 6.203750 4.758147 6.269276 6.917899 4.793822 6.346752 6.969207 3.828402 4.574748 4.997125 4.651870 5.005596 3.974284 2.435573 1.397264 2.786995 0.000000 7.517748 6.718627 7.484968 7.463559 7.870717 5.530754 4.874027 4.942797 3.802100 4.668231 5.745679 3.855998 4.777669 5.837292 2.732508 3.639026 4.480432 3.731044 4.509973 2.309650 2.153762 1.087961 3.395479 2.154173 0.000000 6.258150 7.058302 7.146084 5.648037 7.126453 6.262669 5.923371 5.908818 4.431302 6.438135 6.528864 4.421059 6.455116 6.493440 3.830267 4.527842 4.117609 4.538751 4.080418 4.566920 2.434804 2.784582 1.395293 2.413175 3.872535 0.000000 4.270577 5.046791 5.055297 3.837850 5.072207 4.415970 4.326869 4.262057 3.031670 5.073211 4.880903 2.969416 5.040077 4.771065 2.749152 3.544933 2.423317 3.481893 2.329099 3.797930 2.160650 3.397318 1.087404 3.874344 4.299128 2.148852 0.000000 7.486569 8.014719 8.250222 6.924593 8.292818 7.086875 6.607011 6.622616 5.107129 6.926636 7.274621 5.122926 6.976040 7.286158 4.338250 5.011258 5.042280 5.061574 5.030474 4.791080 2.819231 2.420235 2.421559 1.396006 3.403405 1.397873 3.402121 0.000000 8.830526 8.731035 9.249866 8.461375 9.449029 7.625982 6.980896 7.037822 5.637544 6.960848 7.743164 5.684411 7.056078 7.819806 4.691816 5.352317 5.975660 5.446497 5.994316 4.640514 3.415613 2.154413 3.874179 1.087213 2.474932 3.401475 4.961542 2.157800 0.000000 6.292565 7.512153 7.413886 5.525590 7.276213 6.852644 6.602713 6.571017 5.141816 7.231852 7.116710 5.118511 7.230606 7.053113 4.695632 5.281782 4.628576 5.274582 4.577305 5.529274 3.415319 3.871639 2.152063 3.400573 4.959597 1.087081 2.467138 2.158603 4.303491 0.000000 8.346893 9.060865 9.232502 7.689164 9.218132 8.157542 7.670796 7.687725 6.157204 7.994547 8.304780 6.174497 8.045580 8.318317 5.425146 6.008369 6.041832 6.062680 6.030441 5.856508 3.906129 3.406882 3.407107 2.158886 4.302283 2.159953 4.298702 1.086898 2.490502 2.490167 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0563,2.3111,.0351;3.3398,-1.1666,-.5377;3.8916,.4985,.006;2.2765,3.1901,-.0823;3.9416,1.5039,.2208;2.2457,-1.5095,-.0984;1.2641,-2.3094,-.922;1.7377,-1.0871,1.262;-.0389,-1.4928,-1.0828;1.0379,-3.2445,-.3914;1.7096,-2.5529,-1.8905;.4069,-.3117,1.1177;1.5608,-1.997,1.8524;2.4953,-.4873,1.7741;-.6341,-1.0913,.2846;-.767,-2.0778,-1.6552;.1739,-.5893,-1.6684;.0044,-.096,2.1135;.6063,.6567,.6413;-.8646,-2.0185,.8282;-1.9266,-.3101,.1211;-3.1402,-.8296,.5897;-1.9382,.9447,-.5083;-4.3343,-.1205,.4357;-3.15,-1.8003,1.081;-3.1281,1.6565,-.6644;-1.0087,1.3721,-.8768;-4.3323,1.1259,-.193;-5.2644,-.5432,.8078;-3.1148,2.6269,-1.1542;-5.2593,1.6801,-.3144; 0.7798256 0.2969256 0.2363567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7683,2.5505,-.7803;-3.3903,-.5495,.7568;-3.7046,.8731,-.3068;-1.9262,3.3769,-.8249;-3.6874,1.7588,-.8345;-2.4294,-1.1619,.303;-1.5557,-2.0532,1.1599;-1.915,-.9661,-1.1037;-.1533,-1.3981,1.2502;-1.4638,-3.0413,.6899;-2.0074,-2.1651,2.1493;-.5064,-.3315,-1.0258;-1.8462,-1.9452,-1.5969;-2.6016,-.3368,-1.6756;.4644,-1.151,-.1456;.5099,-2.0282,1.8529;-.2372,-.4388,1.7764;-.0969,-.224,-2.0356;-.5971,.6777,-.6103;.605,-2.1335,-.6197;1.8249,-.4764,-.0433;2.9999,-1.1857,-.321;1.9351,.8742,.324;4.2501,-.5671,-.2425;2.9374,-2.2347,-.603;3.1808,1.4962,.3992;1.0423,1.455,.5383;4.3446,.7789,.1135;5.1488,-1.136,-.4661;3.2394,2.5467,.6724;5.3146,1.2663,.1658; 0.000000 3.515619 0.000000 1.978524 1.803846 0.000000 1.180673 4.478993 3.114467 0.000000 1.214231 2.819333 1.031112 2.391617 0.000000 3.882129 1.226494 2.477803 4.703841 3.377466 0.000000 5.141002 2.406166 3.915725 5.793356 4.801427 1.513966 0.000000 3.633086 2.410689 2.687086 4.351890 3.261764 1.510559 2.536680 0.000000 5.153012 3.382550 4.493865 5.500002 5.177075 2.476615 1.550474 2.971698 0.000000 5.927199 3.150361 4.619214 6.610673 5.505366 2.148015 1.097933 2.779743 2.175149 0.000000 5.603502 2.541990 4.259577 6.290173 5.207937 2.143171 1.093390 3.468142 2.198704 1.786844 0.000000 3.671872 3.397339 3.492374 3.975927 3.811148 2.480603 2.973653 1.546917 2.538218 3.347134 3.961863 0.000000 4.661435 3.141983 3.613991 5.378394 4.206103 2.136196 2.774158 1.098525 3.357313 2.564590 3.756089 2.173879 0.000000 3.027486 2.565832 2.133965 3.869207 2.505572 2.150643 3.475627 1.092953 3.959906 3.768869 4.280807 2.193694 1.778748 0.000000 4.955334 4.004346 4.637252 5.165135 5.116589 2.928405 2.568839 2.571700 1.546255 2.826493 3.522027 1.545596 2.841878 3.521988 0.000000 6.216550 4.312720 5.553765 6.505377 6.259455 3.433972 2.178893 3.968560 1.095463 2.504896 2.538424 3.492610 4.178461 4.999242 2.182957 0.000000 4.677597 3.315678 4.252539 4.917238 4.852851 2.738511 2.173652 3.374549 1.097303 3.075313 2.500567 2.817077 4.029549 4.185291 2.166414 1.757835 0.000000 4.050984 4.330120 4.148271 4.216458 4.273896 3.433603 3.960493 2.173621 3.489792 4.151401 4.993155 1.095020 2.493069 2.532986 2.178714 4.329422 3.820632 0.000000 2.872464 3.343167 3.128449 3.016371 3.281663 2.752392 3.392684 2.163810 2.822652 4.033876 4.205451 1.095042 3.068112 2.486351 2.164909 3.822860 2.659385 1.759172 0.000000 5.774530 4.512882 5.264062 6.067378 5.798350 3.317074 2.800344 2.819091 2.147680 2.611371 3.806982 2.155752 2.645547 3.824303 1.099894 2.476692 3.053255 2.478615 3.057364 0.000000 5.550124 5.276718 5.697946 5.434150 6.000664 4.323090 3.919487 3.918011 2.536959 4.234582 4.727151 2.533988 4.248339 4.719938 1.522003 2.780774 2.750458 2.779630 2.742159 2.136861 0.000000 6.887874 6.511550 7.013493 6.733312 7.324848 5.465058 4.868107 4.981589 3.529367 4.938555 5.668722 3.676958 5.068465 5.825105 2.541738 3.411074 3.928797 3.668047 4.061249 2.592824 1.400246 0.000000 5.113884 5.529303 5.674853 4.742685 5.808325 4.816080 4.631803 4.499705 3.222181 5.197761 5.302082 3.039059 5.092841 5.103511 2.546504 3.576596 2.924391 3.301899 2.706142 3.421327 1.403985 2.406865 0.000000 7.698532 7.705449 8.084294 7.351257 8.292411 6.728075 6.154835 6.237688 4.723201 6.295986 6.886978 4.826278 6.395234 7.003753 3.831667 4.529245 4.922177 4.714802 5.017934 3.985285 2.435020 1.397128 2.785221 0.000000 7.448904 6.687989 7.339170 7.429299 7.738897 5.547508 4.829993 5.040430 3.699633 4.657601 5.659656 3.957389 4.894399 5.952610 2.738522 3.459360 4.354900 3.911835 4.579820 2.334690 2.154661 1.088037 3.395490 2.152690 0.000000 6.155936 6.891437 6.949539 5.578287 6.983072 6.208830 5.967544 5.855645 4.496417 6.499673 6.586796 4.355032 6.410885 6.411004 3.831915 4.654895 4.162181 4.430690 3.995204 4.565929 2.434275 2.782872 1.394465 2.410886 3.870885 0.000000 4.178495 4.869617 4.856534 3.789970 4.934223 4.353889 4.409493 4.159702 3.174377 5.149761 5.000131 2.834812 4.946159 4.624889 2.755576 3.760866 2.599331 3.277507 2.147351 3.796000 2.163664 3.397686 1.086473 3.871529 4.302177 2.143463 0.000000 7.384597 7.874467 8.060782 6.852291 8.146931 7.049138 6.627935 6.611279 5.124749 6.975948 7.291108 5.105195 6.976624 7.259180 4.341408 5.060640 5.024063 5.035041 4.995461 4.796279 2.819473 2.420119 2.420634 1.395461 3.402281 1.396672 3.397545 0.000000 8.739033 8.646132 9.079939 8.399456 9.305607 7.617196 6.959551 7.094526 5.579171 6.978058 7.688377 5.739472 7.131921 7.884827 4.695376 5.262432 5.875710 5.550892 6.027047 4.654541 3.414977 2.154427 3.872114 1.086917 2.473083 3.398593 4.958437 2.156258 0.000000 6.180920 7.317546 7.209694 5.441968 7.132474 6.784259 6.662608 6.485505 5.235107 7.303854 7.205013 5.019810 7.154806 6.924224 4.695007 5.456500 4.713737 5.112834 4.456164 5.523935 3.413582 3.869808 2.149466 3.399143 4.957833 1.087009 2.457086 2.158484 4.301665 0.000000 8.238840 8.911849 9.040151 7.606945 9.070775 8.116933 7.694677 7.672122 6.178436 8.048380 8.325909 6.152734 8.043535 8.284113 5.428129 6.065032 6.026927 6.029198 5.991378 5.861362 3.906233 3.406958 3.405890 2.158957 4.301049 2.158797 4.292696 1.086787 2.489522 2.490479 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9924,2.3109,.0332;3.2405,-1.1112,-.7332;3.7401,.4808,-.0479;2.2363,3.2077,-.1009;3.8329,1.4626,.2531;2.2482,-1.496,-.1237;1.2532,-2.4677,-.7219;1.8227,-.9222,1.2073;-.0828,-1.7096,-.9329;1.0897,-3.3023,-.0275;1.6443,-2.8557,-1.6663;.4792,-.1803,1.0134;1.6842,-1.7452,1.9216;2.593,-.2512,1.5959;-.6065,-1.078,.3777;-.8313,-2.3909,-1.3517;.0673,-.9151,-1.6748;.1306,.2038,1.9778;.6461,.6876,.3669;-.8177,-1.9011,1.076;-1.8995,-.3082,.1495;-3.1224,-.8057,.6164;-1.8973,.922,-.527;-4.3099,-.0959,.4219;-3.1472,-1.7595,1.1392;-3.08,1.6354,-.7192;-.9643,1.3397,-.895;-4.2921,1.1309,-.2429;-5.2473,-.4992,.7962;-3.0507,2.5924,-1.2339;-5.2123,1.6908,-.3871; 0.7764225 0.3058069 0.2399558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0094,2.5383,-.7416;-3.4445,-.5545,.5987;-3.9509,.8483,-.393;-2.1716,3.3668,-.6948;-3.943,1.7685,-.8688;-2.4137,-1.1245,.2451;-1.5653,-1.9192,1.2079;-1.841,-1.0158,-1.1488;-.1463,-1.3037,1.2761;-1.4937,-2.9501,.835;-2.0377,-1.9359,2.1941;-.4472,-.3561,-1.0657;-1.7336,-2.0307,-1.554;-2.51,-.4512,-1.8024;.4918,-1.1355,-.1201;.4906,-1.9383,1.9024;-.2057,-.328,1.7737;-.0103,-.3053,-2.069;-.5556,.6821,-.7224;.6203,-2.14,-.5468;1.8617,-.484,-.0338;3.012,-1.1782,-.4317;2.0104,.8282,.4438;4.2748,-.5842,-.3567;2.9159,-2.1954,-.8051;3.2688,1.4267,.5202;1.1342,1.3912,.757;4.4078,.7217,.1197;5.1528,-1.1425,-.6717;3.3605,2.4446,.8908;5.3884,1.1869,.1777; 0.000000 3.398697 0.000000 1.965702 1.791076 0.000000 1.179153 4.320870 3.098318 0.000000 1.216700 2.792533 1.035895 2.392159 0.000000 3.839796 1.229830 2.581119 4.594896 3.456651 0.000000 5.074907 2.401018 3.989140 5.650571 4.854334 1.509409 0.000000 3.763320 2.416194 2.915168 4.418401 3.499873 1.510880 2.538888 0.000000 5.198908 3.449362 4.678893 5.458864 5.334130 2.497205 1.548197 2.972339 0.000000 5.908065 3.098455 4.687663 6.534717 5.582723 2.127764 1.098601 2.792414 2.172683 0.000000 5.438788 2.536235 4.255037 6.040011 5.170427 2.144355 1.093619 3.472739 2.195347 1.780871 0.000000 3.879034 3.434133 3.765498 4.119522 4.095442 2.485051 2.976960 1.544225 2.544092 3.381793 3.956157 0.000000 4.812858 3.121012 3.814914 5.482967 4.448034 2.126172 2.769233 1.098085 3.325271 2.571019 3.761557 2.167395 0.000000 3.211143 2.578580 2.398150 3.989706 2.802096 2.157464 3.479810 1.092533 3.973771 3.772712 4.289386 2.192477 1.777528 0.000000 5.112876 4.043398 4.873224 5.262575 5.353610 2.928405 2.570850 2.552359 1.544297 2.854307 3.520547 1.543868 2.794633 3.508518 0.000000 6.267407 4.370307 5.723765 6.478951 6.409065 3.441495 2.170099 3.949292 1.095763 2.469856 2.545048 3.491763 4.111203 4.994057 2.175971 0.000000 4.733155 3.452796 4.483874 4.858975 5.034372 2.801100 2.168044 3.418775 1.096817 3.068424 2.473503 2.849742 4.038201 4.255966 2.173683 1.759125 0.000000 4.340814 4.355767 4.434918 4.477037 4.605123 3.435454 3.969938 2.168613 3.493569 4.198629 4.994273 1.095528 2.492370 2.518154 2.177089 4.323146 3.847723 0.000000 3.076809 3.408882 3.415325 3.133617 3.560318 2.766276 3.392953 2.171843 2.846910 4.061825 4.190026 1.098822 3.072246 2.504099 2.182588 3.853672 2.715368 1.756629 0.000000 5.924405 4.510918 5.463481 6.175829 6.016891 3.295951 2.811435 2.771980 2.147103 2.652225 3.823417 2.142708 2.562609 3.771933 1.098895 2.460872 3.057785 2.465933 3.062325 0.000000 5.776015 5.344214 5.974158 5.615407 6.282095 4.332050 3.917313 3.903272 2.533713 4.253768 4.719762 2.532233 4.198706 4.716022 1.519323 2.782733 2.750497 2.770991 2.770786 2.132259 0.000000 7.082721 6.567880 7.251927 6.898944 7.566053 5.467982 4.918181 4.908319 3.592670 5.004492 5.741757 3.611640 4.950411 5.735854 2.539696 3.518968 3.992484 3.546387 4.033964 2.580423 1.401227 0.000000 5.433948 5.629569 6.019826 5.022956 6.168441 4.839941 4.573545 4.557402 3.144684 5.167877 5.204853 3.117877 5.116859 5.207375 2.545633 3.477191 2.831317 3.417990 2.822387 3.424043 1.404343 2.407362 0.000000 7.934552 7.778262 8.349613 7.568386 8.563227 6.737198 6.191637 6.181926 4.767591 6.347646 6.941225 4.780405 6.294960 6.938430 3.830236 4.610546 4.967769 4.622983 5.006993 3.976462 2.436689 1.397562 2.786241 0.000000 7.584187 6.716961 7.522422 7.538680 7.922100 5.536602 4.920265 4.912932 3.808360 4.764826 5.796543 3.842047 4.712244 5.785956 2.732851 3.643965 4.458837 3.705694 4.509741 2.310755 2.152892 1.087781 3.394356 2.154904 0.000000 6.499477 6.999999 7.300210 5.902390 7.352251 6.234969 5.919128 5.904330 4.437276 6.475833 6.501353 4.416135 6.424945 6.505064 3.832292 4.577365 4.089289 4.522895 4.089565 4.568872 2.436757 2.785251 1.395562 2.413429 3.873026 0.000000 4.553066 4.977485 5.241712 4.115663 5.344405 4.379275 4.295240 4.275184 3.028470 5.075291 4.816184 2.979253 5.027359 4.819231 2.750675 3.579398 2.405138 3.489177 2.355153 3.799135 2.161267 3.397209 1.087574 3.873750 4.298612 2.148007 0.000000 7.684811 7.969740 8.375394 7.137828 8.473962 7.067989 6.620845 6.608687 5.116561 6.987162 7.273899 5.112522 6.934926 7.275050 4.340652 5.059431 5.012148 5.036343 5.034476 4.793598 2.821333 2.421109 2.421546 1.396365 3.404410 1.398146 3.401618 0.000000 8.954043 8.710568 9.323074 8.601259 9.552294 7.621879 7.019175 7.011191 5.648091 7.050758 7.781085 5.668726 6.999277 7.776639 4.693526 5.384747 5.946172 5.414001 5.993167 4.642699 3.416472 2.154554 3.873376 1.087165 2.475927 3.401642 4.960903 2.157904 0.000000 6.576405 7.442346 7.593003 5.828309 7.542821 6.818843 6.588358 6.571891 5.147416 7.257321 7.073031 5.115714 7.208004 7.078290 4.697697 5.335704 4.602680 5.261660 4.587460 5.531192 3.417329 3.872346 2.152970 3.400814 4.960125 1.087119 2.466601 2.158670 4.303616 0.000000 8.555377 9.012806 9.362910 7.916272 9.407883 8.137567 7.685240 7.673042 6.167896 8.056662 8.304493 6.162930 8.004673 8.306015 5.427603 6.060552 6.011343 6.034967 6.032949 5.859050 3.908286 3.407720 3.407425 2.159276 4.303376 2.160476 4.298370 1.086953 2.490620 2.490520 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2532,2.2,.066;3.2583,-1.13,-.6142;3.9738,.3712,.051;2.5156,3.0989,-.1295;4.0968,1.3625,.3255;2.188,-1.4843,-.1229;1.205,-2.3465,-.877;1.704,-1.0252,1.2327;-.1348,-1.5869,-1.034;1.0339,-3.2634,-.2966;1.621,-2.6212,-1.8504;.3935,-.2287,1.0514;1.5009,-1.9155,1.8424;2.4666,-.4269,1.737;-.6767,-1.0614,.3133;-.8722,-2.2515,-1.4978;.0113,-.7474,-1.7246;.0175,.0782,2.0335;.6035,.6967,.4974;-.8984,-1.9347,.9424;-1.9646,-.2765,.1299;-3.1655,-.7277,.6935;-1.9849,.9197,-.6056;-4.3533,-.0097,.5302;-3.1687,-1.6519,1.2672;-3.1679,1.6413,-.7712;-1.0667,1.2946,-1.0518;-4.3587,1.1786,-.2032;-5.2727,-.3795,.9773;-3.1602,2.5662,-1.3425;-5.2806,1.7401,-.3305; 0.8026515 0.2875277 0.2332472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9198,2.569,-.6615;-3.4731,-.6274,.5706;-3.9055,.8796,-.3425;-2.0657,3.3828,-.6367;-3.8694,1.8194,-.7686;-2.4257,-1.169,.2248;-1.5622,-1.9398,1.1944;-1.8507,-1.0415,-1.1674;-.1646,-1.2803,1.2677;-1.4551,-2.9688,.8247;-2.043,-1.9678,2.1762;-.4538,-.3843,-1.092;-1.7495,-2.0521,-1.5861;-2.5262,-.4689,-1.8082;.4851,-1.1396,-.1263;.4812,-1.8735,1.9245;-.261,-.2895,1.7291;-.0138,-.3538,-2.0948;-.5626,.6589,-.7664;.6225,-2.1528,-.5293;1.8509,-.4797,-.0408;3.0082,-1.1795,-.4067;1.9882,.8435,.4082;4.268,-.58,-.3275;2.9208,-2.2054,-.7579;3.2438,1.447,.4888;1.1055,1.4105,.695;4.3902,.7365,.121;5.152,-1.1425,-.6173;3.3272,2.4732,.8378;5.3686,1.206,.183; 0.000000 3.470036 0.000000 1.981704 1.814397 0.000000 1.180035 4.418148 3.120449 0.000000 1.214452 2.817406 1.032526 2.390556 0.000000 3.873255 1.228830 2.590100 4.646553 3.464386 0.000000 5.061353 2.400664 3.975287 5.651285 4.827954 1.509989 0.000000 3.799264 2.413389 2.931451 4.461199 3.524090 1.511630 2.543337 0.000000 5.111747 3.443566 4.610027 5.383778 5.242169 2.492476 1.547124 2.971457 0.000000 5.917897 3.101455 4.709296 6.546114 5.594192 2.131027 1.098643 2.799907 2.170924 0.000000 5.422534 2.533690 4.233293 6.044968 5.133313 2.143028 1.093545 3.474869 2.196925 1.781665 0.000000 3.871466 3.455374 3.751463 4.122661 4.077660 2.497594 2.979271 1.545642 2.540563 3.369903 3.964114 0.000000 4.855770 3.106756 3.845737 5.526234 4.488977 2.125155 2.789090 1.098550 3.354341 2.595935 3.774664 2.169025 0.000000 3.270805 2.565253 2.422618 4.052139 2.849788 2.152480 3.479764 1.093061 3.961864 3.785352 4.284331 2.194306 1.777386 0.000000 5.062959 4.051605 4.837524 5.217188 5.303801 2.932043 2.564412 2.559233 1.544367 2.831101 3.518360 1.544225 2.820885 3.513789 0.000000 6.163627 4.361447 5.653539 6.377698 6.310196 3.440254 2.170914 3.961032 1.095620 2.481688 2.538515 3.491562 4.163183 4.995016 2.178118 0.000000 4.577711 3.431234 4.352092 4.726494 4.868945 2.778851 2.168482 3.388534 1.097168 3.069601 2.488341 2.829238 4.038881 4.204207 2.172953 1.760139 0.000000 4.363692 4.375609 4.442648 4.505395 4.620324 3.444116 3.966334 2.169592 3.490998 4.175988 4.996375 1.095485 2.481049 2.531315 2.177442 4.325347 3.832377 0.000000 3.035803 3.451548 3.376905 3.113841 3.504557 2.791877 3.405494 2.170538 2.838349 4.060589 4.213071 1.098153 3.070807 2.492546 2.177579 3.839697 2.686631 1.758173 0.000000 5.904300 4.506756 5.452849 6.154735 6.001108 3.290606 2.791008 2.785487 2.147121 2.610740 3.802539 2.145383 2.598742 3.792815 1.099066 2.473684 3.058255 2.468141 3.060401 0.000000 5.695563 5.360985 5.922388 5.532962 6.207840 4.339859 3.912378 3.909768 2.532830 4.227803 4.721425 2.534840 4.221705 4.720406 1.519178 2.771445 2.762067 2.776932 2.765434 2.132257 0.000000 7.018356 6.577747 7.214096 6.827277 7.511707 5.470427 4.902024 4.920009 3.588892 4.963773 5.727749 3.617633 4.978769 5.753135 2.538895 3.507313 4.005159 3.558614 4.032294 2.579470 1.401024 0.000000 5.311305 5.658182 5.941388 4.896277 6.053781 4.854443 4.579300 4.557704 3.143802 5.153984 5.222964 3.117874 5.131465 5.197514 2.545066 3.457151 2.843822 3.421452 2.814283 3.423703 1.404102 2.407713 0.000000 7.854433 7.793136 8.302800 7.477614 8.495214 6.742169 6.177075 6.193268 4.762651 6.307776 6.929873 4.787247 6.321491 6.954527 3.829299 4.591734 4.982573 4.637649 5.006171 3.975383 2.436115 1.397409 2.786629 0.000000 7.544348 6.718417 7.502581 7.490535 7.893455 5.533964 4.896870 4.928470 3.805071 4.715528 5.771037 3.849177 4.745685 5.812805 2.732675 3.640969 4.469878 3.718551 4.509796 2.310225 2.153339 1.087874 3.394934 2.154529 0.000000 6.369614 7.030338 7.219754 5.762325 7.233028 6.249429 5.921610 5.906689 4.434132 6.456912 6.515969 4.418610 6.440600 6.499146 3.831257 4.551731 4.103343 4.530916 4.084723 4.567900 2.435753 2.784908 1.395424 2.413299 3.872774 0.000000 4.402942 5.013187 5.144770 3.964866 5.201852 4.398180 4.311686 4.268461 3.030068 5.074639 4.849736 2.974158 5.034243 4.794475 2.749891 3.561711 2.413906 3.485398 2.341612 3.798527 2.160951 3.397266 1.087487 3.874056 4.298878 2.148442 0.000000 7.576763 7.993377 8.309905 7.018260 8.377683 7.078006 6.614092 6.615932 5.111630 6.956499 7.274855 5.117813 6.956074 7.280914 4.339424 5.034359 5.027222 5.049149 5.032297 4.792342 2.820253 2.420660 2.421553 1.396181 3.403894 1.398006 3.401877 0.000000 8.884370 8.721760 9.284579 8.519066 9.496428 7.624385 6.999906 7.025016 5.642584 7.004937 7.762301 5.676735 7.028297 7.799162 4.692652 5.367614 5.961088 5.430512 5.993665 4.641618 3.416031 2.154482 3.873789 1.087190 2.475416 3.401556 4.961233 2.157851 0.000000 6.425161 7.478536 7.499627 5.664360 7.402624 6.836400 6.596024 6.571469 5.144474 7.244712 7.095927 5.117101 7.219832 7.065334 4.696643 5.307878 4.615429 5.268196 4.582100 5.530235 3.416296 3.871984 2.152505 3.400691 4.959855 1.087100 2.466877 2.158636 4.303552 0.000000 8.442087 9.038062 9.294691 7.789670 9.307098 8.148161 7.678190 7.680669 6.162319 8.025196 8.305260 6.168820 8.025699 8.312480 5.426349 6.033413 6.026579 6.049046 6.031541 5.857784 3.907177 3.407290 3.407262 2.159076 4.302815 2.160207 4.298541 1.086925 2.490559 2.490339 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1468,2.2592,.0505;3.3016,-1.1502,-.5764;3.9321,.4399,.0286;2.3837,3.1458,-.1052;4.0152,1.4398,.2725;2.219,-1.4978,-.1102;1.236,-2.3307,-.8977;1.7237,-1.0539,1.2472;-.0854,-1.5423,-1.0589;1.0369,-3.256,-.3399;1.6668,-2.5917,-1.8684;.4026,-.2684,1.0843;1.5345,-1.953,1.8495;2.4842,-.4537,1.7532;-.6535,-1.0768,.2996;-.8194,-2.169,-1.5776;.095,-.67,-1.6994;.0136,-.0057,2.0741;.607,.6786,.5672;-.8797,-1.9772,.8879;-1.9438,-.294,.1256;-3.1514,-.7801,.6436;-1.9597,.9317,-.5591;-4.3427,-.0671,.4845;-3.158,-1.7277,1.1779;-3.1464,1.6479,-.7204;-1.0355,1.3335,-.9679;-4.3442,1.1505,-.1988;-5.2676,-.4638,.8956;-3.1358,2.5957,-1.2528;-5.269,1.7079,-.3236; 0.7906070 0.2926284 0.2350265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5003,2.5382,-1.025;-3.4971,-.7006,.5846;-4.0436,.7053,-.4228;-2.9161,3.5513,-1.1722;-4.2234,1.5641,-.9696;-2.3866,-1.1217,.2643;-1.5119,-1.8946,1.2214;-1.7931,-.8735,-1.1017;-.1098,-1.2586,1.3203;-1.413,-2.9156,.8261;-1.9994,-1.9482,2.1991;-.4011,-.2204,-.9635;-1.6841,-1.847,-1.5996;-2.4683,-.258,-1.7017;.526,-1.0731,-.0717;.5269,-1.8883,1.9516;-.1909,-.2849,1.8178;.0392,-.0998,-1.9592;-.5118,.789,-.534;.6022,-2.0657,-.5367;1.9256,-.4949,.0064;3.0218,-1.2136,-.49;2.1583,.7733,.5596;4.3143,-.6855,-.4351;2.8585,-2.1987,-.922;3.4469,1.3073,.617;1.3184,1.3444,.9487;4.5315,.5783,.1186;5.1493,-1.2621,-.8254;3.6064,2.2921,1.049;5.5358,.9918,.1617; 0.000000 3.616667 0.000000 2.004323 1.813818 0.000000 1.178674 4.637017 3.151568 0.000000 1.214365 2.841045 1.033834 2.387192 0.000000 4.036953 1.230055 2.560358 4.917330 3.479832 0.000000 5.352519 2.402533 3.984000 6.112158 4.910674 1.509511 0.000000 3.815820 2.403569 2.831728 4.565661 3.444702 1.509879 2.553080 0.000000 5.604643 3.510943 4.729755 6.101095 5.489346 2.513602 1.542813 2.974568 0.000000 6.125934 3.050893 4.646568 6.933465 5.584808 2.117015 1.099287 2.833880 2.165272 0.000000 5.724982 2.531087 4.253736 6.515405 5.227119 2.139360 1.093896 3.477504 2.195146 1.779016 0.000000 4.149494 3.494609 3.796981 4.538059 4.218278 2.502424 2.968282 1.543788 2.525652 3.389864 3.942406 0.000000 4.781088 3.061381 3.669704 5.553557 4.298926 2.119838 2.826612 1.098816 3.369069 2.664483 3.813157 2.167135 0.000000 3.056444 2.545875 2.246207 3.871909 2.633752 2.148861 3.483873 1.093054 3.961875 3.816560 4.277056 2.195312 1.774896 0.000000 5.491968 4.093280 4.916069 5.868947 5.506162 2.932378 2.549495 2.545399 1.541523 2.821487 3.507174 1.543450 2.796069 3.505314 0.000000 6.683761 4.412727 5.766658 7.155549 6.558769 3.453061 2.165656 3.966688 1.095621 2.466857 2.539163 3.484426 4.183411 4.997551 2.181289 0.000000 5.196516 3.553139 4.565571 5.575249 5.239193 2.816935 2.166112 3.381878 1.096431 3.065577 2.486550 2.790018 4.043321 4.192168 2.169161 1.761854 0.000000 4.512169 4.397391 4.435995 4.762724 4.681585 3.445677 3.967789 2.165907 3.481471 4.218513 4.986443 1.095363 2.480227 2.525575 2.178839 4.327952 3.788565 0.000000 3.497377 3.518781 3.534524 3.717256 3.816523 2.793350 3.359048 2.174386 2.791592 4.047993 4.144317 1.102533 3.075412 2.507473 2.181382 3.798062 2.605243 1.767739 0.000000 6.185850 4.463711 5.410625 6.658297 6.053823 3.235065 2.754851 2.734540 2.146324 2.576920 3.777129 2.143405 2.530709 3.748685 1.098775 2.495671 3.056747 2.491095 3.064396 0.000000 6.301162 5.457339 6.103839 6.419017 6.557620 4.365202 3.905356 3.898726 2.540163 4.204551 4.725054 2.535746 4.175789 4.720189 1.516331 2.771555 2.793707 2.752950 2.807473 2.124579 0.000000 7.543249 6.626779 7.321702 7.643890 7.774220 5.461576 4.893582 4.865494 3.617485 4.929186 5.743174 3.595465 4.876229 5.702844 2.534509 3.555415 4.063232 3.506498 4.061933 2.565727 1.401630 0.000000 6.135561 5.844312 6.279568 6.038675 6.609737 4.932978 4.585393 4.591841 3.138696 5.141334 5.232708 3.139689 5.127517 5.251834 2.543987 3.418080 2.867286 3.405480 2.885409 3.418075 1.403056 2.407341 0.000000 8.473972 7.877657 8.472843 8.412653 8.845214 6.751415 6.176577 6.146499 4.793969 6.274239 6.956756 4.767665 6.219732 6.913026 3.825327 4.635399 5.052954 4.576320 5.047325 3.961694 2.436569 1.397267 2.786753 0.000000 7.929880 6.701335 7.504780 8.152967 8.019581 5.484417 4.877209 4.839984 3.837009 4.670786 5.779627 3.813220 4.606264 5.722630 2.725895 3.713515 4.524148 3.664661 4.520627 2.292879 2.152890 1.087935 3.393838 2.155442 0.000000 7.243968 7.228546 7.586278 6.980320 7.836840 6.328881 5.933584 5.930226 4.441694 6.441738 6.539439 4.431618 6.417935 6.543394 3.830436 4.529860 4.148551 4.497751 4.155136 4.560806 2.436243 2.785933 1.396097 2.414692 3.873866 0.000000 5.342336 5.244351 5.571400 5.224920 5.868466 4.503011 4.309973 4.336440 2.992203 5.061938 4.838647 3.010301 5.068890 4.891961 2.741046 3.476000 2.384876 3.489766 2.420056 3.787910 2.154050 3.393414 1.087663 3.874414 4.292450 2.154552 0.000000 8.346219 8.143163 8.593147 8.122343 8.877148 7.125435 6.622240 6.602820 5.134178 6.931479 7.305133 5.112695 6.889653 7.280776 4.336714 5.047835 5.092467 4.995831 5.089766 4.781186 2.820451 2.420832 2.421745 1.396751 3.404866 1.398693 3.405940 0.000000 9.449802 8.778607 9.409746 9.398993 9.790602 7.615632 6.997223 6.958759 5.679978 6.966063 7.792500 5.649066 6.901929 7.733302 4.688146 5.428633 6.038129 5.361953 6.028352 4.626639 3.416528 2.154325 3.873969 1.087248 2.476741 3.403070 4.961632 2.158663 0.000000 7.407259 7.722155 7.950288 7.004478 8.118481 6.941648 6.614799 6.618267 5.146975 7.236371 7.122408 5.140348 7.220562 7.139420 4.697812 5.270121 4.653106 5.243672 4.661033 5.525459 3.417573 3.873077 2.154879 3.401493 4.961012 1.087158 2.478580 2.158448 4.304281 0.000000 9.244006 9.199807 9.601541 8.931192 9.841196 8.200158 7.689240 7.667365 6.187022 7.999731 8.341132 6.163024 7.955353 8.312635 5.423674 6.048761 6.096502 5.991948 6.090933 5.846112 3.907419 3.407171 3.407923 2.159107 4.303656 2.161114 4.304722 1.086967 2.490767 2.490150 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8112,2.0408,.0471;3.1679,-1.4667,-.5561;4.0093,.0474,-.0178;3.407,3.1401,-.0847;4.3659,.9799,.2507;2.0357,-1.5821,-.0894;.9745,-2.4274,-.7512;1.6036,-.8634,1.1662;-.3142,-1.6109,-.9812;.7503,-3.2641,-.0744;1.3648,-2.8356,-1.688;.3244,-.0434,.8934;1.3854,-1.6248,1.9278;2.4142,-.2319,1.5388;-.7955,-.9368,.3189;-1.0917,-2.2713,-1.3809;-.1233,-.8443,-1.7414;-.0075,.4248,1.8264;.5556,.7707,.1868;-.9871,-1.7312,1.0534;-2.089,-.1695,.1255;-3.2391,-.5193,.8463;-2.1655,.9142,-.7623;-4.4331,.1885,.6858;-3.1967,-1.3574,1.5387;-3.355,1.6263,-.927;-1.2818,1.1991,-1.3288;-4.4951,1.2652,-.2017;-5.3128,-.1021,1.2549;-3.3937,2.4634,-1.6195;-5.4225,1.818,-.3278; 0.8071274 0.2580571 0.2138548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4177,2.5421,-.9849;-3.4273,-.5774,.6694;-4.0268,.7742,-.3095;-2.7314,3.4801,-1.1908;-4.2144,1.6362,-.8498;-2.3847,-1.0978,.2799;-1.5204,-1.9365,1.1925;-1.8202,-.8813,-1.1057;-.106,-1.3144,1.2836;-1.4426,-2.9462,.7657;-1.9914,-2.0083,2.1768;-.4141,-.2499,-.996;-1.7358,-1.8618,-1.5944;-2.4933,-.259,-1.7007;.5236,-1.0987,-.1103;.5359,-1.9622,1.8907;-.1709,-.3514,1.8056;.0129,-.1379,-1.9985;-.5073,.7597,-.5745;.6185,-2.0863,-.584;1.9141,-.4935,-.0167;3.0366,-1.2189,-.4369;2.1106,.8017,.4881;4.3196,-.6714,-.3581;2.904,-2.2246,-.8304;3.3898,1.3533,.5676;1.2572,1.3868,.8212;4.5006,.6186,.1438;5.1757,-1.2529,-.6908;3.5191,2.3593,.9589;5.497,1.0486,.2042; 0.000000 3.530973 0.000000 1.988074 1.773231 0.000000 1.180390 4.517485 3.126732 0.000000 1.213855 2.797730 1.034478 2.390674 0.000000 3.989452 1.228622 2.558959 4.820849 3.478320 0.000000 5.329092 2.399447 3.985759 6.040440 4.918649 1.511095 0.000000 3.779680 2.413646 2.871140 4.456382 3.483548 1.511713 2.546576 0.000000 5.566575 3.457154 4.719457 6.000277 5.489688 2.499433 1.547890 2.972371 0.000000 6.089902 3.091856 4.655697 6.840049 5.593829 2.130745 1.098898 2.812193 2.171976 0.000000 5.721587 2.526167 4.250471 6.481564 5.232965 2.140522 1.093551 3.474751 2.198707 1.781021 0.000000 4.100901 3.458375 3.817318 4.395593 4.245128 2.496079 2.976301 1.545303 2.534735 3.381042 3.955602 0.000000 4.753398 3.104088 3.721332 5.448915 4.351323 2.125469 2.796174 1.098840 3.352433 2.613745 3.782632 2.168712 0.000000 3.035333 2.567280 2.314036 3.781283 2.697809 2.153627 3.482995 1.092827 3.964769 3.795772 4.283303 2.195414 1.775963 0.000000 5.436420 4.060710 4.924800 5.720887 5.520427 2.934387 2.564595 2.555701 1.544626 2.836616 3.519030 1.544096 2.808860 3.512284 0.000000 6.647515 4.372269 5.757372 7.056217 6.559297 3.445609 2.171782 3.962112 1.095554 2.479617 2.543933 3.488249 4.161347 4.997547 2.179431 0.000000 5.167316 3.456340 4.539645 5.496822 5.229841 2.790329 2.170182 3.387698 1.097316 3.071074 2.489472 2.813992 4.036096 4.206689 2.170607 1.761119 0.000000 4.469793 4.375585 4.472585 4.612359 4.726208 3.444008 3.970962 2.170331 3.488596 4.200686 4.994864 1.095325 2.488686 2.526783 2.179239 4.327523 3.814463 0.000000 3.437459 3.443982 3.529452 3.567565 3.819210 2.775736 3.379033 2.167624 2.813397 4.050172 4.175328 1.098017 3.069464 2.500063 2.175268 3.817582 2.648051 1.761818 0.000000 6.154216 4.496258 5.462316 6.525018 6.106124 3.277621 2.784443 2.769803 2.146753 2.609410 3.799956 2.146742 2.571786 3.777491 1.099430 2.479196 3.056670 2.482743 3.060597 0.000000 6.211330 5.385941 6.081685 6.224863 6.541232 4.351218 3.916674 3.909158 2.538776 4.230284 4.728569 2.537476 4.205148 4.723980 1.519400 2.773956 2.772762 2.769135 2.782925 2.130165 0.000000 7.490262 6.589186 7.340315 7.477939 7.803766 5.469840 4.892440 4.914277 3.583969 4.949014 5.721502 3.627497 4.952672 5.753117 2.536973 3.496228 4.008662 3.570654 4.061160 2.573177 1.401008 0.000000 5.980054 5.709891 6.189027 5.782526 6.518530 4.884595 4.601962 4.563322 3.166036 5.171917 5.251118 3.111666 5.121126 5.206903 2.547211 3.476491 2.875847 3.386128 2.825631 3.422947 1.403915 2.407521 0.000000 8.401536 7.815285 8.470779 8.224694 8.854112 6.748076 6.173327 6.188737 4.763801 6.296032 6.931207 4.795019 6.293924 6.956165 3.827982 4.586839 4.994811 4.639259 5.039225 3.968769 2.436086 1.397159 2.786721 0.000000 7.918922 6.711743 7.569654 8.026936 8.097967 5.520194 4.873377 4.919195 3.789048 4.686212 5.749322 3.864748 4.716235 5.809601 2.729873 3.616735 4.462283 3.751923 4.539626 2.302862 2.153763 1.088034 3.395075 2.153953 0.000000 7.082829 7.085982 7.490700 6.714536 7.740326 6.279819 5.943377 5.910825 4.455315 6.471243 6.545826 4.414157 6.425204 6.508143 3.832388 4.570328 4.137317 4.495703 4.104190 4.564808 2.435104 2.783896 1.395364 2.412607 3.871920 0.000000 5.143123 5.081861 5.438184 4.933476 5.726445 4.441805 4.347082 4.281050 3.060776 5.105516 4.890555 2.962126 5.034526 4.809871 2.753833 3.588822 2.455527 3.438477 2.335507 3.800661 2.160792 3.396890 1.086987 3.873646 4.299042 2.147941 0.000000 8.226432 8.034814 8.540843 7.891259 8.830261 7.097341 6.624248 6.615424 5.124052 6.958144 7.292464 5.119331 6.933009 7.286095 4.339383 5.042884 5.052253 5.029963 5.061137 4.787171 2.820004 2.420115 2.421637 1.395955 3.403236 1.397578 3.401300 0.000000 9.398737 8.736054 9.430855 9.229015 9.825799 7.624099 6.989433 7.018129 5.638982 6.985051 7.756413 5.687285 6.996938 7.798850 4.690746 5.356769 5.969160 5.441307 6.030007 4.634073 3.416035 2.154429 3.873788 1.087095 2.474839 3.400720 4.960731 2.157437 0.000000 7.206343 7.547204 7.814172 6.704196 7.974983 6.875150 6.626096 6.578157 5.171322 7.266618 7.136181 5.108762 7.207711 7.076579 4.698310 5.333187 4.656261 5.222517 4.595862 5.527898 3.415574 3.871017 2.152121 3.400054 4.959047 1.087147 2.465971 2.158212 4.302732 0.000000 9.116831 9.083101 9.541535 8.692808 9.786017 8.169075 7.689662 7.679954 6.175882 8.026884 8.325368 6.169851 8.001163 8.317632 5.426255 6.043257 6.053841 6.027756 6.061456 5.852223 3.906878 3.406772 3.407225 2.158883 4.302082 2.159840 4.297775 1.086876 2.490137 2.489881 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7315,2.0538,.0475;3.1307,-1.3544,-.6533;4.0058,.0916,-.117;3.2165,3.1149,-.0004;4.3656,1.0239,.1506;2.0534,-1.5625,-.1004;1.0018,-2.4599,-.7107;1.6379,-.8809,1.1833;-.3021,-1.6555,-.9312;.802,-3.2849,-.0128;1.3787,-2.8783,-1.6481;.3421,-.0743,.9421;1.4408,-1.6602,1.9325;2.443,-.2431,1.5565;-.7812,-.9613,.3628;-1.0814,-2.3261,-1.3097;-.1295,-.8986,-1.7067;.0162,.3798,1.8842;.5575,.7495,.2488;-.9908,-1.7497,1.0998;-2.0644,-.1776,.1439;-3.2497,-.5578,.7867;-2.0965,.9428,-.7014;-4.4348,.157,.5951;-3.2442,-1.424,1.4451;-3.2773,1.6606,-.895;-1.1912,1.2598,-1.2128;-4.4523,1.2707,-.2464;-5.3423,-.1561,1.1051;-3.2793,2.5272,-1.5515;-5.3718,1.8306,-.3958; 0.8091857 0.2644688 0.2176600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.548,2.5115,-1.0138;-3.4642,-.6332,.6339;-4.1156,.7241,-.3416;-2.8884,3.4691,-1.2189;-4.319,1.5847,-.878;-2.3832,-1.0913,.2706;-1.5119,-1.9023,1.2011;-1.8005,-.8474,-1.1042;-.102,-1.2728,1.2944;-1.4264,-2.9181,.7893;-1.9911,-1.9659,2.1821;-.3909,-.2266,-.9909;-1.7222,-1.8236,-1.6041;-2.4705,-.2176,-1.6952;.5359,-1.0795,-.0987;.537,-1.9089,1.9168;-.1758,-.3012,1.8;.0402,-.1194,-1.9922;-.4799,.7837,-.5713;.6162,-2.073,-.5625;1.9351,-.4944,-.01;3.0421,-1.2239,-.4636;2.1563,.7851,.5248;4.3338,-.6964,-.3871;2.8905,-2.2171,-.8813;3.4444,1.316,.6031;1.3154,1.373,.8839;4.5396,.5769,.147;5.1775,-1.2809,-.7455;3.5932,2.3091,1.0201;5.5428,.9906,.2078; 0.000000 3.551240 0.000000 1.992248 1.793952 0.000000 1.180697 4.537959 3.132222 0.000000 1.213290 2.817032 1.034269 2.390412 0.000000 3.998360 1.228978 2.582987 4.823998 3.496806 0.000000 5.341693 2.396638 4.007195 6.050050 4.935796 1.510897 0.000000 3.787379 2.415534 2.900171 4.452933 3.508426 1.512989 2.551613 0.000000 5.614613 3.485642 4.772167 6.046981 5.537887 2.507018 1.546879 2.969755 0.000000 6.101887 3.065484 4.666501 6.853188 5.605530 2.126400 1.099365 2.830784 2.171716 0.000000 5.717098 2.518525 4.256629 6.473866 5.233578 2.138334 1.093607 3.476660 2.199337 1.779058 0.000000 4.179108 3.500048 3.898592 4.466243 4.327077 2.511642 2.978181 1.544412 2.529963 3.389080 3.956466 0.000000 4.740790 3.075745 3.716589 5.433289 4.345894 2.118393 2.814182 1.099516 3.365993 2.648410 3.798375 2.167649 0.000000 3.012226 2.566095 2.329261 3.740762 2.707949 2.152974 3.485086 1.093063 3.957422 3.815184 4.280149 2.195653 1.774083 0.000000 5.514689 4.091064 4.994933 5.802666 5.592522 2.942423 2.561225 2.554217 1.544328 2.831920 3.517559 1.543598 2.814088 3.511503 0.000000 6.694428 4.391177 5.803433 7.105489 6.602795 3.450491 2.170272 3.964484 1.095553 2.478853 2.542591 3.485076 4.184238 4.995189 2.179404 0.000000 5.215396 3.504764 4.599996 5.539536 5.281542 2.799302 2.169678 3.372341 1.097797 3.071464 2.492511 2.800205 4.036975 4.182019 2.171989 1.762527 0.000000 4.555663 4.409202 4.550480 4.695936 4.811244 3.455093 3.973030 2.169475 3.486040 4.209607 4.996032 1.095424 2.482093 2.530114 2.180186 4.327739 3.802741 0.000000 3.548852 3.516514 3.643468 3.664897 3.933778 2.801227 3.379488 2.165275 2.802272 4.055908 4.174320 1.097567 3.067211 2.495662 2.174160 3.804530 2.625350 1.762139 0.000000 6.209901 4.489356 5.501225 6.590031 6.151052 3.264114 2.769156 2.763402 2.145771 2.591165 3.787099 2.146470 2.572063 3.775417 1.099370 2.485954 3.057519 2.488521 3.059832 0.000000 6.333055 5.439338 6.181136 6.358976 6.647595 4.368413 3.915476 3.908561 2.541119 4.220617 4.731368 2.538559 4.205218 4.725055 1.519216 2.769149 2.787423 2.767765 2.789421 2.129996 0.000000 7.595117 6.624597 7.419107 7.600367 7.889651 5.476372 4.895941 4.899302 3.602543 4.940463 5.734383 3.613640 4.935483 5.737477 2.536718 3.522925 4.041113 3.545176 4.055462 2.572093 1.401209 0.000000 6.155212 5.797668 6.331784 5.974354 6.673622 4.918583 4.597272 4.579854 3.150689 5.159412 5.245487 3.131962 5.136164 5.228894 2.547783 3.437600 2.871360 3.410518 2.854996 3.423892 1.404302 2.407887 0.000000 8.532656 7.864780 8.568138 8.378730 8.961924 6.760661 6.176435 6.177935 4.778666 6.284929 6.943784 4.786258 6.279082 6.945452 3.828019 4.603636 5.027539 4.620034 5.039487 3.968150 2.436511 1.397354 2.787111 0.000000 7.989482 6.722082 7.617606 8.114334 8.150523 5.514166 4.880178 4.891969 3.818407 4.681699 5.768604 3.839516 4.685541 5.779360 2.729553 3.669198 4.501391 3.709309 4.523340 2.301000 2.153983 1.088066 3.395527 2.154070 0.000000 7.275818 7.178387 7.641836 6.932514 7.908071 6.314049 5.939726 5.924941 4.444869 6.456627 6.542864 4.430636 6.436084 6.528487 3.832851 4.536402 4.141740 4.515017 4.130754 4.565450 2.435490 2.784113 1.395478 2.412763 3.872168 0.000000 5.343226 5.189579 5.605290 5.146550 5.907307 4.486504 4.338424 4.311810 3.029473 5.093154 4.875100 2.997514 5.063130 4.849234 2.754640 3.527542 2.421955 3.482174 2.384954 3.802125 2.161083 3.397252 1.087022 3.874072 4.299507 2.148204 0.000000 8.396335 8.109312 8.670222 8.087300 8.974462 7.121983 6.623996 6.617442 5.126558 6.944115 7.297703 5.123464 6.930960 7.291509 4.339712 5.033051 5.073268 5.030462 5.074808 4.787279 2.820517 2.420368 2.421992 1.396025 3.403444 1.397734 3.401736 0.000000 9.517814 8.775005 9.515546 9.372573 9.920354 7.631016 6.994492 7.000648 5.659867 6.974817 7.773559 5.672650 6.974046 7.779759 4.690730 5.386674 6.008127 5.412526 6.024885 4.633134 3.416506 2.154656 3.874279 1.087195 2.474921 3.400992 4.961257 2.157594 0.000000 7.427938 7.655914 7.987049 6.954808 8.168934 6.916805 6.620494 6.600638 5.153613 7.250793 7.128156 5.132940 7.226275 7.108162 4.699109 5.285461 4.650531 5.253162 4.631382 5.529043 3.416136 3.871365 2.152365 3.400244 4.959426 1.087275 2.466423 2.158319 4.303002 0.000000 9.297764 9.162113 9.677755 8.903008 9.939241 8.195131 7.689238 7.682715 6.177978 8.011668 8.330576 6.174756 7.998940 8.324355 5.426632 6.032075 6.075088 6.029203 6.076442 5.852391 3.907437 3.407112 3.407558 2.159052 4.302371 2.159981 4.298190 1.086920 2.490404 2.489851 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8536,2.0045,.0448;3.1429,-1.4128,-.6096;4.0767,.0297,-.0945;3.3715,3.0806,-.0172;4.4558,.9576,.1605;2.0366,-1.5544,-.0933;.9758,-2.4306,-.7177;1.6135,-.835,1.1686;-.3206,-1.6178,-.9447;.7658,-3.2579,-.0248;1.3575,-2.8508,-1.6524;.3144,-.0361,.925;1.4238,-1.6014,1.934;2.42,-.1906,1.5279;-.8045,-.9314,.3513;-1.1001,-2.2824,-1.3331;-.1365,-.8566,-1.714;-.0114,.4225,1.865;.5265,.7831,.2261;-1.0018,-1.7239,1.0873;-2.0969,-.161,.1414;-3.2641,-.5288,.824;-2.1572,.9337,-.7362;-4.4588,.172,.6389;-3.2368,-1.3744,1.5082;-3.3481,1.6366,-.924;-1.2666,1.2408,-1.2784;-4.5048,1.2584,-.2366;-5.3517,-.1316,1.1797;-3.3725,2.4817,-1.6076;-5.4322,1.806,-.3827; 0.8245861 0.2562767 0.2134494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0945,2.3897,-1.3087;-3.4286,-.5618,.685;-4.2488,.6478,-.3178;-3.6638,3.3911,-1.7632;-4.6606,1.3988,-.9008;-2.3385,-.9874,.3085;-1.4736,-1.8474,1.2003;-1.7523,-.6756,-1.0508;-.0465,-1.2651,1.3083;-1.4195,-2.8467,.7443;-1.9483,-1.943,2.1809;-.3295,-.0918,-.9099;-1.6951,-1.6243,-1.6041;-2.412,-.0035,-1.6056;.5795,-1.0253,-.0824;.5788,-1.9489,1.8928;-.0856,-.3168,1.8596;.0962,.0681,-1.9065;-.3933,.8922,-.425;.6101,-1.9945,-.6005;2.0038,-.5071,.0115;3.0675,-1.2518,-.5154;2.2933,.722,.6251;4.3829,-.7876,-.4337;2.8626,-2.2069,-.9947;3.6054,1.1899,.7098;1.4861,1.3182,1.0432;4.6567,.4362,.18;5.1919,-1.383,-.8497;3.8076,2.1445,1.1894;5.6788,.8001,.2458; 0.000000 3.623435 0.000000 2.009910 1.772452 0.000000 1.181018 4.655507 3.155425 0.000000 1.211882 2.806515 1.036052 2.388787 0.000000 4.135639 1.229294 2.591453 5.021887 3.542399 0.000000 5.578197 2.395836 4.028933 6.404689 5.010878 1.510887 0.000000 3.866292 2.415746 2.919149 4.549625 3.575467 1.512789 2.553023 0.000000 6.049167 3.510239 4.895247 6.648224 5.767729 2.515991 1.545175 2.970290 0.000000 6.228175 3.043178 4.620081 7.087612 5.588897 2.119314 1.099748 2.836700 2.169025 0.000000 5.962883 2.517322 4.271858 6.852115 5.293539 2.138078 1.093640 3.476859 2.199519 1.777614 0.000000 4.526760 3.516943 4.032220 4.896492 4.580428 2.514536 2.973902 1.544378 2.525317 3.393268 3.949771 0.000000 4.685715 3.061661 3.652187 5.390230 4.292774 2.116007 2.821904 1.099712 3.365844 2.661828 3.806796 2.166881 0.000000 2.940457 2.567453 2.335936 3.621479 2.742180 2.153394 3.486115 1.093011 3.959536 3.819783 4.279496 2.197402 1.772207 0.000000 5.917061 4.107105 5.115414 6.350947 5.831338 2.944320 2.556653 2.548973 1.543824 2.827887 3.514881 1.543522 2.801433 3.508988 0.000000 7.135278 4.409297 5.910654 7.738270 6.816343 3.456184 2.168519 3.964841 1.095520 2.473500 2.543449 3.482676 4.183799 4.996789 2.180478 0.000000 5.782223 3.551761 4.796255 6.298902 5.611907 2.816257 2.168892 3.372984 1.097631 3.069774 2.493471 2.789325 4.036971 4.185420 2.171592 1.762467 0.000000 4.827908 4.420018 4.662547 5.019964 5.040771 3.456610 3.973079 2.168487 3.483168 4.221405 4.993110 1.095406 2.482842 2.527216 2.180879 4.328456 3.790053 0.000000 4.089305 3.543885 3.864801 4.328000 4.323562 2.802668 3.363610 2.167149 2.788978 4.049646 4.152972 1.098776 3.068797 2.504272 2.177208 3.793239 2.603015 1.764464 0.000000 6.469538 4.473880 5.538096 6.972926 6.275704 3.245681 2.757906 2.742799 2.146232 2.579490 3.779359 2.144492 2.541277 3.755919 1.099376 2.493863 3.057865 2.494796 3.061069 0.000000 6.879151 5.474190 6.366892 7.103972 6.991313 4.378849 3.911754 3.907034 2.541574 4.210621 4.731449 2.542761 4.188064 4.729435 1.518517 2.765574 2.795916 2.765551 2.809665 2.128196 0.000000 8.073638 6.641985 7.561511 8.271861 8.179109 5.474821 4.890817 4.883550 3.608705 4.925788 5.736338 3.611224 4.899615 5.724645 2.535538 3.532537 4.056739 3.536357 4.072070 2.568598 1.401365 0.000000 6.879279 5.864427 6.610167 6.950889 7.151444 4.947357 4.595932 4.596641 3.144826 5.151201 5.245371 3.146067 5.136347 5.257615 2.547734 3.417634 2.874425 3.415235 2.889531 3.422699 1.403976 2.407583 0.000000 9.095417 7.894390 8.751044 9.163962 9.315763 6.765218 6.171863 6.167179 4.783472 6.268580 6.946544 4.787243 6.245965 6.939658 3.826980 4.607817 5.044634 4.612712 5.062945 3.964679 2.436628 1.397321 2.786842 0.000000 8.344357 6.716185 7.692896 8.632606 8.343201 5.498858 4.873444 4.862674 3.828005 4.665843 5.770510 3.830234 4.635059 5.748887 2.727861 3.690541 4.517946 3.695956 4.530961 2.296661 2.153945 1.088033 3.395105 2.154154 0.000000 8.049945 7.248846 7.939704 7.987592 8.424020 6.342884 5.938239 5.940101 4.440904 6.445551 6.543934 4.444040 6.431878 6.557007 3.832875 4.517970 4.149220 4.518566 4.167211 4.563909 2.435720 2.784370 1.395599 2.413001 3.872393 0.000000 6.149928 5.274069 5.932160 6.220400 6.447214 4.525794 4.336492 4.341271 3.015321 5.086992 4.870775 3.016374 5.077944 4.894638 2.753270 3.495503 2.410353 3.492050 2.422551 3.800311 2.159595 3.396320 1.087081 3.873877 4.298125 2.149243 0.000000 9.089270 8.162236 8.921926 9.040872 9.429006 7.139746 6.620917 6.620109 5.127088 6.929324 7.299979 5.131127 6.911835 7.303954 4.339147 5.025069 5.086995 5.028561 5.106443 4.784589 2.820658 2.420437 2.421865 1.396117 3.403577 1.397857 3.402328 0.000000 10.033973 8.794451 9.671344 10.101961 10.237821 7.629237 6.989106 6.983045 5.666688 6.956565 7.776901 5.670702 6.932410 7.764905 4.689467 5.396495 6.027391 5.402650 6.045733 4.629188 3.416606 2.154557 3.874053 1.087241 2.474946 3.401316 4.961104 2.157806 0.000000 8.291136 7.742093 8.331717 8.129758 8.754122 6.954105 6.620174 6.624492 5.147164 7.241032 7.128876 5.150095 7.230975 7.149076 4.699556 5.260763 4.654471 5.260236 4.671372 5.528033 3.416479 3.871641 2.152880 3.400421 4.959671 1.087293 2.468544 2.158351 4.303255 0.000000 10.022944 9.219054 9.944753 9.901141 10.419951 8.214375 7.686158 7.686321 6.178358 7.995787 8.333120 6.183059 7.979569 8.338699 5.426075 6.023198 6.089324 6.027670 6.109658 5.849570 3.907588 3.407140 3.407541 2.159090 4.302484 2.160109 4.299188 1.086930 2.490582 2.489859 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4141,1.7574,.0262;3.0021,-1.5156,-.6244;4.1366,-.2197,-.2058;4.2266,2.9227,.0654;4.7412,.5905,.021;1.903,-1.5271,-.0739;.8009,-2.4564,-.5262;1.5415,-.6092,1.073;-.5001,-1.6707,-.8053;.6188,-3.1739,.2871;1.1356,-3.0129,-1.4061;.2414,.1646,.7629;1.3767,-1.2437,1.9559;2.3708,.0669,1.2964;-.9098,-.7975,.4001;-1.3013,-2.3758,-1.0525;-.3528,-1.032,-1.6857;-.0321,.7747,1.6306;.4268,.8553,-.0713;-1.0563,-1.4694,1.2578;-2.2179,-.0649,.1591;-3.332,-.3129,.9722;-2.3479,.8729,-.8776;-4.5422,.3526,.7598;-3.2504,-1.0364,1.7807;-3.5545,1.54,-1.0942;-1.4989,1.0822,-1.5235;-4.6577,1.2823,-.2753;-5.393,.1436,1.4036;-3.6336,2.2624,-1.903;-5.5977,1.8014,-.4437; 0.8808631 0.2279993 0.1967050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1629,2.3905,-1.313;-3.4123,-.5384,.6941;-4.2712,.6627,-.288;-3.7541,3.3826,-1.8072;-4.7071,1.4063,-.8624;-2.3297,-.9736,.308;-1.4675,-1.8434,1.1929;-1.7481,-.6628,-1.0532;-.0379,-1.2681,1.2998;-1.4192,-2.8404,.7315;-1.9399,-1.9419,2.1743;-.3186,-.0932,-.9194;-1.7039,-1.6095,-1.6111;-2.4042,.0184,-1.601;.5876,-1.0287,-.0913;.5857,-1.9553,1.8819;-.0719,-.3206,1.8531;.1047,.059,-1.9183;-.3703,.893,-.4393;.6179,-1.9979,-.6094;2.0122,-.5116,.0078;3.0786,-1.2603,-.5079;2.2995,.7187,.6202;4.3943,-.7986,-.4168;2.8758,-2.2163,-.9861;3.6118,1.1841,.7141;1.4906,1.3188,1.0294;4.6658,.4263,.1956;5.2054,-1.3972,-.8242;3.8119,2.1395,1.1929;5.6881,.7882,.2689; 0.000000 3.629161 0.000000 2.011838 1.773484 0.000000 1.181383 4.663489 3.158013 0.000000 1.211511 2.807437 1.035809 2.388842 0.000000 4.160011 1.229025 2.608150 5.047740 3.561789 0.000000 5.609887 2.394534 4.041615 6.445177 5.027957 1.510941 0.000000 3.901552 2.416242 2.951102 4.578067 3.615815 1.512495 2.552906 0.000000 6.101421 3.505037 4.916275 6.715048 5.799046 2.514427 1.544695 2.971044 0.000000 6.250673 3.045175 4.630961 7.115005 5.602353 2.119777 1.099732 2.834617 2.168682 0.000000 5.989422 2.515657 4.275785 6.891613 5.300013 2.138387 1.093626 3.477003 2.199198 1.777732 0.000000 4.593755 3.517465 4.073479 4.967115 4.638003 2.515152 2.974068 1.544550 2.526637 3.388800 3.951916 0.000000 4.704856 3.062612 3.674849 5.400308 4.321469 2.116302 2.823633 1.099717 3.371209 2.661522 3.807263 2.167168 0.000000 2.966970 2.567844 2.371660 3.630818 2.788436 2.152622 3.485608 1.093025 3.958334 3.818842 4.279160 2.196943 1.772178 0.000000 5.979258 4.105655 5.148599 6.422999 5.878662 2.945001 2.556635 2.552347 1.543889 2.826037 3.515010 1.543464 2.810394 3.510923 0.000000 7.186345 4.404792 5.928967 7.806234 6.844447 3.455492 2.168615 3.966334 1.095534 2.475174 2.542508 3.483247 4.190830 4.996572 2.179960 0.000000 5.840444 3.542407 4.815136 6.377295 5.642842 2.812701 2.168524 3.372415 1.097779 3.069692 2.494262 2.792796 4.040484 4.181529 2.171914 1.762319 0.000000 4.900466 4.421589 4.708556 5.094010 5.107202 3.456661 3.971190 2.168405 3.483857 4.213078 4.993330 1.095454 2.479788 2.529156 2.180449 4.327899 3.794582 0.000000 4.170070 3.547846 3.910598 4.418017 4.387514 2.807451 3.369872 2.166942 2.793800 4.050893 4.163142 1.098125 3.068257 2.500177 2.175315 3.796790 2.611001 1.763099 0.000000 6.527584 4.480115 5.575450 7.035555 6.325250 3.252521 2.760625 2.752637 2.146508 2.580212 3.780804 2.144967 2.558357 3.765863 1.099347 2.491877 3.058279 2.491465 3.059877 0.000000 6.949789 5.467820 6.399094 7.190961 7.041718 4.376716 3.909824 3.910016 2.538622 4.209715 4.728543 2.543159 4.199518 4.730095 1.518790 2.762578 2.790258 2.770236 2.801724 2.129296 0.000000 8.149668 6.640610 7.600443 8.362509 8.237412 5.476994 4.888755 4.893985 3.602855 4.925735 5.731009 3.615629 4.920545 5.735089 2.536196 3.522642 4.047658 3.546038 4.066585 2.570857 1.401315 0.000000 6.949453 5.848910 6.633392 7.045163 7.194686 4.938643 4.591550 4.592525 3.142045 5.148613 5.240848 3.143901 5.140668 5.248659 2.547574 3.417529 2.867688 3.420002 2.877657 3.423337 1.404029 2.407569 0.000000 9.176073 7.889530 8.788838 9.263520 9.375337 6.765198 6.167955 6.176739 4.776167 6.267716 6.938551 4.791867 6.266783 6.949067 3.827512 4.596501 5.032730 4.625067 5.056104 3.966928 2.436585 1.397340 2.786769 0.000000 8.418642 6.721478 7.736673 8.716550 8.404755 5.505985 4.873542 4.878291 3.822849 4.667572 5.766674 3.836184 4.661831 5.766311 2.728894 3.679448 4.510457 3.704775 4.528197 2.299492 2.153975 1.088008 3.395139 2.154071 0.000000 8.124703 7.232213 7.963529 8.089898 8.469900 6.334143 5.932465 5.938189 4.435830 6.442653 6.536496 4.443858 6.439510 6.550579 3.832838 4.514122 4.138993 4.527138 4.156005 4.565030 2.435737 2.784357 1.395560 2.412929 3.872355 0.000000 6.212710 5.253525 5.946789 6.309696 6.480613 4.513273 4.333154 4.330435 3.016813 5.084736 4.869418 3.010801 5.074634 4.876374 2.753544 3.502210 2.409848 3.492380 2.408628 3.800947 2.160142 3.396625 1.087113 3.873830 4.298627 2.148757 0.000000 9.169531 8.150720 8.953201 9.145787 9.483224 7.135031 6.615389 6.624415 5.120062 6.927157 7.291032 5.133947 6.926892 7.306057 4.339444 5.016294 5.074561 5.040560 5.097405 4.786412 2.820690 2.420480 2.421841 1.396098 3.403531 1.397839 3.402022 0.000000 10.116858 8.792412 9.712699 10.202220 10.301413 7.631385 6.985344 6.995836 5.658627 6.956116 7.768065 5.676604 6.957205 7.778991 4.690045 5.382945 6.014734 5.416167 6.040023 4.631595 3.416510 2.154491 3.873981 1.087242 2.474701 3.401285 4.961059 2.157836 0.000000 8.363029 7.720663 8.349284 8.233446 8.794064 6.942129 6.613284 6.618973 5.142390 7.237193 7.120724 5.148590 7.234747 7.137518 4.699216 5.258432 4.644568 5.267953 4.659273 5.528777 3.416387 3.871601 2.152684 3.400409 4.959605 1.087266 2.467557 2.158430 4.303334 0.000000 10.105091 9.206371 9.975662 10.009821 10.474872 8.209126 7.679932 7.690874 6.170741 7.993369 8.322883 6.186241 7.995328 8.341104 5.426379 6.013580 6.075919 6.040723 6.100596 5.851495 3.907628 3.407219 3.407502 2.159138 4.302461 2.160077 4.298730 1.086939 2.490729 2.489975 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4842,1.725,.0212;2.9767,-1.5099,-.6369;4.1511,-.2418,-.2396;4.3263,2.8934,.096;4.7808,.5511,-.0213;1.8843,-1.521,-.0739;.7794,-2.4534,-.5129;1.5318,-.5989,1.0721;-.5214,-1.6679,-.7904;.6008,-3.1646,.3067;1.1086,-3.0168,-1.3905;.227,.1712,.7721;1.3778,-1.229,1.9601;2.3617,.0803,1.2832;-.9266,-.7892,.4126;-1.3247,-2.3726,-1.0318;-.3767,-1.0331,-1.6743;-.0423,.7789,1.6428;.4047,.8649,-.0605;-1.0758,-1.4576,1.2726;-2.2324,-.0542,.1651;-3.3521,-.3016,.9705;-2.3555,.8819,-.8741;-4.561,.3631,.7485;-3.276,-1.0237,1.7808;-3.5608,1.5482,-1.1001;-1.5023,1.0916,-1.5143;-4.6697,1.291,-.289;-5.4163,.1545,1.3866;-3.6343,2.2689,-1.9108;-5.6088,1.8093,-.465; 0.8886107 0.2249207 0.1947886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3116,2.3669,-1.3536;-3.3939,-.501,.7018;-4.2941,.6745,-.261;-3.9735,3.3509,-1.9139;-4.7888,1.3847,-.8297;-2.315,-.9402,.3107;-1.4601,-1.8268,1.1862;-1.7338,-.6233,-1.0491;-.0234,-1.2717,1.294;-1.4258,-2.8203,.7156;-1.9311,-1.9286,2.1679;-.2952,-.0768,-.9171;-1.7074,-1.5641,-1.6182;-2.382,.0746,-1.5857;.6022,-1.027,-.096;.5931,-1.9722,1.8679;-.043,-.3294,1.8567;.1272,.0735,-1.9166;-.3286,.9081,-.4332;.6255,-1.9923,-.6216;2.0304,-.5205,.0095;3.0936,-1.2735,-.5065;2.3238,.704,.6305;4.412,-.8212,-.4079;2.8861,-2.2252,-.9911;3.6388,1.1601,.7315;1.5177,1.308,1.0395;4.6896,.3981,.2127;5.2205,-1.4231,-.8156;3.8434,2.1113,1.2167;5.714,.7527,.2917; 0.000000 3.645837 0.000000 2.014512 1.766195 0.000000 1.181651 4.692007 3.161875 0.000000 1.211161 2.801313 1.035592 2.388667 0.000000 4.206329 1.228716 2.617420 5.110054 3.581211 0.000000 5.671752 2.394110 4.047548 6.537268 5.045560 1.511119 0.000000 3.959714 2.415934 2.976692 4.643107 3.662415 1.512414 2.553411 0.000000 6.215876 3.507739 4.944110 6.874689 5.854454 2.515588 1.543918 2.972502 0.000000 6.286169 3.041734 4.625377 7.175486 5.601691 2.118766 1.099836 2.834722 2.167817 0.000000 6.043062 2.515297 4.273087 6.978863 5.303710 2.138559 1.093622 3.477338 2.198776 1.777527 0.000000 4.721635 3.521721 4.121426 5.125711 4.726088 2.516475 2.973714 1.544560 2.527876 3.386807 3.952500 0.000000 4.722738 3.058824 3.680186 5.420260 4.337227 2.116295 2.827446 1.099750 3.376639 2.665263 3.810106 2.167454 0.000000 3.005331 2.566681 2.402219 3.657160 2.842609 2.151847 3.485446 1.093220 3.958234 3.819701 4.278445 2.196552 1.772345 0.000000 6.102957 4.108763 5.186192 6.588503 5.951278 2.946771 2.556689 2.555100 1.543763 2.826226 3.515089 1.543522 2.817818 3.512630 0.000000 7.298073 4.406816 5.951663 7.968114 6.892778 3.456487 2.168293 3.967731 1.095553 2.474535 2.542424 3.483869 4.196600 4.996769 2.179455 0.000000 5.983059 3.548426 4.854329 6.573493 5.716395 2.815221 2.167897 3.374770 1.097687 3.068998 2.493831 2.796645 4.045896 4.181417 2.171610 1.761666 0.000000 5.027891 4.425387 4.759201 5.249518 5.202633 3.457293 3.969586 2.168235 3.484217 4.208805 4.992787 1.095474 2.477187 2.530947 2.179780 4.327114 3.798571 0.000000 4.340421 3.559477 3.976106 4.630856 4.503037 2.813501 3.373795 2.167762 2.797835 4.052736 4.169039 1.097863 3.068693 2.497896 2.173698 3.800112 2.618582 1.762026 0.000000 6.626724 4.486720 5.607530 7.167327 6.384500 3.259268 2.764971 2.761005 2.147025 2.584895 3.784400 2.145697 2.572775 3.774469 1.099355 2.489738 3.058427 2.488515 3.059112 0.000000 7.100478 5.468334 6.442142 7.398314 7.129925 4.376084 3.908259 3.911616 2.536218 4.211087 4.726020 2.542444 4.208324 4.729555 1.519011 2.761618 2.783492 2.772208 2.793243 2.130294 0.000000 8.294962 6.644064 7.644126 8.562088 8.324762 5.480150 4.889488 4.901068 3.599659 4.930647 5.729699 3.617215 4.936571 5.741420 2.536937 3.518258 4.039107 3.549918 4.059074 2.573166 1.401253 0.000000 7.122507 5.843711 6.677757 7.289446 7.292742 4.932028 4.586029 4.587710 3.138987 5.146648 5.234402 3.140666 5.143107 5.239512 2.547162 3.418848 2.858940 3.422035 2.865038 3.423745 1.404009 2.407487 0.000000 9.335940 7.890855 8.834885 9.486409 9.470922 6.766372 6.167134 6.182320 4.772046 6.272074 6.935164 4.792819 6.282038 6.953306 3.828049 4.592120 5.021715 4.629929 5.046262 3.969192 2.436501 1.397329 2.786638 0.000000 8.545520 6.728808 7.777968 8.888140 8.482999 5.513423 4.877358 4.890069 3.820511 4.675449 5.768292 3.839502 4.683035 5.778896 2.730034 3.673630 4.503777 3.708376 4.523657 2.302402 2.153942 1.087976 3.395066 2.154002 0.000000 8.307397 7.226254 8.009506 8.351374 8.573908 6.327485 5.926804 5.934323 4.431939 6.441631 6.528993 4.441192 6.443944 6.542042 3.832621 4.514285 4.128037 4.530421 4.142531 4.566009 2.435716 2.784330 1.395513 2.412862 3.872296 0.000000 6.389771 5.245043 5.989183 6.561235 6.578129 4.502907 4.326199 4.320306 3.015773 5.080608 4.862481 3.005450 5.070884 4.860173 2.753154 3.507261 2.405208 3.492329 2.395398 3.800975 2.160421 3.396737 1.087136 3.873719 4.298831 2.148424 0.000000 9.346112 8.147970 9.000388 9.396282 9.586368 7.131997 6.611810 6.625318 5.115649 6.928878 7.284938 5.133183 6.937116 7.303835 4.339636 5.013864 5.062562 5.045220 5.085198 4.788162 2.820661 2.420486 2.421766 1.396076 3.403475 1.397816 3.401777 0.000000 10.271987 8.795417 9.758816 10.417623 10.395610 7.634500 6.985672 7.003979 5.654351 6.962044 7.765448 5.678489 6.975649 7.786773 4.690709 5.377231 6.003467 5.421558 6.031004 4.634125 3.416390 2.154432 3.873833 1.087224 2.474564 3.401211 4.960931 2.157804 0.000000 8.554261 7.711520 8.394477 8.511251 8.901122 6.932499 6.605813 6.611908 5.138418 7.234434 7.111356 5.144784 7.235785 7.124438 4.698655 5.259615 4.633715 5.270713 4.644955 5.529349 3.416254 3.871531 2.152506 3.400382 4.959503 1.087225 2.466868 2.158487 4.303339 0.000000 10.287144 9.202883 10.023668 10.269566 10.581363 8.205605 7.676001 7.691609 6.166091 7.995191 8.316092 6.185439 8.005788 8.338478 5.426570 6.011013 6.063278 6.045697 6.087929 5.853341 3.907598 3.407232 3.407426 2.159145 4.302407 2.160052 4.298404 1.086937 2.490744 2.490100 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6291,1.6563,.0135;2.9382,-1.5061,-.6442;4.1564,-.2795,-.2822;4.5556,2.83,.1287;4.8429,.4674,-.0737;1.8511,-1.501,-.0716;.7428,-2.4457,-.4748;1.5106,-.5506,1.0546;-.5638,-1.6724,-.7549;.5771,-3.1368,.3646;1.0629,-3.0303,-1.3419;.1975,.2059,.7559;1.3746,-1.1575,1.9615;2.3404,.1382,1.2338;-.9577,-.7645,.4299;-1.3678,-2.3854,-.9681;-.4333,-1.0602,-1.6566;-.0638,.8297,1.6177;.3592,.8842,-.092;-1.1007,-1.4111,1.3074;-2.2651,-.0355,.1717;-3.3816,-.264,.9869;-2.3926,.8752,-.8893;-4.5916,.3949,.7537;-3.3022,-.9664,1.8139;-3.5988,1.5358,-1.1264;-1.5419,1.071,-1.5372;-4.7047,1.2976,-.3052;-5.4443,.201,1.3996;-3.6756,2.2369,-1.9538;-5.6445,1.8114,-.49; 0.9083527 0.2181506 0.1906240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1287,2.4254,-1.2851;-3.4099,-.5385,.6878;-4.2553,.6887,-.2812;-3.7091,3.4188,-1.7675;-4.6829,1.4397,-.8501;-2.3305,-.9824,.3042;-1.4712,-1.8511,1.1934;-1.75,-.6828,-1.0597;-.0406,-1.2785,1.2981;-1.4248,-2.8504,.7366;-1.9439,-1.944,2.1752;-.3176,-.1197,-.9325;-1.7132,-1.6318,-1.6142;-2.4043,.0011,-1.6068;.5875,-1.046,-.0928;.5817,-1.9641,1.8837;-.073,-.329,1.8478;.1068,.0183,-1.9329;-.362,.8728,-.4656;.6261,-2.0187,-.6036;2.008,-.5174,.0083;3.0826,-1.2602,-.4987;2.2821,.7206,.6113;4.3936,-.7851,-.4089;2.89,-2.2219,-.9695;3.5896,1.1994,.7034;1.4669,1.3176,1.0124;4.6519,.4476,.1933;5.2111,-1.3792,-.8096;3.7793,2.1609,1.1741;5.6705,.8202,.2651; 0.000000 3.632314 0.000000 2.010011 1.777531 0.000000 1.181407 4.666756 3.156175 0.000000 1.211602 2.810489 1.034651 2.388929 0.000000 4.168050 1.228572 2.615385 5.056047 3.568291 0.000000 5.611923 2.395223 4.046747 6.445729 5.031896 1.511175 0.000000 3.920441 2.414492 2.960335 4.600281 3.626347 1.512234 2.553242 0.000000 6.091289 3.503106 4.911951 6.702264 5.792529 2.513708 1.544428 2.972530 0.000000 6.263559 3.047598 4.644633 7.126834 5.615800 2.120504 1.099741 2.833856 2.168413 0.000000 5.986498 2.517266 4.278665 6.886249 5.301250 2.138830 1.093623 3.477430 2.198788 1.777819 0.000000 4.596301 3.516066 4.072227 4.971971 4.636121 2.514976 2.974516 1.544367 2.528816 3.386485 3.953525 0.000000 4.733237 3.061579 3.691045 5.432846 4.340103 2.117268 2.826499 1.099673 3.376883 2.663502 3.809182 2.167627 0.000000 2.992376 2.562783 2.378336 3.661877 2.798928 2.150535 3.484630 1.093240 3.957624 3.818640 4.277725 2.196256 1.773107 0.000000 5.976208 4.104411 5.147603 6.418769 5.876158 2.945557 2.557478 2.555591 1.543737 2.827208 3.515431 1.543529 2.819753 3.512816 0.000000 7.176108 4.403989 5.926251 7.792174 6.839215 3.455306 2.168776 3.967623 1.095567 2.475360 2.542486 3.484429 4.196638 4.996181 2.179269 0.000000 5.818139 3.538937 4.802086 6.351251 5.626544 2.811711 2.167889 3.375086 1.097594 3.069092 2.493086 2.798876 4.046302 4.180743 2.171694 1.761614 0.000000 4.914562 4.420988 4.712275 5.113888 5.112078 3.456328 3.969689 2.168365 3.484648 4.207296 4.993235 1.095472 2.477198 2.532210 2.179456 4.326865 3.800921 0.000000 4.155779 3.551306 3.902073 4.402352 4.374868 2.812354 3.376697 2.167903 2.800303 4.054253 4.172564 1.097759 3.068890 2.496733 2.173100 3.802267 2.622891 1.761578 0.000000 6.543920 4.488698 5.591293 7.050942 6.340871 3.261836 2.766984 2.763832 2.146870 2.587325 3.785854 2.145951 2.577459 3.777508 1.099374 2.488303 3.058337 2.487194 3.058812 0.000000 6.927638 5.460399 6.384978 7.164688 7.023889 4.373371 3.910016 3.910383 2.537700 4.213998 4.727431 2.540070 4.209722 4.727179 1.519053 2.764849 2.783887 2.769500 2.788186 2.130299 0.000000 8.136591 6.639339 7.595402 8.344432 8.228895 5.479321 4.893808 4.899210 3.603251 4.936752 5.734398 3.612518 4.937791 5.737998 2.536923 3.525015 4.041161 3.542154 4.051602 2.573059 1.401231 0.000000 6.899324 5.830047 6.598113 6.988088 7.152850 4.926468 4.586871 4.584739 3.140555 5.148656 5.234958 3.138137 5.142812 5.234510 2.547190 3.423112 2.859573 3.420291 2.858966 3.423760 1.404027 2.407555 0.000000 9.148967 7.883984 8.774473 9.228846 9.355514 6.764609 6.172434 6.178825 4.776957 6.279420 6.941484 4.786678 6.281887 6.947244 3.828045 4.601743 5.025017 4.620044 5.036536 3.969059 2.436478 1.397298 2.786771 0.000000 8.423708 6.728218 7.746011 8.717950 8.412458 5.514682 4.882148 4.889450 3.823666 4.682213 5.773467 3.835295 4.685412 5.777321 2.729952 3.679002 4.505485 3.700408 4.517340 2.302208 2.153910 1.087978 3.395111 2.153971 0.000000 8.064110 7.212046 7.922979 8.018902 8.420540 6.321973 5.929380 5.929902 4.435379 6.445677 6.532014 4.436575 6.442595 6.534590 3.832583 4.521982 4.130461 4.525053 4.133800 4.565895 2.435599 2.784223 1.395517 2.412839 3.872190 0.000000 6.149501 5.228147 5.900237 6.239701 6.426785 4.495753 4.325044 4.317889 3.015671 5.080410 4.860456 3.005505 5.070582 4.855926 2.753466 3.508909 2.404348 3.494741 2.393093 3.801282 2.160618 3.396883 1.087114 3.873827 4.298989 2.148330 0.000000 9.121214 8.136918 8.923128 9.087330 9.445168 7.128183 6.616388 6.620669 5.120553 6.935324 7.290581 5.126983 6.935835 7.295928 4.339609 5.023954 5.066097 5.036272 5.074831 4.788026 2.820576 2.420405 2.421839 1.396064 3.403408 1.397797 3.401752 0.000000 10.096219 8.790403 9.704093 10.173956 10.287817 7.633736 6.992014 7.000406 5.659833 6.970730 7.773224 5.671768 6.975507 7.780490 4.690707 5.387710 6.007234 5.410145 6.020748 4.633990 3.416374 2.154435 3.873946 1.087204 2.474588 3.401163 4.961019 2.157769 0.000000 8.285759 7.694607 8.296993 8.143178 8.730729 6.925763 6.607862 6.606845 5.141663 7.237898 7.113867 5.140423 7.233708 7.115872 4.698608 5.267207 4.636136 5.266159 4.636559 5.529234 3.416120 3.871404 2.152431 3.400332 4.959378 1.087205 2.466634 2.158441 4.303260 0.000000 10.050028 9.191157 9.941675 9.942845 10.431625 8.201582 7.681206 7.686236 6.171591 8.002425 8.322759 6.178600 8.003900 8.329295 5.426537 6.022269 6.067400 6.035670 6.076735 5.853188 3.907505 3.407139 3.407482 2.159102 4.302327 2.160049 4.298331 1.086929 2.490667 2.490080 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4582,1.7461,.0215;2.978,-1.5048,-.6375;4.1426,-.2213,-.2426;4.2896,2.9128,.0994;4.765,.5747,-.0202;1.8851,-1.5314,-.0769;.7831,-2.4584,-.5352;1.5294,-.6327,1.0862;-.5173,-1.6696,-.8037;.6024,-3.1837,.2714;1.1157,-3.0062,-1.4214;.2229,.1396,.8007;1.3786,-1.2786,1.9633;2.358,.0456,1.3067;-.929,-.8114,.4117;-1.3194,-2.3705,-1.06;-.3702,-1.0206,-1.6765;-.052,.7245,1.6851;.3991,.8555,-.0127;-1.091,-1.4944,1.2577;-2.2275,-.0632,.1631;-3.3577,-.3156,.9521;-2.3313,.8934,-.8593;-4.558,.3645,.7307;-3.2965,-1.0536,1.7492;-3.5279,1.5754,-1.0843;-1.4696,1.1092,-1.4859;-4.6474,1.3133,-.2895;-5.4216,.1518,1.356;-3.5862,2.3125,-1.8814;-5.5796,1.8442,-.4645; 0.8779412 0.2266732 0.1955629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1618,2.4226,-1.2927;-3.4056,-.5315,.6898;-4.2591,.6887,-.2794;-3.7601,3.4198,-1.7825;-4.6996,1.4315,-.8493;-2.327,-.9764,.3049;-1.4689,-1.8483,1.1919;-1.7469,-.6753,-1.0587;-.0372,-1.2787,1.2968;-1.4248,-2.8467,.7331;-1.9412,-1.9421,2.1738;-.3136,-.1149,-.9311;-1.7118,-1.6233,-1.6149;-2.4003,.0107,-1.6045;.5904,-1.0445,-.094;.5842,-1.9667,1.8805;-.0672,-.3302,1.8482;.1105,.0246,-1.9315;-.356,.8766,-.4617;.6272,-2.0162,-.607;2.0118,-.5185,.008;3.0854,-1.2639,-.4972;2.2878,.7189,.6112;4.3974,-.7918,-.4054;2.8913,-2.2254,-.9678;3.5963,1.1948,.7052;1.4732,1.3175,1.0114;4.6576,.4404,.197;5.2142,-1.388,-.8045;3.7875,2.1559,1.1761;5.6769,.8107,.2702; 0.000000 3.637174 0.000000 2.010581 1.776798 0.000000 1.181364 4.674443 3.157002 0.000000 1.211611 2.810127 1.034633 2.388841 0.000000 4.179949 1.228591 2.616711 5.073139 3.571999 0.000000 5.627243 2.395167 4.048073 6.469075 5.035978 1.511100 0.000000 3.934942 2.414402 2.962971 4.620183 3.633278 1.512144 2.553147 0.000000 6.117007 3.503233 4.917315 6.739237 5.804197 2.513630 1.544366 2.972434 0.000000 6.273853 3.047245 4.643083 7.144969 5.615289 2.120286 1.099740 2.833636 2.168384 0.000000 5.999902 2.517253 4.279348 6.907275 5.303728 2.138804 1.093635 3.477352 2.198734 1.777881 0.000000 4.623716 3.515881 4.078949 5.009667 4.651327 2.514688 2.974328 1.544254 2.528685 3.386367 3.953283 0.000000 4.740837 3.061456 3.690188 5.445673 4.340984 2.117199 2.826304 1.099673 3.376536 2.663142 3.809059 2.167513 0.000000 3.002992 2.562899 2.381368 3.674600 2.806391 2.150645 3.484680 1.093289 3.957743 3.818433 4.277820 2.196241 1.773060 0.000000 6.003509 4.104344 5.153333 6.458160 5.889427 2.945346 2.557405 2.555384 1.543695 2.827217 3.515357 1.543446 2.819316 3.512715 0.000000 7.201424 4.404094 5.930842 7.829727 6.849700 3.455220 2.168733 3.967487 1.095570 2.475348 2.542484 3.484332 4.196196 4.996239 2.179277 0.000000 5.848865 3.539349 4.810125 6.393867 5.642614 2.811752 2.167930 3.374999 1.097598 3.069140 2.493168 2.798511 4.046011 4.180963 2.171429 1.761690 0.000000 4.940775 4.420759 4.718445 5.150763 5.127069 3.456083 3.969598 2.168251 3.484545 4.207328 4.993083 1.095477 2.477207 2.531971 2.179396 4.326809 3.800495 0.000000 4.191059 3.550824 3.911859 4.449695 4.395961 2.811700 3.376044 2.167737 2.799844 4.053744 4.171763 1.097749 3.068766 2.496915 2.172941 3.801887 2.622118 1.761746 0.000000 6.565722 4.488835 5.594694 7.083787 6.349825 3.261934 2.767290 2.763802 2.146978 2.587742 3.786176 2.145995 2.577154 3.777429 1.099358 2.488364 3.058246 2.487229 3.058768 0.000000 6.961056 5.460135 6.392563 7.213243 7.041330 4.372971 3.909599 3.910269 2.537157 4.213852 4.726873 2.540135 4.209509 4.727215 1.519018 2.764323 2.782849 2.769802 2.788133 2.130302 0.000000 8.169857 6.639177 7.602827 8.393449 8.245947 5.479082 4.892471 4.900319 3.601289 4.935703 5.732455 3.614127 4.938876 5.739650 2.536879 3.521858 4.038815 3.545141 4.052988 2.573075 1.401239 0.000000 6.937198 5.829565 6.607265 7.042769 7.173820 4.925824 4.586952 4.583742 3.141033 5.148989 5.235151 3.136998 5.141823 5.233390 2.547176 3.424312 2.859532 3.418758 2.857555 3.423763 1.404035 2.407576 0.000000 9.185857 7.883726 8.783097 9.283191 9.375201 6.764277 6.170923 6.179974 4.774914 6.278257 6.939212 4.788271 6.283049 6.949058 3.828003 4.598472 5.022404 4.623088 5.038007 3.969071 2.436486 1.397295 2.786800 0.000000 8.453206 6.728131 7.752082 8.761994 8.426643 5.514562 4.880346 4.891202 3.821081 4.680574 5.770879 3.837582 4.687243 5.779788 2.729840 3.674599 4.502766 3.704632 4.519261 2.302153 2.153883 1.087991 3.395114 2.154020 0.000000 8.104770 7.211541 7.933031 8.078040 8.443549 6.321340 5.929012 5.929409 4.435157 6.445653 6.531507 4.436164 6.442107 6.534155 3.832580 4.522086 4.129593 4.524633 4.133238 4.565920 2.435621 2.784253 1.395536 2.412877 3.872234 0.000000 6.187405 5.227292 5.909424 6.293873 6.448143 4.494690 4.325544 4.315699 3.017106 5.081000 4.861478 3.002884 5.068524 4.853271 2.753227 3.511609 2.405833 3.491281 2.389670 3.801048 2.160493 3.396834 1.087143 3.873887 4.298867 2.148529 0.000000 9.161405 8.136511 8.932931 9.146178 9.467533 7.127679 6.615296 6.621123 5.119224 6.934621 7.288936 5.127741 6.936288 7.296831 4.339583 5.022084 5.064068 5.037853 5.075524 4.788043 2.820586 2.420415 2.421861 1.396083 3.403458 1.397816 3.401904 0.000000 10.132616 8.790205 9.712521 10.227859 10.307032 7.633490 6.990103 7.002110 5.657287 6.969142 7.770295 5.673930 6.977291 7.783093 4.690666 5.383447 6.004156 5.414224 6.022763 4.634013 3.416385 2.154439 3.873972 1.087202 2.474666 3.401194 4.961076 2.157778 0.000000 8.328131 7.694081 8.307785 8.204645 8.755413 6.925105 6.607826 6.606003 5.141959 7.238175 7.113856 5.139588 7.232897 7.114909 4.698665 5.268147 4.635894 5.264983 4.635505 5.529299 3.416181 3.871442 2.152505 3.400349 4.959429 1.087212 2.466992 2.158422 4.303256 0.000000 10.091712 9.190724 9.952002 10.003911 10.455172 8.201060 7.679978 7.686810 6.170143 8.001600 8.320875 6.179473 8.004492 8.330398 5.426512 6.020184 6.065233 6.037462 6.077564 5.853203 3.907517 3.407141 3.407513 2.159107 4.302377 2.160075 4.298536 1.086931 2.490657 2.490051 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4914,1.7307,.0213;2.9684,-1.5053,-.6405;4.1425,-.2311,-.2466;4.3441,2.9001,.1014;4.7777,.5543,-.0228;1.8766,-1.5289,-.0777;.7733,-2.4571,-.53;1.524,-.6255,1.0826;-.5274,-1.6689,-.7986;.5942,-3.1791,.2799;1.1037,-3.0084,-1.4149;.2174,.1463,.7966;1.3744,-1.2679,1.9625;2.3533,.0532,1.299;-.9359,-.8055,.4141;-1.3303,-2.3704,-1.0503;-.3821,-1.0232,-1.6742;-.0552,.7352,1.6792;.3923,.8585,-.0203;-1.0966,-1.4849,1.2634;-2.2344,-.0579,.1646;-3.3645,-.3094,.9541;-2.3389,.8964,-.8599;-4.5653,.3695,.7312;-3.3029,-1.0457,1.7527;-3.5359,1.5772,-1.0864;-1.4772,1.1108,-1.4872;-4.6553,1.316,-.2911;-5.4289,.1574,1.3567;-3.5947,2.3124,-1.8852;-5.5878,1.8458,-.4674; 0.8817595 0.2251395 0.1945860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3,2.4041,-1.3242;-3.388,-.5018,.6973;-4.2768,.6875,-.2723;-3.972,3.4114,-1.8466;-4.7697,1.3966,-.8422;-2.3126,-.9499,.3069;-1.4598,-1.8354,1.1849;-1.7333,-.6413,-1.055;-.0237,-1.2779,1.2914;-1.4247,-2.8301,.7173;-1.9309,-1.9336,2.167;-.296,-.0928,-.925;-1.7062,-1.5846,-1.6194;-2.3825,.054,-1.5944;.6024,-1.0369,-.0987;.5935,-1.9756,1.8681;-.0449,-.3333,1.85;.127,.0528,-1.925;-.3307,.894,-.4455;.6313,-2.0041,-.6202;2.0277,-.5229,.0074;3.0967,-1.2792,-.4913;2.3126,.7118,.6122;4.4128,-.8205,-.3919;2.8953,-2.2391,-.9624;3.6254,1.1746,.7137;1.5013,1.3168,1.0095;4.682,.4091,.2121;5.2259,-1.4254,-.7854;3.824,2.1334,1.1861;5.7047,.7687,.2916; 0.000000 3.655400 0.000000 2.013291 1.773314 0.000000 1.181241 4.703789 3.160828 0.000000 1.211551 2.807644 1.034608 2.388446 0.000000 4.226008 1.228709 2.621976 5.139279 3.586585 0.000000 5.686381 2.394638 4.052681 6.559708 5.050750 1.510725 0.000000 3.991800 2.414147 2.974517 4.697067 3.663044 1.511802 2.552977 0.000000 6.219693 3.503386 4.939329 6.886616 5.850571 2.513166 1.544122 2.972107 0.000000 6.311267 3.045719 4.635537 7.212452 5.611290 2.119465 1.099730 2.833290 2.168310 0.000000 6.051083 2.516572 4.280623 6.988818 5.310714 2.138529 1.093676 3.477090 2.198569 1.778112 0.000000 4.735582 3.515661 4.108756 5.161547 4.715830 2.513785 2.973666 1.543836 2.528104 3.385885 3.952452 0.000000 4.767029 3.060765 3.685828 5.490496 4.344737 2.116876 2.826264 1.099676 3.376061 2.662896 3.809098 2.167099 0.000000 3.045109 2.563533 2.395311 3.723214 2.840246 2.151147 3.485022 1.093533 3.957984 3.818321 4.278098 2.196169 1.772852 0.000000 6.113503 4.104020 5.177840 6.615651 5.944185 2.944356 2.556859 2.554643 1.543523 2.826744 3.514915 1.543103 2.818186 3.512348 0.000000 7.301939 4.404044 5.949278 7.978869 6.890658 3.454738 2.168531 3.967196 1.095580 2.475399 2.542427 3.483894 4.195739 4.996454 2.179284 0.000000 5.972835 3.540329 4.843144 6.565827 5.706523 2.811496 2.168109 3.374111 1.097636 3.069392 2.493685 2.796766 4.045122 4.180743 2.170556 1.762109 0.000000 5.048566 4.420358 4.746359 5.299822 5.191912 3.455234 3.969201 2.167781 3.484120 4.207240 4.992505 1.095500 2.476894 2.531212 2.179197 4.326600 3.798647 0.000000 4.336775 3.549818 3.955287 4.643196 4.484899 2.809638 3.373755 2.166908 2.797894 4.051893 4.168996 1.097677 3.068128 2.497082 2.172334 3.800151 2.618648 1.762435 0.000000 6.651732 4.488627 5.608535 7.212647 6.386307 3.261525 2.767558 2.763643 2.147262 2.588088 3.786582 2.146154 2.576508 3.777301 1.099287 2.488692 3.057920 2.487529 3.058593 0.000000 7.097829 5.459492 6.425710 7.410210 7.114063 4.371539 3.907873 3.909893 2.535181 4.212616 4.724845 2.540423 4.208988 4.727381 1.518866 2.762106 2.779674 2.770947 2.788271 2.130227 0.000000 8.304873 6.638404 7.634417 8.590946 8.316401 5.477786 4.886735 4.904386 3.593769 4.930370 5.724613 3.620199 4.943008 5.745924 2.536631 3.509592 4.030623 3.556494 4.058554 2.572954 1.401284 0.000000 7.095022 5.828981 6.648551 7.268349 7.262402 4.924174 4.587701 4.580312 3.143073 5.150115 5.236660 3.132930 5.138527 5.229322 2.547190 3.428492 2.860425 3.413027 2.852884 3.423741 1.404081 2.407684 0.000000 9.336997 7.882906 8.820285 9.504170 9.457047 6.762848 6.164648 6.184304 4.767111 6.272511 6.930275 4.794401 6.287477 6.956056 3.827792 4.585623 5.013380 4.634763 5.044112 3.968939 2.436545 1.397287 2.786961 0.000000 8.570954 6.726989 7.776874 8.936910 8.484325 5.513176 4.872395 4.897431 3.811072 4.672531 5.760066 3.846026 4.693956 5.788980 2.729246 3.657730 4.492912 3.720533 4.526600 2.301690 2.153772 1.088043 3.395140 2.154224 0.000000 8.274992 7.210952 7.978327 8.323312 8.540863 6.319719 5.927934 5.927910 4.434458 6.445184 6.530277 4.434925 6.440639 6.532790 3.832602 4.521949 4.127395 4.523238 4.131934 4.565925 2.435712 2.784368 1.395627 2.413040 3.872401 0.000000 6.346842 5.225884 5.951909 6.519242 6.539074 4.491970 4.328388 4.307922 3.022891 5.083678 4.866678 2.993252 5.061354 4.843409 2.752438 3.521532 2.412448 3.478196 2.377371 3.800194 2.160035 3.396667 1.087247 3.874160 4.298405 2.149309 0.000000 9.328276 8.135766 8.976248 9.388485 9.561446 7.126098 6.611023 6.623039 5.114210 6.931045 7.282873 5.130850 6.938200 7.300496 4.339469 5.014430 5.057401 5.044061 5.078890 4.787966 2.820642 2.420447 2.421980 1.396159 3.403660 1.397896 3.402518 0.000000 10.280974 8.789306 9.748336 10.446147 10.386490 7.632130 6.982060 7.008433 5.647510 6.961476 7.758575 5.682165 6.983935 7.793044 4.690430 5.366838 5.993308 5.429803 6.030873 4.633889 3.416452 2.154456 3.874125 1.087194 2.474987 3.401335 4.961339 2.157832 0.000000 8.507265 7.693904 8.357066 8.462101 8.860450 6.923755 6.608291 6.603357 5.143282 7.239134 7.114846 5.136858 7.230338 7.111675 4.698970 5.271131 4.636089 5.260814 4.632485 5.529504 3.416436 3.871588 2.152818 3.400416 4.959627 1.087242 2.468410 2.158339 4.303251 0.000000 10.265385 9.189970 9.997722 10.256345 10.554206 8.199458 7.675181 7.689212 6.164653 7.997510 8.313908 6.183059 8.006925 8.334877 5.426404 6.011650 6.058056 6.044524 6.081508 5.853111 3.907580 3.407148 3.407666 2.159129 4.302585 2.160184 4.299350 1.086939 2.490638 2.489918 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.626,1.6657,.0206;2.9314,-1.5026,-.6517;4.1439,-.2683,-.2632;4.565,2.8419,.1116;4.8298,.4728,-.038;1.8439,-1.5138,-.0799;.7365,-2.4488,-.5059;1.5026,-.5893,1.0666;-.566,-1.6648,-.7767;.5647,-3.156,.3185;1.0587,-3.0159,-1.3838;.1944,.178,.778;1.3603,-1.2154,1.9593;2.3344,.0926,1.2642;-.9626,-.7797,.4241;-1.3716,-2.3702,-1.0085;-.4285,-1.0339,-1.6643;-.0696,.7836,1.6519;.3628,.8736,-.0542;-1.1165,-1.4432,1.287;-2.2629,-.0369,.1707;-3.3912,-.285,.9638;-2.3725,.9058,-.8641;-4.5953,.386,.7348;-3.3255,-1.0129,1.7698;-3.5727,1.5789,-1.0967;-1.5124,1.1147,-1.4955;-4.6905,1.3209,-.2978;-5.4576,.1763,1.3628;-3.6361,2.3048,-1.9036;-5.6256,1.8443,-.4791; 0.9003045 0.2188536 0.1906461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9797,2.4573,-1.2127;-3.4246,-.5676,.678;-4.2022,.6778,-.319;-3.5141,3.477,-1.5829;-4.5755,1.4471,-.9036;-2.3443,-1.0149,.2986;-1.4775,-1.8653,1.1975;-1.7652,-.7327,-1.0699;-.0531,-1.2737,1.2954;-1.4196,-2.8691,.7525;-1.9486,-1.9505,2.1808;-.3464,-.1368,-.9423;-1.702,-1.6932,-1.6013;-2.4289,-.0771,-1.6392;.5715,-1.0463,-.0983;.5772,-1.9459,1.8878;-.0964,-.3182,1.8339;.0771,.0071,-1.9423;-.4168,.8554,-.476;.6182,-2.0225,-.6015;1.9874,-.5058,-.0027;3.0691,-1.2533,-.4873;2.2513,.745,.5781;4.3773,-.771,-.3957;2.884,-2.2252,-.9401;3.5561,1.2313,.6716;1.4292,1.3423,.9645;4.6256,.474,.1852;5.2009,-1.3693,-.7775;3.7385,2.2024,1.1255;5.6421,.8518,.2588; 0.000000 3.610112 0.000000 2.003651 1.774801 0.000000 1.180572 4.634519 3.147449 0.000000 1.212834 2.808026 1.035756 2.389285 0.000000 4.124852 1.229278 2.588180 5.008527 3.533388 0.000000 5.545658 2.396853 4.023827 6.357515 4.998363 1.510771 0.000000 3.885897 2.415745 2.914139 4.587292 3.560435 1.512478 2.550764 0.000000 5.968964 3.499524 4.861053 6.544582 5.717503 2.511946 1.545484 2.969570 0.000000 6.227813 3.053207 4.633709 7.079063 5.597417 2.121083 1.099544 2.829198 2.169654 0.000000 5.921970 2.519789 4.270374 6.787782 5.287489 2.138852 1.093682 3.476151 2.198884 1.778708 0.000000 4.472488 3.505250 3.989946 4.848068 4.516139 2.510498 2.974261 1.544215 2.527050 3.389668 3.951090 0.000000 4.750329 3.070798 3.676589 5.478615 4.313415 2.117178 2.813066 1.099560 3.359395 2.646252 3.798904 2.166670 0.000000 3.001632 2.569346 2.336111 3.716476 2.733528 2.154450 3.485611 1.092883 3.960766 3.812324 4.281689 2.196793 1.772507 0.000000 5.850649 4.098826 5.080302 6.273425 5.775523 2.942780 2.558922 2.550010 1.544019 2.830328 3.516060 1.543432 2.801110 3.509393 0.000000 7.054537 4.402020 5.881927 7.628374 6.771592 3.453605 2.169095 3.963186 1.095525 2.475626 2.542762 3.483666 4.175250 4.996880 2.180344 0.000000 5.662627 3.532088 4.741880 6.144803 5.538285 2.809911 2.169375 3.374747 1.097679 3.070451 2.493139 2.793394 4.033554 4.190596 2.170121 1.762391 0.000000 4.795156 4.411180 4.625768 5.006595 4.979901 3.453865 3.972532 2.168592 3.484219 4.215972 4.993594 1.095412 2.484466 2.525665 2.180471 4.328295 3.794150 0.000000 3.975282 3.521907 3.792845 4.206043 4.222267 2.795196 3.365716 2.166346 2.793427 4.048053 4.156755 1.098551 3.068136 2.504156 2.176214 3.797801 2.610727 1.764505 0.000000 6.448473 4.483117 5.532469 6.948625 6.253315 3.256048 2.766460 2.750236 2.146992 2.588980 3.786198 2.145380 2.547805 3.761145 1.099291 2.490876 3.057231 2.491939 3.060957 0.000000 6.771307 5.455038 6.309751 6.973240 6.906323 4.371900 3.910831 3.908055 2.537410 4.214678 4.727315 2.542792 4.192525 4.729225 1.518629 2.763471 2.783974 2.770256 2.803089 2.129259 0.000000 7.998763 6.632957 7.525263 8.180109 8.118193 5.475282 4.887179 4.897050 3.595314 4.929112 5.725568 3.622039 4.919093 5.739154 2.536191 3.511448 4.035147 3.557741 4.074108 2.571259 1.401283 0.000000 6.705580 5.826616 6.515980 6.735989 7.020960 4.928964 4.593647 4.586076 3.146431 5.154400 5.241587 3.136428 5.130602 5.243680 2.547154 3.429144 2.866913 3.409354 2.870945 3.423062 1.404032 2.407655 0.000000 8.996058 7.878093 8.701356 9.040394 9.237459 6.761741 6.165623 6.179562 4.768762 6.270959 6.931613 4.797328 6.265920 6.953554 3.827370 4.586483 5.018960 4.635620 5.063130 3.967299 2.436458 1.397331 2.786764 0.000000 8.313269 6.720439 7.682957 8.594401 8.314512 5.507623 4.870481 4.884645 3.811726 4.669092 5.759313 3.846686 4.663817 5.773191 2.728798 3.660126 4.496047 3.723733 4.538835 2.299872 2.153842 1.088079 3.395163 2.154363 0.000000 7.863916 7.208752 7.840842 7.753201 8.285512 6.324420 5.933178 5.933497 4.437382 6.448064 6.534787 4.439087 6.431646 6.547586 3.832507 4.521908 4.134259 4.520404 4.152349 4.565005 2.435758 2.784568 1.395558 2.413088 3.872638 0.000000 5.936257 5.223910 5.813925 5.956625 6.289396 4.498722 4.334966 4.318399 3.024925 5.088866 4.871524 2.996036 5.059831 4.866016 2.751469 3.520059 2.416697 3.472763 2.391608 3.798957 2.159315 3.396230 1.087269 3.873990 4.297845 2.149821 0.000000 8.940885 8.132310 8.844611 8.854304 9.316282 7.128054 6.614051 6.623807 5.116407 6.931343 7.285719 5.134726 6.922960 7.307407 4.339133 5.014455 5.063889 5.043139 5.099898 4.786553 2.820551 2.420531 2.421767 1.396154 3.403803 1.397888 3.402729 0.000000 9.955656 8.784088 9.634271 10.004267 10.174733 7.629719 6.981949 7.001236 5.648925 6.958534 7.759181 5.684912 6.959349 7.786211 4.690105 5.367960 5.998765 5.431738 6.049677 4.632302 3.416463 2.154579 3.873955 1.087220 2.475266 3.401325 4.961194 2.157744 0.000000 8.068614 7.693057 8.213765 7.845969 8.591253 6.930667 6.614967 6.612514 5.146658 7.243276 7.120627 5.141365 7.225635 7.132704 4.699096 5.270961 4.643385 5.257000 4.652487 5.528866 3.416616 3.871853 2.152988 3.400475 4.959929 1.087305 2.469520 2.158333 4.303193 0.000000 9.865220 9.186769 9.862852 9.701499 10.300744 8.201754 7.678126 7.690600 6.166710 7.997356 8.316682 6.187269 7.992069 8.343030 5.426059 6.011226 6.064685 6.043796 6.103339 5.851643 3.907482 3.407198 3.407469 2.159094 4.302695 2.160145 4.299738 1.086932 2.490441 2.489819 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3096,1.8099,.0356;3.0154,-1.4914,-.6423;4.1081,-.1721,-.1781;4.0795,2.9678,.0373;4.675,.6544,.0831;1.9179,-1.5484,-.0917;.8205,-2.4535,-.6007;1.5479,-.7048,1.1079;-.4743,-1.6479,-.8516;.6279,-3.2113,.1723;1.1616,-2.9633,-1.5062;.2561,.0936,.8276;1.367,-1.3925,1.9466;2.3763,-.0481,1.3849;-.8962,-.8365,.3925;-1.2757,-2.3346,-1.1455;-.3146,-.9631,-1.6944;-.026,.6529,1.7262;.4567,.8309,.0384;-1.0667,-1.5516,1.2098;-2.1918,-.0788,.1616;-3.3343,-.3753,.9168;-2.283,.9264,-.8144;-4.5349,.308,.7064;-3.2828,-1.1518,1.6774;-3.4796,1.6121,-1.0282;-1.4112,1.1724,-1.4156;-4.6119,1.3047,-.2682;-5.4087,.0599,1.3038;-3.5287,2.3868,-1.7895;-5.5444,1.8376,-.435; 0.8615341 0.2339967 0.1999293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2535,2.4005,-1.3123;-3.4058,-.5272,.6901;-4.2903,.6695,-.2865;-3.8849,3.407,-1.8098;-4.7542,1.3936,-.8624;-2.3225,-.9606,.3059;-1.4619,-1.8331,1.1908;-1.7385,-.6527,-1.0559;-.0292,-1.2648,1.2949;-1.419,-2.8309,.73;-1.934,-1.9291,2.1726;-.3043,-.0936,-.9276;-1.7031,-1.6004,-1.6131;-2.3918,.0322,-1.6029;.598,-1.0307,-.0967;.592,-1.9532,1.8783;-.0574,-.3157,1.8461;.1186,.0518,-1.9276;-.3479,.8943,-.4514;.6262,-2.0014,-.6124;2.0239,-.5169,.0055;3.0906,-1.2703,-.5022;2.3115,.7137,.6174;4.4073,-.8131,-.4037;2.8877,-2.2267,-.9797;3.6248,1.1743,.7184;1.5029,1.3178,1.0213;4.6792,.4116,.2084;5.2188,-1.4154,-.8045;3.8251,2.1298,1.1969;5.7024,.7698,.2881; 0.000000 3.646926 0.000000 2.012476 1.779930 0.000000 1.181642 4.685801 3.158845 0.000000 1.211210 2.813876 1.034982 2.388919 0.000000 4.200607 1.228430 2.623078 5.098351 3.580586 0.000000 5.655326 2.394770 4.055287 6.506364 5.046452 1.511604 0.000000 3.963960 2.417454 2.975168 4.653571 3.649510 1.513408 2.553019 0.000000 6.170645 3.508708 4.939496 6.806634 5.834912 2.515885 1.544738 2.970345 0.000000 6.290738 3.042324 4.640073 7.172297 5.612975 2.119887 1.099908 2.834846 2.168711 0.000000 6.022492 2.515804 4.283896 6.938194 5.310823 2.138544 1.093599 3.477182 2.199915 1.777490 0.000000 4.686687 3.524778 4.108661 5.084555 4.692277 2.519160 2.975456 1.544661 2.527225 3.388631 3.954211 0.000000 4.754215 3.058681 3.688629 5.465574 4.340135 2.115528 2.823914 1.099950 3.372127 2.661785 3.806956 2.167242 0.000000 3.026516 2.568866 2.396588 3.696142 2.825430 2.152679 3.485532 1.093110 3.957406 3.819152 4.279079 2.197553 1.771896 0.000000 6.065399 4.111351 5.179026 6.536389 5.925378 2.948961 2.558237 2.553955 1.544274 2.827088 3.516764 1.543653 2.814144 3.512459 0.000000 7.253536 4.407650 5.949870 7.897800 6.877048 3.457116 2.169155 3.966410 1.095507 2.476484 2.543137 3.483450 4.193083 4.996317 2.179798 0.000000 5.912812 3.548663 4.841043 6.470979 5.684867 2.814031 2.168912 3.370681 1.097813 3.070098 2.496199 2.793487 4.040393 4.179223 2.171413 1.761775 0.000000 5.001052 4.428210 4.744785 5.224811 5.165200 3.460131 3.971826 2.169133 3.484242 4.211569 4.994861 1.095458 2.479418 2.531351 2.180386 4.327713 3.795609 0.000000 4.273649 3.560138 3.952216 4.546326 4.453525 2.813066 3.372891 2.166233 2.795117 4.052162 4.168009 1.097578 3.067549 2.499349 2.174011 3.797221 2.612829 1.762545 0.000000 6.608997 4.486318 5.604646 7.143809 6.366910 3.259050 2.764102 2.758244 2.147144 2.583284 3.783689 2.145880 2.566731 3.771565 1.099512 2.491444 3.058247 2.490591 3.059374 0.000000 7.046617 5.472724 6.431319 7.321630 7.095521 4.379314 3.909972 3.911695 2.537173 4.211073 4.728132 2.543761 4.205341 4.731483 1.519092 2.760545 2.785649 2.773222 2.797463 2.130492 0.000000 8.250285 6.646547 7.634536 8.499620 8.292561 5.481790 4.889546 4.899835 3.600400 4.928496 5.730143 3.618132 4.931785 5.741419 2.536650 3.517984 4.041682 3.551387 4.063383 2.572830 1.401123 0.000000 7.047590 5.850865 6.663466 7.179106 7.250918 4.937024 4.588367 4.590187 3.138857 5.147186 5.237063 3.143456 5.142709 5.245455 2.547348 3.414528 2.860232 3.424004 2.871776 3.424072 1.404122 2.407690 0.000000 9.282390 7.894434 8.823771 9.409893 9.434649 6.768659 6.166789 6.182410 4.771967 6.269136 6.934960 4.794929 6.278490 6.955537 3.827775 4.589509 5.024112 4.632836 5.052627 3.968829 2.436286 1.397294 2.786790 0.000000 8.515773 6.729350 7.771183 8.848404 8.456850 5.513736 4.876948 4.887236 3.821993 4.672879 5.768356 3.839461 4.676398 5.776075 2.729925 3.676068 4.506673 3.709146 4.526414 2.302104 2.154088 1.088037 3.395417 2.153875 0.000000 8.227746 7.233630 7.994537 8.232375 8.529639 6.332318 5.928018 5.937291 4.430941 6.440603 6.530340 4.444649 6.443714 6.549189 3.832451 4.508256 4.129198 4.533702 4.150781 4.565853 2.435369 2.784098 1.395390 2.412656 3.872122 0.000000 6.305115 5.254459 5.974198 6.434868 6.534923 4.509633 4.329747 4.324886 3.015311 5.082732 4.866201 3.009381 5.072932 4.869052 2.753967 3.501963 2.404853 3.494969 2.402805 3.801914 2.160893 3.397083 1.087123 3.873852 4.299431 2.148219 0.000000 9.277020 8.153617 8.986845 9.294601 9.544680 7.135602 6.611871 6.627171 5.114729 6.926367 7.285004 5.136331 6.935483 7.309181 4.339330 5.008644 5.064234 5.048915 5.093170 4.787809 2.820293 2.420295 2.421744 1.395937 3.403252 1.397675 3.401628 0.000000 10.224717 8.798120 9.748744 10.351004 10.361233 7.636172 6.984795 7.003566 5.654418 6.958394 7.764632 5.680449 6.971470 7.788061 4.690495 5.375368 6.006094 5.424606 6.037192 4.633790 3.416262 2.154512 3.873985 1.087223 2.474504 3.400950 4.961064 2.157602 0.000000 8.463734 7.720323 8.378096 8.373531 8.853700 6.938164 6.607324 6.616049 5.137007 7.233768 7.112923 5.148758 7.236874 7.133655 4.698568 5.252457 4.634226 5.274359 4.653762 5.529294 3.415959 3.871342 2.152262 3.400203 4.959374 1.087269 2.466370 2.158385 4.303065 0.000000 10.214722 9.208827 10.009619 10.162235 10.538143 8.209311 7.675659 7.693948 6.164755 7.992118 8.315563 6.188998 8.004594 8.344744 5.426238 6.004943 6.064668 6.050043 6.096537 5.852957 3.907208 3.407057 3.407295 2.159024 4.302169 2.159853 4.298064 1.086916 2.490511 2.489868 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5757,1.6899,.0194;2.9566,-1.5108,-.6397;4.1613,-.2618,-.2434;4.4665,2.8642,.093;4.819,.5039,-.0148;1.8634,-1.5162,-.0794;.7545,-2.4441,-.52;1.513,-.5966,1.0704;-.5458,-1.6554,-.7906;.5769,-3.1584,.2973;1.081,-3.005,-1.4003;.2065,.175,.7812;1.3635,-1.2312,1.9563;2.3443,.081,1.2813;-.9491,-.7815,.4171;-1.3509,-2.3571,-1.0347;-.4025,-1.0158,-1.6713;-.0605,.7764,1.657;.3811,.8744,-.0465;-1.1008,-1.4539,1.2737;-2.253,-.0426,.1694;-3.3764,-.2929,.9685;-2.3709,.8973,-.8671;-4.5842,.3724,.7428;-3.3046,-1.0179,1.7766;-3.5751,1.5639,-1.0965;-1.5152,1.1095,-1.5033;-4.6881,1.3034,-.2922;-5.4428,.1613,1.3755;-3.6447,2.2872,-1.9053;-5.6264,1.8218,-.4716; 0.8964584 0.2207970 0.1920392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1972,2.422,-1.2918;-3.4011,-.5258,.6919;-4.2567,.6816,-.2873;-3.8208,3.4353,-1.7675;-4.7111,1.4113,-.8638;-2.3233,-.9718,.3051;-1.4649,-1.8453,1.1898;-1.744,-.6706,-1.0589;-.0328,-1.276,1.2934;-1.422,-2.8431,.7295;-1.9359,-1.9397,2.1724;-.3126,-.1063,-.9299;-1.705,-1.6198,-1.6129;-2.3985,.0116,-1.608;.5926,-1.0393,-.0981;.5892,-1.965,1.8752;-.0615,-.3276,1.8454;.1103,.0391,-1.9299;-.3592,.8822,-.4544;.6269,-2.0095,-.6137;2.0151,-.517,.0042;3.0877,-1.27,-.4917;2.2938,.7221,.6028;4.4014,-.8041,-.3949;2.8911,-2.2331,-.9582;3.6042,1.1921,.7017;1.4795,1.3245,.9979;4.6646,.4297,.2033;5.2176,-1.4064,-.7861;3.798,2.1542,1.1695;5.6854,.7949,.2809; 0.000000 3.641179 0.000000 2.010314 1.774480 0.000000 1.181082 4.681416 3.156602 0.000000 1.211903 2.808662 1.034998 2.388754 0.000000 4.192683 1.228852 2.611981 5.095135 3.570208 0.000000 5.642050 2.395322 4.044861 6.494651 5.035846 1.510834 0.000000 3.954290 2.414990 2.955925 4.655536 3.629841 1.512184 2.552324 0.000000 6.139991 3.502818 4.916473 6.775969 5.810379 2.513100 1.544601 2.971160 0.000000 6.285534 3.047615 4.636044 7.169915 5.608582 2.119999 1.099693 2.832239 2.168759 0.000000 6.011449 2.517452 4.278689 6.925751 5.305536 2.138627 1.093669 3.476825 2.198810 1.778225 0.000000 4.648995 3.513547 4.073043 5.054910 4.653375 2.513393 2.974050 1.544042 2.527691 3.387347 3.952238 0.000000 4.759148 3.063590 3.683019 5.482171 4.334123 2.116821 2.822023 1.099671 3.370602 2.657745 3.805792 2.166984 0.000000 3.024085 2.565840 2.376145 3.710825 2.803722 2.152314 3.485281 1.093290 3.958795 3.816628 4.279312 2.196508 1.772645 0.000000 6.028823 4.103278 5.149028 6.502812 5.892356 2.944386 2.557632 2.553172 1.543754 2.827867 3.515462 1.543263 2.812574 3.511490 0.000000 7.223897 4.403840 5.929893 7.866437 6.855225 3.454657 2.168767 3.965911 1.095555 2.475579 2.542603 3.483779 4.189261 4.996605 2.179660 0.000000 5.874186 3.538768 4.813188 6.430014 5.655269 2.811302 2.168579 3.373941 1.097668 3.069788 2.493789 2.795385 4.041124 4.183593 2.170518 1.762159 0.000000 4.963854 4.418495 4.709764 5.197517 5.124954 3.455378 3.970512 2.168172 3.484167 4.210385 4.993108 1.095469 2.479456 2.529528 2.179712 4.327240 3.796953 0.000000 4.219241 3.542539 3.906215 4.497218 4.402954 2.805654 3.371229 2.166664 2.796233 4.050775 4.165178 1.097932 3.068084 2.499462 2.173698 3.799118 2.615596 1.763078 0.000000 6.585556 4.486717 5.585531 7.124564 6.344928 3.259583 2.766836 2.758988 2.147165 2.587821 3.786141 2.145888 2.566725 3.771799 1.099312 2.489656 3.057747 2.489203 3.059409 0.000000 6.993487 5.459637 6.391907 7.267497 7.050689 4.372515 3.909002 3.909551 2.536078 4.213070 4.725957 2.541504 4.203612 4.728433 1.518818 2.762347 2.781645 2.770964 2.793782 2.129960 0.000000 8.206101 6.637683 7.602006 8.455451 8.255187 5.477473 4.887182 4.901668 3.594979 4.929777 5.725520 3.620516 4.934518 5.743413 2.536498 3.511093 4.033236 3.556267 4.063812 2.572418 1.401266 0.000000 6.972247 5.830727 6.610850 7.097059 7.189877 4.927065 4.589585 4.583176 3.143629 5.151100 5.238204 3.135149 5.136623 5.235506 2.547197 3.427153 2.862374 3.413103 2.860434 3.423574 1.404071 2.407675 0.000000 9.227555 7.882757 8.785327 9.352056 9.389623 6.763163 6.165189 6.182667 4.768162 6.271670 6.931212 4.795331 6.279952 6.955280 3.827661 4.586330 5.016282 4.634758 5.050821 3.968423 2.436491 1.397301 2.786883 0.000000 8.486746 6.725285 7.748344 8.822441 8.431097 5.511549 4.872314 4.892431 3.812484 4.671513 5.760756 3.845490 4.682864 5.782805 2.729182 3.660492 4.495402 3.720211 4.530306 2.301169 2.153828 1.088053 3.395177 2.154228 0.000000 8.145421 7.212839 7.939275 8.139965 8.464160 6.322557 5.929547 5.930664 4.434966 6.445564 6.531665 4.437251 6.438287 6.539136 3.832557 4.520438 4.129687 4.523497 4.140190 4.565640 2.435689 2.784399 1.395580 2.413012 3.872443 0.000000 6.218652 5.228489 5.913432 6.340021 6.464995 4.495991 4.330538 4.313006 3.022667 5.085156 4.868094 2.995881 5.062222 4.853151 2.752312 3.518924 2.412884 3.478396 2.384473 3.800012 2.159910 3.396580 1.087240 3.874075 4.298347 2.149345 0.000000 9.205170 8.136735 8.938294 9.215149 9.487075 7.127757 6.612048 6.623744 5.114947 6.930628 7.283989 5.132615 6.933298 7.303594 4.339352 5.013818 5.060144 5.044266 5.086828 4.787518 2.820577 2.420456 2.421890 1.396133 3.403659 1.397869 3.402485 0.000000 10.175971 8.788732 9.714476 10.300375 10.321034 7.631851 6.982337 7.005719 5.648717 6.960244 7.759444 5.682790 6.975096 7.790460 4.690338 5.368141 5.996403 5.429760 6.037278 4.633389 3.416435 2.154499 3.874058 1.087205 2.475019 3.401290 4.961266 2.157780 0.000000 8.369750 7.696620 8.316807 8.265163 8.780122 6.927469 6.610225 6.607564 5.143623 7.239814 7.116402 5.139530 7.229679 7.120531 4.698966 5.269033 4.638105 5.261120 4.640876 5.529291 3.416439 3.871642 2.152809 3.400411 4.959691 1.087264 2.468524 2.158342 4.303213 0.000000 10.138324 9.191130 9.958934 10.076436 10.477403 8.201260 7.676143 7.690172 6.165304 7.996880 8.314954 6.184973 8.002183 8.338482 5.426282 6.010803 6.060820 6.044857 6.089776 5.852648 3.907510 3.407153 3.407566 2.159107 4.302573 2.160136 4.299328 1.086934 2.490564 2.489882 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.526,1.7128,.0251;2.9583,-1.504,-.6481;4.1358,-.2419,-.2366;4.4074,2.8862,.0884;4.7846,.529,.0001;1.8672,-1.5272,-.0833;.7616,-2.4523,-.5356;1.5173,-.6264,1.0798;-.5377,-1.6602,-.8007;.5823,-3.1753,.2733;1.0893,-3.0023,-1.4223;.2148,.1517,.7931;1.362,-1.2719,1.9564;2.3489,.0475,1.3026;-.9416,-.7973,.4141;-1.3427,-2.3594,-1.0523;-.3924,-1.0123,-1.6748;-.0543,.7436,1.6747;.3942,.86,-.0264;-1.1008,-1.4771,1.2632;-2.2403,-.0494,.1679;-3.3725,-.3112,.9509;-2.3446,.9119,-.8503;-4.5754,.3639,.7277;-3.311,-1.0534,1.7441;-3.5436,1.589,-1.0771;-1.4813,1.1315,-1.4737;-4.6653,1.317,-.2886;-5.4409,.1433,1.3476;-3.6028,2.3294,-1.8711;-5.5996,1.8435,-.4654; 0.8866526 0.2235732 0.1935538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0903,2.4648,-1.2343;-3.4143,-.5517,.6715;-4.2347,.6841,-.3206;-3.6729,3.4987,-1.6233;-4.6402,1.4374,-.9008;-2.3326,-.9983,.2965;-1.4742,-1.856,1.1963;-1.7496,-.711,-1.0688;-.0461,-1.2745,1.2981;-1.4229,-2.8599,.7505;-1.9488,-1.9394,2.1781;-.3213,-.14,-.9441;-1.7066,-1.6664,-1.6117;-2.4068,-.0374,-1.6257;.585,-1.0542,-.0935;.5781,-1.9503,1.893;-.085,-.3181,1.8353;.1051,-.0084,-1.9446;-.373,.8549,-.4843;.6297,-2.0321,-.5939;2.0023,-.5169,.0051;3.0823,-1.2631,-.4851;2.2683,.7316,.5905;4.391,-.7818,-.3959;2.8953,-2.233,-.9417;3.5737,1.2165,.6818;1.4483,1.3292,.9813;4.6416,.4609,.189;5.213,-1.379,-.7826;3.7581,2.1855,1.1394;5.6584,.8382,.2606; 0.000000 3.631554 0.000000 2.006637 1.784505 0.000000 1.180897 4.662498 3.151945 0.000000 1.212067 2.816308 1.033732 2.388838 0.000000 4.174399 1.228845 2.613256 5.070041 3.562466 0.000000 5.605374 2.395913 4.046355 6.438706 5.026685 1.510646 0.000000 3.948619 2.413536 2.946490 4.661377 3.605468 1.512118 2.552905 0.000000 6.062212 3.501390 4.899020 6.668731 5.770205 2.511495 1.545280 2.970084 0.000000 6.277445 3.049535 4.649006 7.150484 5.616463 2.121134 1.099670 2.834465 2.169965 0.000000 5.968828 2.518543 4.283823 6.855371 5.303385 2.138520 1.093686 3.477184 2.199296 1.778191 0.000000 4.590597 3.513685 4.047481 4.993448 4.598082 2.514182 2.975731 1.543193 2.527913 3.388641 3.954084 0.000000 4.784459 3.061358 3.685553 5.526786 4.329570 2.116516 2.823978 1.099757 3.373074 2.661736 3.807333 2.166686 0.000000 3.041041 2.560615 2.359032 3.755947 2.772796 2.150325 3.484367 1.093578 3.956285 3.818515 4.277435 2.196446 1.773210 0.000000 5.961745 4.102671 5.128587 6.418653 5.844843 2.944089 2.558645 2.553246 1.543820 2.829182 3.516255 1.542962 2.816176 3.511764 0.000000 7.146090 4.403112 5.916332 7.754186 6.820019 3.453627 2.169410 3.965656 1.095574 2.477257 2.542991 3.483635 4.193302 4.995085 2.179342 0.000000 5.762654 3.534526 4.782418 6.277121 5.596174 2.807528 2.168695 3.370266 1.097708 3.070435 2.494009 2.795108 4.040953 4.177098 2.170543 1.762746 0.000000 4.921602 4.418728 4.685161 5.164964 5.069277 3.456141 3.971491 2.168056 3.484368 4.210573 4.994383 1.095511 2.478267 2.532246 2.179544 4.326911 3.797320 0.000000 4.119677 3.544515 3.868875 4.379062 4.326798 2.807849 3.374275 2.165279 2.796116 4.052963 4.168896 1.097209 3.066970 2.497052 2.171464 3.798109 2.615215 1.762500 0.000000 6.550547 4.488501 5.578046 7.082504 6.316901 3.261432 2.768085 2.762571 2.147126 2.589557 3.787008 2.146416 2.574473 3.776772 1.099326 2.488837 3.057721 2.488907 3.058109 0.000000 6.895299 5.457481 6.359859 7.140346 6.982977 4.371246 3.911217 3.907336 2.537988 4.216233 4.728242 2.538167 4.206075 4.725437 1.518924 2.765310 2.783111 2.767553 2.786297 2.130358 0.000000 8.118077 6.636925 7.573386 8.342835 8.191554 5.477396 4.892828 4.898173 3.600890 4.936844 5.732516 3.613389 4.936060 5.738766 2.536398 3.521158 4.038453 3.545116 4.052785 2.572542 1.401287 0.000000 6.838447 5.826219 6.566623 6.917750 7.102722 4.924141 4.590045 4.580093 3.143489 5.152562 5.238205 3.133798 5.138036 5.230623 2.547641 3.427219 2.861711 3.413738 2.854280 3.424226 1.404308 2.407973 0.000000 9.119991 7.881259 8.749651 9.211715 9.313513 6.762618 6.171632 6.177723 4.774914 6.279602 6.939629 4.787323 6.280204 6.948157 3.827691 4.598091 5.022724 4.622284 5.038100 3.968553 2.436589 1.397289 2.787302 0.000000 8.423278 6.726013 7.728585 8.744013 8.381893 5.512549 4.879056 4.889490 3.819243 4.680029 5.769252 3.837590 4.684744 5.779329 2.728760 3.672159 4.501169 3.706672 4.519494 2.300864 2.153787 1.088108 3.395455 2.154285 0.000000 7.997890 7.208283 7.890481 7.939506 8.367909 6.319745 5.931836 5.926018 4.437169 6.448891 6.534357 4.433451 6.438430 6.531793 3.832785 4.524348 4.131852 4.519975 4.131317 4.565967 2.435617 2.784239 1.395630 2.412992 3.872337 0.000000 6.072408 5.222865 5.865769 6.141483 6.373671 4.492374 4.328061 4.311800 3.018722 5.083799 4.863767 2.999568 5.064643 4.850392 2.753397 3.513279 2.406992 3.486345 2.385455 3.801213 2.160493 3.397091 1.087302 3.874552 4.298877 2.149407 0.000000 9.071139 8.133563 8.893652 9.035652 9.396371 7.126017 6.617031 6.618310 5.120155 6.936887 7.290503 5.125957 6.933027 7.295295 4.339508 5.022886 5.065357 5.035086 5.074922 4.787764 2.820612 2.420370 2.422182 1.396124 3.403659 1.397876 3.402737 0.000000 10.076188 8.788032 9.681383 10.171477 10.248508 7.631935 6.990188 7.000445 5.656736 6.969849 7.769956 5.673679 6.975036 7.782878 4.690334 5.382205 6.004044 5.414777 6.023580 4.633460 3.416562 2.154578 3.874469 1.087195 2.475216 3.401242 4.961734 2.157725 0.000000 8.204182 7.691152 8.262550 8.035955 8.674829 6.924126 6.611586 6.603017 5.144754 7.242179 7.117752 5.137165 7.229664 7.112886 4.699394 5.271111 4.639116 5.260104 4.633906 5.529780 3.416461 3.871510 2.152815 3.400326 4.959615 1.087292 2.468471 2.158219 4.303054 0.000000 9.995815 9.187720 9.911325 9.884358 10.381155 8.199416 7.681664 7.684093 6.171003 8.003765 8.322378 6.177817 8.001333 8.329026 5.426438 6.020793 6.066603 6.034803 6.077287 5.852869 3.907544 3.407076 3.407808 2.159083 4.302594 2.160169 4.299476 1.086932 2.490468 2.489713 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4253,1.7678,.0347;2.9869,-1.4982,-.6379;4.1296,-.2048,-.1842;4.2562,2.9365,.0413;4.7312,.5956,.0728;1.8878,-1.5444,-.0903;.7896,-2.4522,-.5922;1.5222,-.6873,1.1006;-.5051,-1.6477,-.8459;.5982,-3.2058,.1855;1.1298,-2.9679,-1.4946;.2229,.0999,.8293;1.3588,-1.365,1.9512;2.3519,-.0221,1.3557;-.9274,-.8324,.3953;-1.3071,-2.3351,-1.1368;-.3448,-.9662,-1.6913;-.0591,.6556,1.7303;.4114,.8403,.0419;-1.1014,-1.5448,1.2142;-2.2195,-.0695,.1599;-3.3611,-.3504,.9225;-2.3068,.9282,-.8245;-4.5569,.3412,.7122;-3.3123,-1.1205,1.6896;-3.4989,1.6217,-1.0381;-1.4362,1.1634,-1.432;-4.6301,1.3304,-.2702;-5.4299,.1054,1.3158;-3.5454,2.3901,-1.806;-5.5588,1.87,-.4369; 0.8682554 0.2286661 0.1964134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4545,2.3885,-1.3418;-3.3857,-.4857,.6847;-4.2991,.6526,-.3297;-4.2189,3.4465,-1.8106;-4.829,1.3161,-.9205;-2.3024,-.9246,.3058;-1.4522,-1.8079,1.189;-1.7133,-.6152,-1.0526;-.0132,-1.2563,1.2956;-1.4209,-2.8043,.7243;-1.9259,-1.9018,2.1703;-.2776,-.0654,-.9157;-1.6807,-1.561,-1.6132;-2.362,.0745,-1.5996;.6147,-1.02,-.095;.6004,-1.9554,1.8743;-.03,-.3095,1.8507;.1482,.0888,-1.9132;-.3172,.916,-.4254;.6309,-1.9865,-.6188;2.0463,-.5243,.0089;3.1033,-1.2926,-.4969;2.3497,.7019,.6222;4.4262,-.8547,-.3946;2.8871,-2.2459,-.9748;3.6695,1.1434,.727;1.5473,1.3131,1.0283;4.7142,.3655,.2196;5.2302,-1.4687,-.7928;3.8834,2.0949,1.2077;5.7423,.7083,.3027; 0.000000 3.675572 0.000000 2.015310 1.777394 0.000000 1.180971 4.731058 3.163055 0.000000 1.211471 2.811825 1.034432 2.388084 0.000000 4.280473 1.228770 2.622653 5.220960 3.592816 0.000000 5.746961 2.395999 4.057714 6.652828 5.060803 1.510947 0.000000 4.076778 2.415015 2.969253 4.832189 3.668142 1.512615 2.552498 0.000000 6.321799 3.512955 4.965308 7.032247 5.892389 2.515966 1.544789 2.969039 0.000000 6.358917 3.039386 4.620064 7.302487 5.594452 2.117863 1.099907 2.834580 2.168964 0.000000 6.093855 2.518627 4.290386 7.050512 5.323185 2.138497 1.093700 3.476738 2.199995 1.777793 0.000000 4.863109 3.521147 4.126895 5.354288 4.756466 2.515929 2.974125 1.543391 2.525444 3.390864 3.951247 0.000000 4.833798 3.056790 3.661048 5.617451 4.320765 2.115208 2.822346 1.099947 3.366735 2.660324 3.806789 2.166096 0.000000 3.130433 2.565165 2.387296 3.855245 2.844101 2.152260 3.485270 1.093501 3.958531 3.817507 4.278807 2.198178 1.771733 0.000000 6.234489 4.110563 5.195940 6.801209 5.981017 2.946008 2.557612 2.549532 1.543970 2.828165 3.516170 1.543019 2.804752 3.510316 0.000000 7.400299 4.411852 5.971976 8.123087 6.927644 3.456744 2.169062 3.964338 1.095517 2.475716 2.544122 3.482369 4.185972 4.996432 2.180202 0.000000 6.086650 3.556920 4.889284 6.712644 5.775195 2.815857 2.169312 3.369878 1.097678 3.070472 2.496396 2.788161 4.036123 4.182149 2.169379 1.762648 0.000000 5.176830 4.423553 4.754292 5.509601 5.221484 3.457764 3.972684 2.168221 3.483073 4.217639 4.993919 1.095485 2.481280 2.529716 2.180141 4.327646 3.789104 0.000000 4.486170 3.551545 3.991777 4.852414 4.556546 2.804215 3.363649 2.164936 2.788039 4.047300 4.155207 1.097776 3.066852 2.503629 2.173838 3.791499 2.600971 1.764676 0.000000 6.747169 4.481611 5.599389 7.379576 6.388160 3.253703 2.763938 2.750204 2.147802 2.585068 3.784618 2.145681 2.552170 3.763901 1.099426 2.493509 3.057398 2.493085 3.059504 0.000000 7.250417 5.474030 6.462447 7.637405 7.177759 4.377131 3.908941 3.907557 2.536347 4.210916 4.727288 2.542780 4.194830 4.730590 1.518562 2.760153 2.783763 2.770015 2.801554 2.129651 0.000000 8.448946 6.644932 7.655536 8.820403 8.361004 5.477350 4.884748 4.895606 3.595444 4.923961 5.725195 3.621028 4.919898 5.740590 2.535582 3.510917 4.036749 3.556264 4.072149 2.570859 1.401228 0.000000 7.280063 5.857433 6.716761 7.523189 7.368260 4.938371 4.590722 4.587734 3.141854 5.149885 5.239853 3.139539 5.134419 5.246922 2.547476 3.418867 2.862666 3.413337 2.873244 3.423719 1.404176 2.407949 0.000000 9.501703 7.894771 8.854755 9.759263 9.520914 6.765301 6.162157 6.179257 4.767226 6.264324 6.929919 4.797940 6.267270 6.956651 3.826857 4.582140 5.019570 4.636586 5.063155 3.966827 2.436389 1.397227 2.787219 0.000000 8.689725 6.723156 7.775523 9.143150 8.498765 5.506043 4.868640 4.881433 3.813935 4.664515 5.759766 3.843599 4.662792 5.772990 2.727795 3.664839 4.499214 3.719308 4.535047 2.298800 2.153786 1.088161 3.395442 2.154349 0.000000 8.475213 7.240965 8.053268 8.600610 8.658422 6.333795 5.929167 5.935748 4.432138 6.441751 6.531755 4.442855 6.435431 6.552403 3.832442 4.509717 4.130300 4.525707 4.156065 4.565102 2.435455 2.784277 1.395589 2.413025 3.872428 0.000000 6.541810 5.261989 6.038243 6.771987 6.667464 4.511034 4.331687 4.321998 3.018030 5.084866 4.868526 3.001630 5.065407 4.870580 2.752288 3.506465 2.407675 3.479764 2.397331 3.800035 2.159689 3.396640 1.087382 3.874547 4.298208 2.150183 0.000000 9.518177 8.157827 9.034572 9.665131 9.657974 7.134742 6.609723 6.625143 5.112410 6.924051 7.282628 5.137390 6.925748 7.312095 4.338768 5.004802 5.061971 5.047170 5.102313 4.786280 2.820290 2.420255 2.422015 1.396081 3.403650 1.397843 3.403146 0.000000 10.439009 8.796792 9.773512 10.699573 10.438345 7.631687 6.978333 7.000529 5.647991 6.951445 7.757353 5.685076 6.960069 7.789332 4.689483 5.365168 6.000105 5.432147 6.049356 4.631627 3.416424 2.154567 3.874395 1.087204 2.475357 3.401248 4.961734 2.157678 0.000000 8.723889 7.731301 8.449624 8.751225 9.002297 6.942229 6.610658 6.616325 5.140211 7.236826 7.116705 5.146803 7.230662 7.139152 4.699381 5.256141 4.637765 5.264586 4.658465 5.529262 3.416469 3.871596 2.153016 3.400305 4.959752 1.087339 2.469955 2.158117 4.302948 0.000000 10.464342 9.213735 10.061434 10.544652 10.659194 8.208752 7.673212 7.692451 6.162120 7.989255 8.312736 6.190512 7.995121 8.348655 5.425672 6.000362 6.062313 6.048810 6.106577 5.851306 3.907207 3.406924 3.407632 2.158986 4.302555 2.160090 4.300071 1.086918 2.490326 2.489466 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7707,1.6002,.03;2.9104,-1.4957,-.6515;4.1497,-.3026,-.2043;4.8099,2.7804,.0485;4.8696,.3931,.056;1.8163,-1.4948,-.0922;.7054,-2.4242,-.5224;1.4721,-.5667,1.0515;-.597,-1.6374,-.7891;.5337,-3.1338,.3003;1.0266,-2.9896,-1.4018;.1689,.2062,.7577;1.3211,-1.1943,1.9421;2.3073,.1085,1.2572;-.9895,-.7536,.4145;-1.4039,-2.3411,-1.0213;-.4604,-1.0031,-1.6745;-.0918,.8208,1.6262;.3424,.8908,-.0827;-1.1333,-1.4175,1.279;-2.2955,-.0176,.1723;-3.414,-.2699,.9777;-2.4218,.919,-.8662;-4.6256,.3898,.7561;-3.3348,-.9932,1.7868;-3.6299,1.5803,-1.0917;-1.5699,1.1273,-1.5091;-4.7382,1.3172,-.2814;-5.4806,.1764,1.3928;-3.7075,2.3004,-1.9027;-5.6797,1.8307,-.4579; 0.9227654 0.2118595 0.1862544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2662,2.4289,-1.2923;-3.4006,-.5214,.6808;-4.2686,.6685,-.3201;-3.9326,3.4744,-1.7287;-4.7356,1.3802,-.9073;-2.3182,-.9634,.3026;-1.4629,-1.834,1.1932;-1.7331,-.6639,-1.0595;-.0295,-1.2669,1.2971;-1.4212,-2.834,.7372;-1.9364,-1.9236,2.1749;-.301,-.1032,-.9293;-1.6955,-1.6142,-1.612;-2.3865,.018,-1.6106;.5993,-1.0376,-.0942;.5901,-1.9544,1.8834;-.0575,-.3155,1.844;.1244,.04,-1.9286;-.3465,.8851,-.4542;.63,-2.0097,-.6068;2.0237,-.5204,.0069;3.0925,-1.2767,-.4923;2.3081,.7167,.6074;4.4082,-.8163,-.3967;2.8912,-2.2381,-.9605;3.6207,1.1807,.7052;1.4968,1.3206,1.0066;4.6772,.415,.2038;5.2214,-1.4211,-.7903;3.8195,2.1409,1.1751;5.6996,.7757,.281; 0.000000 3.653333 0.000000 2.011015 1.780801 0.000000 1.180988 4.696302 3.157531 0.000000 1.211735 2.814386 1.034148 2.388504 0.000000 4.224449 1.228779 2.618201 5.140657 3.577762 0.000000 5.675264 2.395862 4.052761 6.543405 5.045230 1.510851 0.000000 4.004549 2.414457 2.958239 4.734063 3.635542 1.512417 2.552742 0.000000 6.189790 3.507099 4.932685 6.846144 5.832189 2.513830 1.544999 2.969708 0.000000 6.317477 3.044498 4.636047 7.223790 5.607958 2.119566 1.099793 2.834515 2.169390 0.000000 6.032732 2.518369 4.287574 6.954253 5.315167 2.138520 1.093686 3.476995 2.199630 1.777962 0.000000 4.718685 3.517769 4.087629 5.160119 4.676216 2.515277 2.974963 1.543401 2.526796 3.389578 3.952807 0.000000 4.801786 3.059157 3.674332 5.559832 4.324997 2.115891 2.823320 1.099851 3.370285 2.661148 3.807127 2.166479 0.000000 3.073566 2.563209 2.372976 3.788229 2.805125 2.151341 3.484855 1.093507 3.957416 3.818099 4.278163 2.197284 1.772465 0.000000 6.093018 4.106818 5.163175 6.600591 5.913404 2.945285 2.558123 2.551694 1.543911 2.828543 3.516224 1.543043 2.811034 3.511203 0.000000 7.271960 4.407366 5.944902 7.935583 6.875371 3.455285 2.169216 3.965168 1.095544 2.476456 2.543492 3.483085 4.190091 4.995809 2.179751 0.000000 5.922915 3.545593 4.835787 6.491832 5.685925 2.811785 2.168959 3.370271 1.097697 3.070389 2.495183 2.792009 4.038920 4.179625 2.170099 1.762613 0.000000 5.038744 4.421523 4.720289 5.319233 5.143858 3.457106 3.972006 2.168198 3.483797 4.213719 4.994184 1.095495 2.479649 2.531042 2.179856 4.327297 3.793645 0.000000 4.295349 3.548790 3.930416 4.603202 4.440182 2.806644 3.369492 2.165257 2.792554 4.050413 4.162803 1.097502 3.067014 2.500132 2.172727 3.795216 2.608896 1.763458 0.000000 6.644062 4.485343 5.590291 7.221580 6.353878 3.257852 2.765970 2.756810 2.147427 2.587115 3.785721 2.146041 2.564093 3.770730 1.099383 2.491071 3.057627 2.490826 3.058844 0.000000 7.067462 5.465959 6.411999 7.378927 7.080728 4.374437 3.910077 3.907803 2.537174 4.213476 4.727767 2.540629 4.201117 4.728202 1.518774 2.762675 2.783536 2.769051 2.793866 2.130048 0.000000 8.277745 6.641251 7.615714 8.570482 8.277107 5.477721 4.889010 4.897216 3.598428 4.930552 5.729098 3.617129 4.928677 5.739826 2.536063 3.516384 4.037882 3.550482 4.062138 2.571820 1.401249 0.000000 7.054201 5.841860 6.641985 7.211719 7.235245 4.931364 4.590162 4.584257 3.142406 5.150947 5.238786 3.137044 5.136842 5.238948 2.547537 3.422632 2.861973 3.414309 2.863915 3.423978 1.404229 2.407934 0.000000 9.304750 7.888292 8.803294 9.473830 9.417813 6.764277 6.167093 6.178802 4.771293 6.272115 6.934999 4.792581 6.274437 6.952507 3.827335 4.590431 5.021372 4.629344 5.050238 3.967813 2.436478 1.397262 2.787219 0.000000 8.550947 6.725091 7.753780 8.932343 8.441754 5.509796 4.874308 4.885821 3.817076 4.672675 5.765000 3.840405 4.674505 5.776361 2.728429 3.669162 4.500659 3.712421 4.526910 2.300049 2.153807 1.088124 3.395436 2.154282 0.000000 8.231069 7.224646 7.972108 8.260581 8.512795 6.326880 5.930344 5.931196 4.434486 6.445124 6.532877 4.438425 6.437564 6.542213 3.832610 4.516766 4.130919 4.523493 4.143643 4.565575 2.435529 2.784248 1.395594 2.412984 3.872363 0.000000 6.302809 5.242489 5.951951 6.449760 6.519965 4.501858 4.329716 4.317293 3.018162 5.084141 4.865978 3.001174 5.065631 4.860685 2.752930 3.509507 2.407127 3.484052 2.391902 3.800724 2.160156 3.396881 1.087322 3.874490 4.298610 2.149660 0.000000 9.288614 8.145844 8.964741 9.339359 9.527207 7.130599 6.613418 6.622036 5.116337 6.930469 7.286615 5.131771 6.930066 7.303783 4.339173 5.013905 5.063723 5.041404 5.088342 4.787114 2.820448 2.420315 2.422072 1.396092 3.403625 1.397847 3.402832 0.000000 10.251315 8.792754 9.728762 10.423204 10.344291 7.632175 6.984572 7.000767 5.652696 6.960926 7.764017 5.679219 6.968233 7.786169 4.689977 5.374186 6.002394 5.423131 6.035972 4.632676 3.416477 2.154565 3.874392 1.087201 2.475221 3.401227 4.961677 2.157698 0.000000 8.458665 7.711083 8.355878 8.384848 8.837688 6.933151 6.610823 6.609896 5.142180 7.239187 7.116892 5.142259 7.230699 7.126037 4.699323 5.263208 4.638114 5.263101 4.646151 5.529509 3.416427 3.871538 2.152863 3.400310 4.959658 1.087309 2.468970 2.158190 4.303014 0.000000 10.223784 9.200863 9.986933 10.203045 10.520080 8.204298 7.677495 7.688567 6.166630 7.996540 8.317627 6.184245 7.998905 8.338897 5.426092 6.010673 6.064515 6.042065 6.091612 5.852188 3.907372 3.407009 3.407690 2.159037 4.302545 2.160112 4.299634 1.086925 2.490413 2.489622 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5947,1.6869,.0312;2.9479,-1.5033,-.6451;4.1414,-.2586,-.2007;4.5241,2.8656,.0502;4.8031,.4935,.0563;1.8517,-1.5236,-.0902;.7456,-2.4423,-.5539;1.4987,-.6279,1.0763;-.5522,-1.6457,-.8151;.5636,-3.1724,.2482;1.0751,-2.9852,-1.4443;.1979,.153,.7932;1.3415,-1.279,1.9487;2.3319,.0423,1.3047;-.958,-.7932,.4065;-1.3577,-2.3413,-1.0751;-.4034,-.9894,-1.6824;-.0723,.74,1.6779;.3792,.8648,-.0223;-1.1174,-1.4801,1.25;-2.2564,-.0428,.1665;-3.3864,-.3066,.952;-2.3626,.9226,-.8477;-4.5894,.3701,.7349;-3.3229,-1.0519,1.7423;-3.5621,1.601,-1.0684;-1.5014,1.1425,-1.474;-4.6817,1.3267,-.2778;-5.4534,.1477,1.3563;-3.6236,2.3439,-1.86;-5.6163,1.8541,-.4502; 0.8926060 0.2203435 0.1914176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0981,2.4652,-1.2293;-3.415,-.5505,.6694;-4.2362,.6766,-.3265;-3.6874,3.506,-1.6075;-4.64,1.4298,-.9088;-2.333,-.9969,.2951;-1.4738,-1.8527,1.1964;-1.7492,-.7108,-1.0703;-.0459,-1.2715,1.2982;-1.4219,-2.857,.7513;-1.9488,-1.9361,2.178;-.3206,-.1392,-.9454;-1.7052,-1.6669,-1.6121;-2.4061,-.0383,-1.6286;.5856,-1.0529,-.0936;.578,-1.9463,1.8944;-.0849,-.3144,1.8344;.106,-.0087,-1.9459;-.3722,.8566,-.487;.6293,-2.0311,-.5934;2.0035,-.5173,.0053;3.083,-1.265,-.4838;2.2704,.7312,.5899;4.392,-.7847,-.3942;2.8955,-2.2349,-.9399;3.5761,1.2152,.6815;1.4506,1.3301,.9792;4.6435,.4583,.1897;5.2137,-1.3828,-.7803;3.7609,2.1844,1.1382;5.6606,.8348,.2613; 0.000000 3.628509 0.000000 2.008351 1.780933 0.000000 1.181065 4.659797 3.154045 0.000000 1.211857 2.812957 1.034166 2.388812 0.000000 4.174370 1.228839 2.609375 5.072518 3.558125 0.000000 5.604901 2.396142 4.043107 6.440316 5.023041 1.510925 0.000000 3.953458 2.413949 2.943356 4.671947 3.600714 1.512286 2.552959 0.000000 6.063870 3.502242 4.898197 6.672901 5.768255 2.512412 1.545058 2.970684 0.000000 6.277738 3.049397 4.644070 7.154282 5.611414 2.120860 1.099678 2.833928 2.169366 0.000000 5.966647 2.519062 4.281431 6.853456 5.300962 2.138963 1.093669 3.477467 2.199270 1.777947 0.000000 4.597021 3.514497 4.047231 5.006118 4.595657 2.514772 2.975440 1.543751 2.528015 3.387876 3.954160 0.000000 4.790248 3.061803 3.681070 5.539664 4.323980 2.116667 2.824085 1.099756 3.373271 2.661198 3.807432 2.166898 0.000000 3.047961 2.561410 2.357091 3.768907 2.768373 2.150505 3.484451 1.093353 3.956843 3.817972 4.277945 2.196832 1.773024 0.000000 5.966888 4.103598 5.127866 6.429180 5.842542 2.944934 2.558392 2.553850 1.543940 2.828193 3.516216 1.543231 2.816109 3.512203 0.000000 7.147341 4.403727 5.915055 7.757896 6.817863 3.454432 2.169353 3.966332 1.095547 2.477026 2.542646 3.483910 4.193649 4.995652 2.179622 0.000000 5.763493 3.535894 4.783767 6.278565 5.596086 2.808762 2.168566 3.371061 1.097709 3.070046 2.494437 2.795182 4.041339 4.178038 2.170741 1.762389 0.000000 4.930331 4.419330 4.684729 5.182474 5.066503 3.456467 3.971158 2.168228 3.484453 4.209690 4.994350 1.095489 2.478155 2.532197 2.179707 4.327254 3.797386 0.000000 4.125625 3.546217 3.871503 4.389275 4.326740 2.809233 3.374574 2.166369 2.796741 4.052850 4.169780 1.097425 3.067679 2.498158 2.172164 3.798708 2.615788 1.762373 0.000000 6.555109 4.488133 5.574571 7.093822 6.312127 3.261051 2.767419 2.761849 2.147345 2.588009 3.786362 2.146073 2.573006 3.775751 1.099347 2.489848 3.057971 2.488570 3.058297 0.000000 6.902799 5.459120 6.361513 7.153654 6.983032 4.372543 3.910747 3.908568 2.537777 4.214704 4.728018 2.539337 4.206173 4.726863 1.518882 2.764583 2.783487 2.768821 2.788160 2.130352 0.000000 8.126325 6.638025 7.573898 8.358419 8.190627 5.478227 4.892115 4.899028 3.600717 4.934906 5.731825 3.614520 4.935681 5.739733 2.536491 3.520648 4.038860 3.546577 4.054523 2.572775 1.401241 0.000000 6.846409 5.828606 6.571004 6.929905 7.105462 4.925893 4.589549 4.581757 3.142881 5.151111 5.238162 3.134927 5.138544 5.232870 2.547281 3.425667 2.861706 3.414999 2.856320 3.423970 1.404167 2.407848 0.000000 9.129129 7.882595 8.751324 9.228215 9.313768 6.763575 6.170814 6.178742 4.774538 6.277564 6.938846 4.788472 6.279940 6.949450 3.827643 4.597159 5.022948 4.623855 5.039867 3.968754 2.436422 1.397273 2.787039 0.000000 8.431142 6.726699 7.727418 8.760026 8.379372 5.513120 4.878569 4.890026 3.819507 4.678291 5.768622 3.838643 4.684077 5.779737 2.729193 3.672502 4.501872 3.707958 4.521060 2.301491 2.153856 1.088064 3.395364 2.154190 0.000000 8.006686 7.210659 7.895464 7.952785 8.371387 6.321431 5.931240 5.927674 4.436556 6.447292 6.534144 4.434601 6.438896 6.534110 3.832526 4.522733 4.131792 4.521418 4.133190 4.565912 2.435567 2.784326 1.395566 2.412961 3.872380 0.000000 6.078978 5.225574 5.871245 6.150243 6.377326 4.494269 4.327792 4.313282 3.018153 5.082747 4.864255 2.999982 5.065131 4.852536 2.752763 3.511917 2.406919 3.486648 2.386741 3.800665 2.160290 3.396923 1.087312 3.874302 4.298751 2.149331 0.000000 9.080482 8.135483 8.897286 9.051070 9.398556 7.127369 6.616313 6.619655 5.119666 6.935023 7.290008 5.127094 6.933096 7.297137 4.339331 5.021581 5.065479 5.036582 5.076724 4.787831 2.820475 2.420398 2.421986 1.396096 3.403598 1.397856 3.402575 0.000000 10.085533 8.789101 9.682305 10.188970 10.248054 7.632682 6.989362 7.001218 5.656489 6.967750 7.769080 5.674721 6.974487 7.783824 4.690336 5.381584 6.004389 5.416207 6.025220 4.633723 3.416390 2.154496 3.874221 1.087210 2.474993 3.401237 4.961499 2.157734 0.000000 8.212621 7.693695 8.268744 8.047555 8.679572 6.925835 6.610945 6.604616 5.143992 7.240621 7.117622 5.138014 7.230138 7.115286 4.698950 5.269312 4.638828 5.261195 4.635390 5.529557 3.416328 3.871567 2.152711 3.400346 4.959628 1.087263 2.468321 2.158307 4.303137 0.000000 10.005532 9.189727 9.915432 9.900126 10.383865 8.200801 7.680952 7.685447 6.170527 8.001891 8.321896 6.178914 8.001386 8.330924 5.426257 6.019492 6.066731 6.036251 6.079016 5.852956 3.907402 3.407093 3.407623 2.159072 4.302504 2.160121 4.299334 1.086927 2.490506 2.489836 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4324,1.7634,.0358;2.987,-1.4958,-.6384;4.1295,-.2108,-.1747;4.2703,2.9332,.0325;4.7299,.5897,.0865;1.8873,-1.5429,-.092;.7884,-2.4478,-.5984;1.5207,-.6895,1.1014;-.5058,-1.6424,-.8505;.5958,-3.2036,.1769;1.129,-2.9615,-1.5019;.2216,.0994,.8312;1.3556,-1.3699,1.9495;2.3501,-.0256,1.36;-.9288,-.8314,.3933;-1.3075,-2.3285,-1.1449;-.3447,-.9581,-1.6935;-.0609,.6521,1.7338;.4108,.8429,.0465;-1.1025,-1.5465,1.21;-2.2216,-.069,.1597;-3.3634,-.3532,.9207;-2.309,.9315,-.8216;-4.5594,.3383,.7117;-3.3146,-1.1255,1.6856;-3.5013,1.625,-1.0339;-1.4379,1.1696,-1.4273;-4.6327,1.3307,-.2675;-5.4325,.1002,1.3142;-3.5476,2.3959,-1.7992;-5.5616,1.8704,-.4329; 0.8697528 0.2282801 0.1962075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4427,2.4888,-1.2035;-3.4046,-.5165,.6224;-4.254,.6227,-.4538;-4.3012,3.6427,-1.4134;-4.7016,1.3123,-1.0814;-2.3092,-.9517,.2756;-1.459,-1.7942,1.1994;-1.7053,-.6758,-1.0845;-.0259,-1.2291,1.3035;-1.4132,-2.8055,.7691;-1.9435,-1.8616,2.1776;-.271,-.1178,-.9513;-1.6647,-1.6363,-1.6193;-2.3523,-.0032,-1.6537;.6167,-1.0399,-.088;.5856,-1.9005,1.9161;-.0557,-.2623,1.8222;.1645,.002,-1.9493;-.3148,.881,-.4969;.6413,-2.0236,-.5786;2.0448,-.5348,.0129;3.1097,-1.3097,-.4649;2.3351,.711,.5909;4.4283,-.8583,-.3691;2.9033,-2.278,-.9162;3.6505,1.1664,.6886;1.5244,1.3275,.9726;4.7036,.3823,.2087;5.2389,-1.4772,-.746;3.8543,2.1339,1.1408;5.7285,.736,.2853; 0.000000 3.666575 0.000000 2.019910 1.782601 0.000000 1.181293 4.716737 3.169121 0.000000 1.210848 2.816000 1.034281 2.387716 0.000000 4.310115 1.228680 2.606416 5.284859 3.562447 0.000000 5.746377 2.398098 4.048079 6.668209 5.036573 1.511941 0.000000 4.185939 2.413843 2.929142 5.049360 3.595855 1.513526 2.554945 0.000000 6.294146 3.519601 4.939106 7.028125 5.831717 2.519323 1.544034 2.971395 0.000000 6.410860 3.037568 4.617221 7.394824 5.585205 2.117275 1.099975 2.838478 2.166855 0.000000 6.050107 2.522412 4.293549 6.982204 5.319939 2.139858 1.093683 3.479087 2.200316 1.776521 0.000000 4.925595 3.529231 4.081769 5.531542 4.657539 2.520943 2.974435 1.544797 2.525701 3.389417 3.953239 0.000000 4.990623 3.050592 3.628459 5.904310 4.266827 2.115290 2.830545 1.100086 3.375524 2.671063 3.813703 2.166688 0.000000 3.283681 2.559611 2.334114 4.141074 2.752670 2.150311 3.485089 1.093133 3.957281 3.821627 4.277777 2.199650 1.772255 0.000000 6.268502 4.117033 5.159710 6.918804 5.899526 2.949747 2.556361 2.552930 1.544348 2.823549 3.516080 1.543881 2.811672 3.513022 0.000000 7.367605 4.417102 5.950220 8.105147 6.874703 3.459929 2.169178 3.968862 1.095420 2.475851 2.542872 3.483351 4.199134 4.997448 2.181301 0.000000 5.997444 3.566446 4.856923 6.613826 5.700424 2.818765 2.168857 3.367625 1.097531 3.069142 2.499602 2.785556 4.039829 4.174110 2.169219 1.761705 0.000000 5.288359 4.429580 4.705868 5.786594 5.113597 3.461053 3.971931 2.168708 3.483178 4.214331 4.994762 1.095434 2.477662 2.534084 2.180486 4.328768 3.787124 0.000000 4.485921 3.571078 3.947883 4.935408 4.446479 2.816550 3.367955 2.168417 2.788789 4.049590 4.162575 1.098165 3.068941 2.504211 2.173676 3.790770 2.598521 1.764065 0.000000 6.826401 4.481433 5.566243 7.565230 6.318846 3.253304 2.761334 2.753046 2.149082 2.578446 3.782033 2.145529 2.559479 3.768250 1.099514 2.498353 3.058015 2.491848 3.059017 0.000000 7.260095 5.483433 6.421278 7.730285 7.079741 4.381780 3.907758 3.909883 2.536833 4.205427 4.727900 2.542853 4.199718 4.732256 1.518116 2.759873 2.785638 2.770141 2.798586 2.129832 0.000000 8.486004 6.651871 7.613045 8.963654 8.262603 5.480917 4.886440 4.895872 3.600755 4.920998 5.729044 3.617421 4.922801 5.740476 2.535655 3.519862 4.043162 3.549353 4.065389 2.572031 1.400981 0.000000 7.233204 5.869665 6.672077 7.526823 7.257668 4.943084 4.587181 4.588609 3.137906 5.142750 5.238616 3.139600 5.137481 5.245981 2.545530 3.411355 2.859983 3.415719 2.869602 3.422740 1.403755 2.407927 0.000000 9.518122 7.902862 8.808196 9.876991 9.411405 6.768943 6.164147 6.177912 4.772322 6.261806 6.934878 4.792771 6.268466 6.954018 3.826265 4.590760 5.026245 4.627914 5.053643 3.967794 2.435542 1.397085 2.786744 0.000000 8.761767 6.727539 7.736615 9.338465 8.411403 5.509012 4.872278 4.882060 3.821938 4.663700 5.765075 3.839728 4.666141 5.774060 2.728935 3.679171 4.507443 3.710343 4.528954 2.301132 2.153843 1.088058 3.395389 2.154230 0.000000 8.415972 7.253395 8.005167 8.589557 8.538840 6.338381 5.927343 5.934810 4.430853 6.436108 6.532934 4.440291 6.436831 6.548870 3.830754 4.506273 4.130638 4.523998 4.148602 4.564766 2.434935 2.784619 1.395378 2.413097 3.872669 0.000000 6.456767 5.274333 5.993477 6.707499 6.556068 4.514121 4.324079 4.321546 3.008221 5.074744 4.863049 3.002273 5.066799 4.867941 2.748386 3.491692 2.397110 3.484815 2.396164 3.796881 2.158746 3.396276 1.087696 3.874406 4.297560 2.151060 0.000000 9.491349 8.168382 8.985311 9.713268 9.538682 7.138860 6.610339 6.623109 5.115019 6.920357 7.286710 5.132411 6.926146 7.307687 4.337419 5.008481 5.066531 5.040314 5.092264 4.786486 2.819338 2.420188 2.421515 1.395972 3.403510 1.397867 3.403584 0.000000 10.472454 8.803799 9.726855 10.847723 10.329949 7.635065 6.981953 6.998526 5.655133 6.950603 7.764216 5.678820 6.960514 7.786101 4.689251 5.377747 6.008700 5.420870 6.038835 4.633035 3.415647 2.154283 3.873972 1.087256 2.475027 3.401381 4.961645 2.157691 0.000000 8.629043 7.744989 8.400638 8.678231 8.877800 6.946768 6.607902 6.614713 5.137293 7.230616 7.117119 5.144325 7.231250 7.134218 4.697284 5.249931 4.636140 5.263821 4.651134 5.528476 3.415869 3.871833 2.152796 3.400379 4.959888 1.087233 2.471174 2.158294 4.303138 0.000000 10.427903 9.224742 10.010473 10.579656 10.534992 8.212939 7.674450 7.689616 6.165290 7.986195 8.317903 6.184752 7.994648 8.342941 5.424298 6.004984 6.067521 6.040703 6.095450 5.851573 3.906221 3.406743 3.407143 2.158797 4.302281 2.160022 4.300755 1.086884 2.490233 2.489700 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7701,1.6138,.0603;2.9289,-1.4795,-.6363;4.113,-.2942,-.0274;4.8971,2.7752,-.1147;4.7624,.4314,.3212;1.8129,-1.5164,-.1235;.7072,-2.3808,-.6858;1.437,-.6983,1.0931;-.5789,-1.5573,-.9137;.5001,-3.168,.054;1.0536,-2.8601,-1.6057;.145,.1098,.8401;1.2574,-1.4076,1.9147;2.27,-.0532,1.3844;-1.007,-.8003,.3625;-1.382,-2.2231,-1.2478;-.4066,-.8347,-1.7217;-.1406,.6321,1.7597;.3449,.8785,.0818;-1.1809,-1.5484,1.1493;-2.3003,-.0323,.1571;-3.4427,-.3487,.9038;-2.3875,1.0038,-.786;-4.6403,.3458,.7166;-3.3934,-1.1488,1.6395;-3.5813,1.7006,-.9764;-1.5142,1.2636,-1.3801;-4.7139,1.3737,-.2251;-5.5145,.0825,1.307;-3.6283,2.4991,-1.7128;-5.6444,1.9154,-.3737; 0.9091569 0.2123301 0.1861791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3331,2.6812,-.8937;-3.3883,-.5399,.5486;-4.1942,.7151,-.5006;-4.2126,3.8553,-.817;-4.5332,1.5013,-1.0729;-2.312,-1.0186,.2058;-1.4731,-1.8311,1.1665;-1.704,-.7993,-1.1651;-.0527,-1.2309,1.2719;-1.4018,-2.8574,.7775;-1.9752,-1.8659,2.1373;-.2578,-.2615,-1.061;-1.6873,-1.7761,-1.6712;-2.3387,-.1261,-1.7508;.621,-1.1059,-.113;.5595,-1.8567,1.9305;-.1127,-.2392,1.7393;.1904,-.229,-2.0602;-.2923,.77,-.6964;.6903,-2.119,-.5351;2.0303,-.5483,-.0006;3.1374,-1.3374,-.3366;2.2575,.7608,.4549;4.4377,-.8394,-.2236;2.98,-2.3544,-.6901;3.5548,1.2613,.5679;1.4175,1.3963,.724;4.6507,.4633,.2293;5.2822,-1.4699,-.4904;3.7096,2.2773,.9222;5.6608,.8545,.3185; 0.000000 3.653521 0.000000 2.009797 1.823583 0.000000 1.182731 4.675651 3.156114 0.000000 1.210130 2.847182 1.029782 2.389487 0.000000 4.356863 1.226850 2.654737 5.330398 3.594236 0.000000 5.725825 2.391058 4.082561 6.616218 5.048173 1.512260 0.000000 4.370365 2.416873 2.989407 5.299047 3.647699 1.515648 2.560154 0.000000 6.189970 3.482362 4.907234 6.894718 5.747814 2.507190 1.545607 2.975183 0.000000 6.485458 3.060963 4.711056 7.450013 5.676921 2.129877 1.099818 2.846138 2.170206 0.000000 5.951727 2.505837 4.306350 6.816606 5.309139 2.135896 1.093466 3.480947 2.201849 1.777847 0.000000 5.029502 3.531115 4.094347 5.713877 4.624579 2.529407 2.983719 1.546468 2.534562 3.380416 3.968970 0.000000 5.241435 3.057677 3.723080 6.230549 4.381596 2.118285 2.846291 1.100235 3.410358 2.691931 3.820371 2.170219 0.000000 3.548681 2.561319 2.390320 4.498316 2.814884 2.150721 3.488147 1.095067 3.947504 3.837963 4.275095 2.196448 1.775765 0.000000 6.284488 4.102823 5.162681 6.962230 5.855315 2.951633 2.559037 2.570348 1.545110 2.820041 3.518787 1.544013 2.864564 3.521720 0.000000 7.246045 4.385033 5.926389 7.933937 6.799355 3.452867 2.171568 3.977902 1.095494 2.485431 2.543112 3.487292 4.245731 4.994595 2.177871 0.000000 5.768276 3.498245 4.752572 6.333126 5.520733 2.792149 2.170947 3.358805 1.097993 3.072722 2.504688 2.804177 4.058683 4.141101 2.172671 1.761966 0.000000 5.503854 4.439585 4.748575 6.133015 5.126512 3.467023 3.968062 2.171437 3.487856 4.182765 4.998784 1.095549 2.463883 2.550058 2.178469 4.325541 3.811561 0.000000 4.474342 3.584866 3.907245 4.990240 4.319917 2.844703 3.410370 2.162230 2.816917 4.069520 4.220199 1.094585 3.062488 2.470299 2.166406 3.811192 2.642639 1.758063 0.000000 6.957382 4.505908 5.647317 7.733707 6.378124 3.282321 2.767418 2.805529 2.146129 2.577733 3.782894 2.150752 2.657278 3.824201 1.099785 2.482914 3.058024 2.479476 3.055792 0.000000 7.191651 5.446390 6.371116 7.683205 6.959153 4.372587 3.909186 3.919681 2.534571 4.209096 4.727649 2.538104 4.256633 4.725415 1.519696 2.757552 2.777654 2.780065 2.759782 2.132746 0.000000 8.501037 6.633601 7.615291 9.012057 8.212063 5.485610 4.874412 4.941134 3.574249 4.914839 5.704200 3.634479 5.025058 5.784013 2.536847 3.471998 4.009825 3.589385 4.041442 2.576574 1.400452 0.000000 6.995831 5.794416 6.522223 7.283877 6.999652 4.910033 4.598004 4.555368 3.157719 5.156094 5.257893 3.109588 5.149497 5.174575 2.546510 3.451299 2.875313 3.402623 2.797643 3.424862 1.404575 2.409008 0.000000 9.474730 7.869758 8.775194 9.860015 9.310052 6.765765 6.152567 6.213575 4.749082 6.258951 6.910363 4.804462 6.363088 6.982904 3.827564 4.551444 4.991974 4.667426 5.018623 3.972150 2.435194 1.397025 2.788293 0.000000 8.881444 6.736654 7.805612 9.503150 8.453438 5.531040 4.852945 4.958165 3.782720 4.648311 5.725958 3.873092 4.804205 5.863352 2.730680 3.601956 4.465557 3.765082 4.524345 2.306993 2.153950 1.088160 3.396749 2.153617 0.000000 8.146797 7.172930 7.841365 8.305319 8.256182 6.304616 5.933042 5.907943 4.440779 6.447848 6.543925 4.416758 6.458992 6.483358 3.830617 4.533200 4.132085 4.521766 4.079177 4.566023 2.433472 2.783092 1.395088 2.412245 3.871241 0.000000 6.110428 5.184150 5.784071 6.333994 6.216972 4.473210 4.355184 4.258312 3.060021 5.103408 4.914238 2.956566 5.043908 4.748833 2.756004 3.573962 2.459103 3.449494 2.309409 3.804169 2.163776 3.399406 1.087076 3.875284 4.302204 2.147190 0.000000 9.321426 8.107678 8.878601 9.547708 9.333660 7.118727 6.606360 6.627273 5.106804 6.925320 7.277930 5.126752 6.985504 7.288352 4.337919 5.001419 5.046179 5.061132 5.038293 4.789343 2.818286 2.419274 2.422224 1.395490 3.402383 1.397359 3.401304 0.000000 10.480837 8.781942 9.725092 10.891064 10.271753 7.639408 6.964921 7.050650 5.623514 6.943228 7.728593 5.698871 7.075460 7.840449 4.690554 5.321097 5.965837 5.470838 6.011189 4.637809 3.415275 2.154396 3.875392 1.087125 2.474386 3.400485 4.962402 2.157261 0.000000 8.255010 7.645707 8.181426 8.262909 8.516232 6.901928 6.618153 6.567328 5.156086 7.246570 7.138644 5.110700 7.230701 7.035865 4.696479 5.294330 4.648751 5.249863 4.572456 5.528878 3.414087 3.870228 2.151062 3.399579 4.958383 1.087158 2.463590 2.157951 4.302359 0.000000 10.231482 9.158778 9.889972 10.381583 10.308775 8.190637 7.669679 7.692570 6.156433 7.991765 8.307623 6.178807 8.054377 8.320747 5.424742 5.997654 6.045498 6.062711 6.039543 5.854595 3.905115 3.406022 3.407341 2.158438 4.301288 2.159393 4.296886 1.086829 2.490020 2.489204 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6972,1.6746,.0718;2.9264,-1.4454,-.6196;4.0847,-.2393,.1077;4.8377,2.8053,-.2454;4.6417,.5393,.4871;1.805,-1.577,-.1396;.7222,-2.3371,-.8722;1.3871,-.9559,1.1783;-.5302,-1.4475,-1.043;.4568,-3.2204,-.2732;1.1146,-2.6794,-1.8337;.0958,-.1193,1.0229;1.1963,-1.7824,1.8789;2.2069,-.3527,1.5824;-1.0318,-.8976,.311;-1.3239,-2.0251,-1.5292;-.2905,-.6096,-1.7109;-.2424,.2135,2.0104;.3288,.7826,.4482;-1.2893,-1.7626,.9395;-2.2836,-.0527,.1419;-3.5053,-.4736,.6819;-2.25,1.158,-.5693;-4.6649,.2886,.5202;-3.5499,-1.4097,1.2349;-3.4061,1.9218,-.7316;-1.3161,1.5095,-1.0006;-4.6188,1.4903,-.1877;-5.6023,-.0576,.9483;-3.3593,2.8562,-1.2853;-5.5187,2.0862,-.3156; 0.8663986 0.2184143 0.1885356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.825,2.4518,-1.1817;-3.3661,-.4222,.5938;-4.2987,.6217,-.4765;-4.9188,3.6164,-1.3618;-4.837,1.2439,-1.106;-2.2743,-.8702,.2534;-1.4466,-1.724,1.1878;-1.6606,-.6025,-1.1019;-.0022,-1.2017,1.3014;-1.4241,-2.7378,.7614;-1.9402,-1.7767,2.1624;-.2065,-.0954,-.9616;-1.6542,-1.5553,-1.6512;-2.2792,.1045,-1.6609;.6513,-1.0352,-.0863;.5858,-1.8898,1.9186;-.0067,-.2358,1.8216;.2369,-.0008,-1.9588;-.2108,.9115,-.5209;.6562,-2.0212,-.5724;2.0902,-.564,.0241;3.1418,-1.3647,-.4406;2.4034,.6795,.5937;4.4688,-.9391,-.3418;2.9184,-2.3322,-.8848;3.7268,1.1106,.6936;1.6037,1.32,.9581;4.7663,.3017,.2249;5.2682,-1.5776,-.7099;3.9465,2.0787,1.1364;5.7976,.6362,.3017; 0.000000 3.679727 0.000000 2.030643 1.762086 0.000000 1.182129 4.748112 3.183724 0.000000 1.210292 2.797998 1.035964 2.387576 0.000000 4.427369 1.228289 2.618565 5.452663 3.589606 0.000000 5.870689 2.394153 4.050484 6.861126 5.056157 1.512269 0.000000 4.398712 2.411808 2.974789 5.336858 3.674085 1.511716 2.558579 0.000000 6.540172 3.524836 4.994596 7.381011 5.928960 2.524018 1.540137 2.980863 0.000000 6.501825 3.026831 4.591515 7.556178 5.566811 2.113926 1.100087 2.843830 2.161695 0.000000 6.114350 2.515642 4.275355 7.097651 5.310198 2.139480 1.093686 3.480307 2.197205 1.775579 0.000000 5.278969 3.536877 4.182802 6.011897 4.822496 2.520443 2.968214 1.546404 2.527284 3.381384 3.948673 0.000000 5.131419 3.042157 3.621142 6.122698 4.273558 2.116935 2.851558 1.099781 3.401761 2.696626 3.830655 2.168566 0.000000 3.495844 2.557872 2.397682 4.403447 2.854614 2.148235 3.485931 1.093142 3.958094 3.831115 4.274518 2.196604 1.773576 0.000000 6.583972 4.120429 5.234487 7.368106 6.029552 2.949867 2.549338 2.561936 1.542937 2.815109 3.510321 1.544375 2.834520 3.516508 0.000000 7.598627 4.418968 5.991936 8.448655 6.955308 3.463076 2.166238 3.978367 1.095525 2.469433 2.540319 3.484755 4.227650 4.999882 2.180472 0.000000 6.281620 3.581580 4.943439 7.007202 5.838844 2.829039 2.165552 3.378845 1.097076 3.064781 2.495803 2.793865 4.063876 4.172249 2.170698 1.759647 0.000000 5.678244 4.435699 4.812134 6.326262 5.293528 3.457781 3.962950 2.167248 3.482635 4.201167 4.987789 1.095434 2.467258 2.535854 2.178966 4.327201 3.795509 0.000000 4.909213 3.602421 4.098418 5.494407 4.674918 2.834126 3.375309 2.175259 2.798257 4.053862 4.173430 1.099096 3.073414 2.495823 2.172899 3.799123 2.616326 1.760755 0.000000 7.100882 4.482881 5.616514 7.967757 6.412580 3.254949 2.758408 2.767787 2.148557 2.573039 3.778932 2.145754 2.592055 3.784145 1.099299 2.495481 3.059093 2.485896 3.058533 0.000000 7.639944 5.487824 6.517238 8.277742 7.247878 4.381249 3.899900 3.916365 2.533111 4.197586 4.720964 2.542798 4.220142 4.730479 1.518130 2.758695 2.781322 2.771927 2.787182 2.129665 0.000000 8.864842 6.656704 7.701198 9.520117 8.420779 5.482753 4.882078 4.907306 3.598064 4.917102 5.724700 3.618526 4.950102 5.747603 2.537097 3.517744 4.037940 3.550170 4.053071 2.574185 1.401074 0.000000 7.651353 5.873774 6.787268 8.127924 7.458641 4.939486 4.577396 4.586397 3.134803 5.133816 5.230770 3.135447 5.147617 5.228834 2.544115 3.414740 2.855548 3.416422 2.851353 3.421404 1.403133 2.407034 0.000000 9.928701 7.907554 8.906403 10.484238 9.588973 6.769728 6.160268 6.185574 4.770704 6.259366 6.931724 4.791095 6.291722 6.954484 3.827315 4.592519 5.020498 4.626470 5.035416 3.969911 2.435679 1.397127 2.785843 0.000000 9.106891 6.732772 7.808915 9.850590 8.543089 5.513391 4.870282 4.899645 3.819384 4.661804 5.761978 3.843710 4.701037 5.792646 2.731256 3.673667 4.502849 3.712032 4.521675 2.304761 2.153732 1.087737 3.394310 2.153916 0.000000 8.857135 7.257334 8.125067 9.233026 8.751860 6.334881 5.919763 5.931509 4.429670 6.430148 6.527577 4.434496 6.446698 6.528990 3.830330 4.513206 4.126059 4.522135 4.125429 4.564978 2.435335 2.784911 1.395413 2.413243 3.872639 0.000000 6.869328 5.278869 6.114209 7.293639 6.763775 4.509120 4.315391 4.312219 3.009268 5.066713 4.857861 2.994207 5.068451 4.838732 2.746742 3.501617 2.399845 3.481535 2.376270 3.795161 2.158326 3.395563 1.087479 3.873284 4.296869 2.149781 0.000000 9.929450 8.172876 9.097691 10.358766 9.740739 7.137505 6.605366 6.624419 5.114457 6.917181 7.283593 5.127742 6.941934 7.296133 4.337887 5.014729 5.061583 5.037380 5.069422 4.787887 2.819764 2.420481 2.421118 1.396115 3.403415 1.398011 3.402432 0.000000 10.877998 8.808266 9.819176 11.453192 10.499163 7.636567 6.979342 7.008022 5.653618 6.949624 7.762098 5.677321 6.986086 7.790773 4.690267 5.378707 6.002741 5.418440 6.020795 4.635246 3.415491 2.153874 3.873067 1.087257 2.474086 3.401759 4.960521 2.158148 0.000000 9.080334 7.747466 8.526884 9.338003 9.103598 6.940769 6.599152 6.605966 5.136219 7.223758 7.111285 5.135722 7.234933 7.105055 4.695707 5.258802 4.631876 5.259835 4.625170 5.527621 3.415654 3.871868 2.152525 3.400679 4.959602 1.086983 2.469087 2.158794 4.303944 0.000000 10.878230 9.229228 10.126221 11.246681 10.744539 8.211385 7.670344 7.689550 6.165620 7.984239 8.316107 6.178986 8.009077 8.328779 5.424796 6.013095 6.062998 6.036286 6.070640 5.853133 3.906674 3.407030 3.406956 2.158975 4.302163 2.160232 4.299669 1.086910 2.490940 2.490714 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1145,1.4375,.064;2.8674,-1.3905,-.6383;4.122,-.3331,.0042;5.4819,2.5419,-.143;4.8519,.299,.3797;1.7496,-1.4332,-.1309;.6539,-2.3001,-.7097;1.3677,-.6263,1.089;-.6436,-1.5002,-.9301;.4575,-3.0994,.0201;1.01,-2.7644,-1.6337;.0544,.154,.8486;1.2142,-1.3362,1.9149;2.1859,.0429,1.3676;-1.0827,-.7669,.3545;-1.4347,-2.177,-1.2709;-.4858,-.7689,-1.7325;-.2413,.6514,1.7787;.2301,.9471,.1082;-1.2492,-1.5268,1.1312;-2.3857,-.0143,.1533;-3.528,-.3541,.89;-2.4803,1.0354,-.773;-4.7313,.3327,.7102;-3.474,-1.1654,1.6124;-3.679,1.7259,-.9557;-1.6059,1.3194,-1.3538;-4.8109,1.3769,-.2131;-5.6045,.0514,1.2938;-3.7292,2.5374,-1.6772;-5.7452,1.914,-.3541; 0.9832687 0.1964979 0.1764559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5327,2.4662,-1.2229;-3.386,-.479,.638;-4.2864,.6333,-.4072;-4.4017,3.6057,-1.5065;-4.7879,1.2999,-1.0199;-2.2977,-.9232,.2808;-1.4539,-1.7797,1.197;-1.6991,-.6442,-1.0796;-.0156,-1.2321,1.3021;-1.4202,-2.7887,.7604;-1.937,-1.8474,2.1759;-.2565,-.1071,-.9477;-1.6756,-1.5984,-1.626;-2.337,.0465,-1.6375;.6246,-1.0396,-.0891;.5898,-1.9161,1.9069;-.0333,-.2706,1.8308;.1773,.0084,-1.947;-.2831,.8927,-.4939;.6431,-2.021,-.5842;2.0559,-.5434,.0131;3.1168,-1.3228,-.4667;2.3537,.6999,.5928;4.4379,-.8779,-.3725;2.9052,-2.2895,-.9188;3.6714,1.1493,.6887;1.5475,1.3227,.973;4.72,.361,.2059;5.2447,-1.5003,-.7515;3.8799,2.1157,1.141;5.7467,.7101,.2805; 0.000000 3.667669 0.000000 2.021244 1.772083 0.000000 1.181558 4.723881 3.171242 0.000000 1.210967 2.806835 1.035022 2.387974 0.000000 4.329401 1.228538 2.617370 5.303902 3.582551 0.000000 5.775966 2.395246 4.051981 6.708208 5.051093 1.511625 0.000000 4.210070 2.413137 2.962840 5.054512 3.650221 1.512194 2.555761 0.000000 6.360536 3.516766 4.963917 7.108404 5.880204 2.519212 1.542601 2.975191 0.000000 6.421423 3.035491 4.613925 7.410534 5.588148 2.116673 1.099949 2.839344 2.165501 0.000000 6.074264 2.517432 4.283229 7.026468 5.314738 2.139114 1.093686 3.478812 2.198541 1.776701 0.000000 4.998332 3.528016 4.132835 5.592791 4.745345 2.518304 2.971734 1.544957 2.526931 3.385697 3.950909 0.000000 4.984642 3.050335 3.644511 5.876100 4.295845 2.116335 2.837451 1.099840 3.385763 2.678942 3.818973 2.167475 0.000000 3.293608 2.560175 2.378686 4.116757 2.821250 2.149759 3.485501 1.093299 3.957812 3.824729 4.276512 2.197178 1.772978 0.000000 6.338264 4.114360 5.197822 6.989349 5.969463 2.947921 2.553797 2.556690 1.543481 2.821716 3.513414 1.543754 2.822255 3.513944 0.000000 7.432322 4.413869 5.969183 8.188754 6.915761 3.459447 2.167793 3.971812 1.095524 2.473058 2.541921 3.483905 4.208813 4.997997 2.180228 0.000000 6.087678 3.564700 4.890244 6.726529 5.761869 2.820660 2.167329 3.374118 1.097387 3.067610 2.495879 2.792293 4.050902 4.175682 2.170291 1.761124 0.000000 5.361844 4.429156 4.763014 5.839651 5.213536 3.457857 3.967725 2.167790 3.483185 4.207843 4.991232 1.095461 2.473549 2.533570 2.179483 4.327379 3.793922 0.000000 4.589823 3.576435 4.012615 5.034717 4.553634 2.820670 3.372153 2.170298 2.794936 4.052027 4.167861 1.098320 3.070269 2.498431 2.172915 3.796683 2.611469 1.762235 0.000000 6.879855 4.483956 5.601525 7.613194 6.380805 3.256099 2.761957 2.761695 2.148109 2.579642 3.782168 2.145858 2.576935 3.776938 1.099355 2.493829 3.058350 2.488569 3.058738 0.000000 7.348158 5.478119 6.464239 7.824624 7.162599 4.378404 3.905034 3.912074 2.535204 4.205198 4.724546 2.541861 4.210031 4.729699 1.518407 2.760511 2.782662 2.770498 2.791139 2.129847 0.000000 8.569907 6.649746 7.657482 9.049799 8.346783 5.480463 4.885487 4.901900 3.598464 4.923295 5.727006 3.617815 4.938310 5.743629 2.536518 3.517336 4.038386 3.550201 4.058154 2.572966 1.401141 0.000000 7.337545 5.859740 6.715313 7.647639 7.345974 4.936356 4.583827 4.585688 3.138374 5.142065 5.234955 3.136520 5.142048 5.234827 2.545728 3.417831 2.858719 3.415431 2.858473 3.422644 1.403664 2.407505 0.000000 9.611307 7.898967 8.854237 9.976270 9.501395 6.767358 6.163589 6.181957 4.771105 6.265123 6.933434 4.791891 6.282114 6.953635 3.827231 4.591441 5.021398 4.627819 5.043537 3.968814 2.436012 1.397182 2.786521 0.000000 8.833556 6.729142 7.779697 9.406875 8.489879 5.511486 4.872216 4.892056 3.818616 4.666696 5.763578 3.841908 4.686315 5.783942 2.729820 3.672213 4.502318 3.712015 4.524640 2.302389 2.153775 1.087934 3.394897 2.154104 0.000000 8.526136 7.242986 8.049405 8.719322 8.631377 6.331801 5.925050 5.931702 4.431863 6.437193 6.530359 4.436734 6.441884 6.536589 3.831361 4.514098 4.128572 4.522880 4.135460 4.565225 2.435383 2.784599 1.395488 2.413118 3.872524 0.000000 6.564918 5.262849 6.034396 6.837587 6.641441 4.506491 4.322399 4.315296 3.013019 5.075010 4.861845 2.997975 5.067134 4.850965 2.749579 3.504110 2.402722 3.482931 2.384865 3.797737 2.159160 3.396204 1.087431 3.873915 4.297692 2.149850 0.000000 9.596168 8.160941 9.031376 9.831876 9.632480 7.134707 6.609321 6.623294 5.115323 6.923242 7.285188 5.129920 6.935386 7.300558 4.338408 5.013787 5.062957 5.039372 5.079741 4.787434 2.820022 2.420384 2.421566 1.396092 3.403516 1.397927 3.402718 0.000000 10.561868 8.801331 9.773050 10.940470 10.419508 7.634592 6.981858 7.004029 5.653358 6.954622 7.763128 5.678279 6.976015 7.788403 4.690053 5.376652 6.003135 5.420665 6.029058 4.633938 3.415933 2.154211 3.873723 1.087233 2.474665 3.401494 4.961132 2.157912 0.000000 8.745395 7.731646 8.442844 8.821176 8.970191 6.938086 6.605021 6.608502 5.138901 7.231085 7.114245 5.139352 7.232829 7.116870 4.697426 5.259886 4.634959 5.261608 4.636653 5.528528 3.416010 3.871724 2.152697 3.400493 4.959655 1.087147 2.469233 2.158487 4.303468 0.000000 10.536107 9.216721 10.056884 10.703581 10.630881 8.208531 7.673833 7.689163 6.166030 7.989763 8.316932 6.181800 8.003400 8.334516 5.425321 6.011291 6.064066 6.039176 6.082032 5.852593 3.906936 3.406996 3.407290 2.158986 4.302341 2.160161 4.299762 1.086914 2.490647 2.490149 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8517,1.5708,.051;2.9063,-1.4602,-.6422;4.1337,-.3144,-.0757;4.9967,2.7371,-.0698;4.8308,.3768,.2523;1.7968,-1.4925,-.1156;.6929,-2.3755,-.651;1.4292,-.6516,1.0863;-.6003,-1.5681,-.8869;.4973,-3.1485,.1067;1.0361,-2.8712,-1.5635;.1266,.1384,.8291;1.2676,-1.341,1.9279;2.2575,.0115,1.3497;-1.023,-.7865,.3752;-1.401,-2.2481,-1.1978;-.4409,-.8649,-1.7141;-.1565,.6729,1.7425;.3113,.899,.0586;-1.1913,-1.5188,1.1777;-2.3199,-.0269,.1595;-3.4594,-.3325,.9153;-2.4132,.9922,-.8013;-4.6591,.3567,.7208;-3.406,-1.1198,1.6643;-3.6088,1.6842,-.999;-1.5425,1.2473,-1.4007;-4.738,1.3686,-.2377;-5.5303,.1017,1.3191;-3.6592,2.4704,-1.7482;-5.6697,1.9068,-.3914; 0.9266742 0.2085581 0.1838664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2328,2.4964,-1.1779;-3.4107,-.5293,.6439;-4.2506,.6484,-.3852;-3.9176,3.6024,-1.4482;-4.6666,1.3816,-.9857;-2.3246,-.9768,.2836;-1.4721,-1.8214,1.2026;-1.731,-.7084,-1.0814;-.0409,-1.2497,1.303;-1.4247,-2.8324,.7724;-1.9526,-1.8886,2.1828;-.2977,-.1468,-.9572;-1.6924,-1.6704,-1.613;-2.3796,-.0367,-1.6497;.5985,-1.0553,-.0887;.5753,-1.9205,1.9118;-.0749,-.2855,1.8265;.1341,-.0342,-1.9577;-.3414,.8566,-.5147;.6362,-2.0408,-.5746;2.0205,-.5298,.0086;3.0958,-1.2903,-.4697;2.295,.7237,.5784;4.4078,-.8173,-.3843;2.9031,-2.2641,-.9148;3.6035,1.2006,.6657;1.4795,1.3351,.9566;4.6665,.4313,.1841;5.2259,-1.4251,-.7627;3.7932,2.1747,1.1098;5.6858,.8026,.2517; 0.000000 3.626200 0.000000 2.010869 1.775196 0.000000 1.181479 4.658859 3.157084 0.000000 1.211512 2.807895 1.035016 2.388952 0.000000 4.223733 1.228714 2.607274 5.148373 3.557815 0.000000 5.650774 2.395791 4.042369 6.513435 5.025189 1.511520 0.000000 4.066792 2.414535 2.945119 4.847545 3.604852 1.512433 2.553908 0.000000 6.144928 3.508428 4.916716 6.792706 5.793017 2.515737 1.544441 2.972364 0.000000 6.331305 3.043905 4.630549 7.249352 5.599924 2.119503 1.099820 2.835817 2.168296 0.000000 5.976720 2.518324 4.279180 6.869955 5.300852 2.139321 1.093640 3.478017 2.199226 1.777303 0.000000 4.745557 3.521451 4.072428 5.234624 4.628624 2.517254 2.974616 1.544372 2.528068 3.387335 3.953719 0.000000 4.899512 3.057527 3.664545 5.725510 4.307491 2.116121 2.828291 1.099836 3.377556 2.666864 3.810964 2.167118 0.000000 3.173875 2.562436 2.359824 3.955919 2.771806 2.150367 3.484822 1.093039 3.957168 3.820230 4.277748 2.196769 1.772730 0.000000 6.094474 4.109419 5.148217 6.628552 5.870658 2.947750 2.557728 2.555858 1.543917 2.827172 3.515980 1.543659 2.819575 3.513287 0.000000 7.223055 4.408069 5.929923 7.872594 6.839327 3.456985 2.168993 3.968265 1.095544 2.475802 2.542537 3.484141 4.198695 4.996361 2.179701 0.000000 5.835593 3.547695 4.816688 6.372309 5.636666 2.814227 2.168092 3.373097 1.097677 3.069243 2.494521 2.796143 4.045387 4.178244 2.171264 1.761589 0.000000 5.107047 4.424825 4.707876 5.468135 5.098647 3.457871 3.970088 2.168219 3.484309 4.208713 4.993636 1.095465 2.476310 2.532524 2.179761 4.327296 3.798319 0.000000 4.274597 3.561431 3.916865 4.604374 4.382361 2.816278 3.376271 2.168234 2.798359 4.054482 4.172309 1.097512 3.068720 2.498071 2.172588 3.800022 2.618561 1.761142 0.000000 6.682662 4.488574 5.581113 7.303882 6.324741 3.261160 2.766203 2.763360 2.147085 2.586182 3.785272 2.146137 2.576443 3.777241 1.099412 2.490025 3.058169 2.488313 3.058458 0.000000 7.047660 5.468246 6.392925 7.379565 7.025628 4.376656 3.910544 3.910736 2.538357 4.213641 4.728501 2.540405 4.209065 4.727986 1.519121 2.764934 2.784805 2.769539 2.788240 2.130623 0.000000 8.279419 6.644830 7.598322 8.607146 8.225565 5.481429 4.893323 4.900068 3.603227 4.935131 5.734087 3.613997 4.937413 5.739639 2.537071 3.524455 4.041726 3.544464 4.052781 2.573636 1.401221 0.000000 6.988557 5.842067 6.616564 7.140761 7.165442 4.931450 4.588946 4.584192 3.142590 5.149738 5.238320 3.136628 5.141364 5.233994 2.547187 3.424491 2.862268 3.416977 2.857139 3.423974 1.404017 2.407495 0.000000 9.288189 7.891079 8.781537 9.485627 9.356363 6.767294 6.172512 6.179222 4.777549 6.278241 6.942031 4.787444 6.280905 6.948324 3.828138 4.601870 5.026400 4.620948 5.037197 3.969618 2.436425 1.397294 2.786610 0.000000 8.582135 6.730786 7.741986 9.012347 8.402197 5.515622 4.880801 4.891121 3.822996 4.679653 5.771817 3.837965 4.685971 5.779987 2.730349 3.677857 4.505389 3.705063 4.519454 2.303091 2.154008 1.087950 3.395117 2.153850 0.000000 8.153942 7.224468 7.943323 8.173394 8.435362 6.326899 5.931536 5.929106 4.437586 6.446692 6.535670 4.435044 6.440689 6.533769 3.832591 4.523762 4.133591 4.521510 4.132107 4.566215 2.435602 2.784213 1.395460 2.412737 3.872152 0.000000 6.207714 5.242901 5.925008 6.328707 6.445889 4.502067 4.328487 4.317013 3.018707 5.082936 4.865648 3.002905 5.069205 4.854605 2.753694 3.511217 2.408115 3.489701 2.389447 3.801618 2.160788 3.396950 1.087123 3.873670 4.299208 2.148058 0.000000 9.236762 8.147112 8.937854 9.295517 9.454015 7.132150 6.617736 6.620311 5.122231 6.935425 7.293041 5.126441 6.934131 7.295842 4.339692 5.025310 5.068698 5.034529 5.074256 4.788515 2.820589 2.420435 2.421748 1.396029 3.403330 1.397758 3.401527 0.000000 10.247858 8.796170 9.708037 10.457029 10.285413 7.635827 6.991670 7.001021 5.660186 6.969032 7.773139 5.672964 6.974677 7.781929 4.690840 5.387664 6.008444 5.411950 6.021833 4.634612 3.416333 2.154422 3.873801 1.087221 2.474399 3.401067 4.960880 2.157716 0.000000 8.351919 7.708790 8.322679 8.248501 8.751495 6.931223 6.610688 6.605352 5.144353 7.239595 7.118691 5.137901 7.231220 7.113980 4.698483 5.269642 4.639860 5.260954 4.633734 5.529414 3.416053 3.871385 2.152298 3.400284 4.959331 1.087197 2.466111 2.158479 4.303235 0.000000 10.163263 9.201860 9.957944 10.146586 10.442158 8.205676 7.682785 7.685652 6.173508 8.002693 8.325628 6.177817 8.001899 8.328882 5.426615 6.023988 6.070345 6.033468 6.075950 5.853690 3.907512 3.407167 3.407390 2.159096 4.302220 2.160012 4.298046 1.086924 2.490631 2.490161 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5669,1.706,.0484;2.9679,-1.4761,-.635;4.1307,-.2524,-.0856;4.5095,2.8817,-.0533;4.7463,.5205,.2223;1.8589,-1.5316,-.1088;.762,-2.4105,-.6647;1.4797,-.7193,1.1093;-.5286,-1.5953,-.8993;.5597,-3.1957,.0783;1.1122,-2.8902,-1.583;.1825,.0795,.8558;1.3065,-1.4292,1.9314;2.3061,-.0653,1.3992;-.9644,-.8325,.3703;-1.3275,-2.2686,-1.2287;-.3587,-.8798,-1.7143;-.1091,.5967,1.7764;.3783,.8546,.1039;-1.1463,-1.5787,1.1569;-2.2549,-.0609,.1536;-3.4032,-.37,.8946;-2.3326,.9756,-.7903;-4.5958,.3323,.7027;-3.3627,-1.1699,1.6309;-3.5212,1.6802,-.9854;-1.4564,1.2371,-1.3784;-4.659,1.3612,-.2388;-5.4738,.0748,1.2899;-3.5587,2.48,-1.7209;-5.5849,1.91,-.3902; 0.8825279 0.2220418 0.1922357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8351,2.3812,-1.1931;-3.4165,-.4942,.5588;-4.3577,.5332,-.5366;-4.8926,3.5555,-1.3138;-4.8669,1.1707,-1.1767;-2.2867,-.8685,.2496;-1.4507,-1.6914,1.2018;-1.6529,-.5707,-1.0921;-.0103,-1.1525,1.3135;-1.4211,-2.7139,.7958;-1.9501,-1.7308,2.1741;-.2016,-.0652,-.9517;-1.6464,-1.5214,-1.6469;-2.2735,.1346,-1.6516;.6496,-1.0066,-.074;.5792,-1.8261,1.9451;-.0284,-.1757,1.8153;.2431,.0332,-1.9481;-.2125,.9377,-.5071;.6403,-1.9979,-.5489;2.0954,-.5524,.0256;3.1303,-1.3543,-.4752;2.4348,.6721,.6238;4.465,-.9503,-.3827;2.8877,-2.3064,-.9424;3.7662,1.0799,.7187;1.6515,1.3135,1.0203;4.7881,.2693,.2154;5.2505,-1.5897,-.7782;4.0064,2.0315,1.1868;5.8252,.5858,.2905; 0.000000 3.653669 0.000000 2.018442 1.772337 0.000000 1.181886 4.699505 3.166170 0.000000 1.211072 2.808453 1.037044 2.388916 0.000000 4.374523 1.229715 2.621468 5.367219 3.584749 0.000000 5.811645 2.389763 4.052310 6.760499 5.051641 1.510821 0.000000 4.341693 2.416886 2.973773 5.250762 3.656472 1.513395 2.560943 0.000000 6.484493 3.550371 5.016421 7.273577 5.931720 2.528722 1.541965 2.970375 0.000000 6.447549 2.994135 4.576293 7.470400 5.554675 2.110188 1.100549 2.865462 2.167051 0.000000 6.047336 2.507788 4.274384 6.983507 5.306110 2.135591 1.093800 3.478818 2.199560 1.773692 0.000000 5.245261 3.577846 4.219488 5.936896 4.831554 2.536899 2.973531 1.543203 2.519824 3.399402 3.949942 0.000000 5.059999 3.008826 3.578429 6.035180 4.223742 2.105380 2.860412 1.100758 3.402434 2.727521 3.838752 2.165929 0.000000 3.437874 2.566549 2.397061 4.321617 2.832793 2.149589 3.486074 1.093479 3.945942 3.850956 4.268527 2.196125 1.770721 0.000000 6.542976 4.146744 5.259051 7.284582 6.032251 2.957211 2.551003 2.554898 1.543305 2.821124 3.512377 1.542975 2.830240 3.512183 0.000000 7.540857 4.434128 6.008193 8.338057 6.956082 3.464827 2.165919 3.972733 1.095556 2.471837 2.541426 3.478734 4.236562 4.991863 2.180249 0.000000 6.220348 3.627594 4.977658 6.882879 5.846073 2.833944 2.167137 3.353740 1.098278 3.069356 2.498010 2.774559 4.051575 4.142014 2.172416 1.763472 0.000000 5.645442 4.467096 4.838386 6.259752 5.291642 3.470240 3.970489 2.166139 3.479649 4.224290 4.991456 1.095601 2.465281 2.536084 2.181409 4.327493 3.778964 0.000000 4.891051 3.667655 4.165013 5.422811 4.708126 2.852561 3.371249 2.166120 2.779261 4.061036 4.162834 1.097115 3.066313 2.490548 2.170480 3.778745 2.582072 1.761343 0.000000 7.040694 4.466059 5.602404 7.876448 6.384660 3.237330 2.744317 2.755108 2.146257 2.563231 3.767822 2.146184 2.581030 3.775431 1.099214 2.500670 3.058893 2.498152 3.057252 0.000000 7.623854 5.537947 6.567938 8.215925 7.272498 4.399196 3.905871 3.911420 2.540250 4.198919 4.729833 2.543325 4.211578 4.729993 1.518821 2.757904 2.802782 2.769387 2.798349 2.129983 0.000000 8.826983 6.683448 7.722445 9.443269 8.415627 5.486736 4.889889 4.885989 3.619791 4.917154 5.741994 3.604120 4.921126 5.727284 2.536876 3.547994 4.075787 3.525666 4.053174 2.572843 1.401623 0.000000 7.685931 5.966757 6.892356 8.109214 7.536995 4.980572 4.584478 4.604128 3.127850 5.134424 5.234998 3.158533 5.159836 5.256921 2.547995 3.380906 2.864594 3.439004 2.890993 3.424101 1.404467 2.407805 0.000000 9.911919 7.950573 8.947865 10.427505 9.602785 6.781674 6.168884 6.170515 4.790183 6.256569 6.949807 4.783673 6.266847 6.942235 3.828313 4.613587 5.061748 4.608895 5.045661 3.969027 2.437145 1.397579 2.786869 0.000000 9.037524 6.729020 7.792525 9.748433 8.501690 5.501083 4.878237 4.863277 3.849467 4.663963 5.783410 3.816552 4.655150 5.753198 2.729956 3.727903 4.543969 3.671332 4.508275 2.302296 2.154280 1.087960 3.395488 2.154103 0.000000 8.906759 7.354875 8.238503 9.232256 8.839241 6.376023 5.927006 5.947243 4.427102 6.426999 6.534106 4.454738 6.454386 6.556729 3.833470 4.483992 4.144636 4.540923 4.165691 4.566274 2.436462 2.784757 1.395659 2.413073 3.872704 0.000000 6.936500 5.400507 6.256515 7.300683 6.880247 4.567800 4.322754 4.351037 2.988135 5.070622 4.855012 3.037060 5.101681 4.892379 2.754026 3.444240 2.381601 3.526296 2.439032 3.801410 2.160653 3.397111 1.087311 3.874126 4.299314 2.148829 0.000000 9.952331 8.247128 9.180448 10.336971 9.796418 7.165718 6.613559 6.625764 5.123593 6.912972 7.296545 5.135216 6.933776 7.305508 4.340393 5.009695 5.094665 5.039205 5.096525 4.788333 2.821607 2.420979 2.422133 1.396231 3.403828 1.398052 3.402382 0.000000 10.847084 8.837655 9.842926 11.386077 10.494829 7.641029 6.988330 6.985238 5.678201 6.946286 7.783608 5.663851 6.951751 7.768365 4.690918 5.412321 6.049130 5.392287 6.025437 4.633895 3.417084 2.154691 3.874206 1.087367 2.474576 3.401569 4.961480 2.158021 0.000000 9.162882 7.865929 8.670298 9.368475 9.223016 6.992241 6.606061 6.632664 5.127159 7.220028 7.114063 5.164936 7.253088 7.147942 4.699824 5.215572 4.641817 5.289978 4.676015 5.529860 3.417148 3.872093 2.152858 3.400657 4.960048 1.087359 2.467534 2.158671 4.303728 0.000000 10.911756 9.308465 10.216625 11.236748 10.808208 8.241339 7.678237 7.692264 6.174264 7.978225 8.328910 6.187815 8.001195 8.340599 5.427377 6.006355 6.096707 6.039622 6.100348 5.853502 3.908595 3.407780 3.407844 2.159398 4.302783 2.160346 4.299089 1.086990 2.491043 2.490272 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0979,1.4326,.0712;2.9184,-1.4247,-.5884;4.172,-.361,.0736;5.4141,2.5384,-.2007;4.8726,.3045,.45;1.7774,-1.4083,-.1301;.6853,-2.2642,-.7278;1.3759,-.5701,1.0643;-.6129,-1.4633,-.9532;.4875,-3.0739,-.0093;1.0523,-2.7186,-1.6526;.0568,.1937,.8232;1.2324,-1.2732,1.899;2.1899,.1067,1.3381;-1.0665,-.7447,.3351;-1.3982,-2.1405,-1.3066;-.4467,-.7226,-1.7469;-.2419,.697,1.7494;.228,.9779,.0753;-1.2123,-1.5136,1.1071;-2.3865,-.0168,.1491;-3.5035,-.3575,.9243;-2.5263,1.0065,-.8026;-4.7252,.3003,.757;-3.4153,-1.1475,1.6671;-3.7443,1.6662,-.9736;-1.6755,1.2907,-1.4172;-4.8502,1.3152,-.1936;-5.5779,.018,1.37;-3.8304,2.4549,-1.7171;-5.7994,1.8277,-.3274; 0.9992460 0.1957969 0.1767299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5683,2.4527,-1.1943;-3.4081,-.5055,.6058;-4.3063,.5917,-.4609;-4.4612,3.6122,-1.3951;-4.7846,1.2661,-1.0847;-2.3016,-.9209,.2686;-1.4572,-1.7575,1.2021;-1.6895,-.6383,-1.0858;-.0208,-1.2042,1.3078;-1.4195,-2.7733,.7814;-1.9464,-1.8128,2.1788;-.2468,-.1042,-.9529;-1.6665,-1.5947,-1.6293;-2.3248,.0503,-1.6492;.6275,-1.0317,-.0824;.5821,-1.8781,1.9262;-.0449,-.2345,1.8219;.1911,.0033,-1.9513;-.2741,.8982,-.5067;.6409,-2.0192,-.5653;2.062,-.543,.0165;3.1169,-1.3264,-.4703;2.3694,.6968,.5995;4.441,-.8893,-.3794;2.8985,-2.2901,-.9255;3.6901,1.138,.6925;1.5691,1.3237,.9854;4.7326,.3457,.2029;5.243,-1.5147,-.764;3.9058,2.1014,1.1479;5.7615,.6885,.2757; 0.000000 3.652030 0.000000 2.017426 1.774354 0.000000 1.181636 4.697661 3.165512 0.000000 1.211126 2.809095 1.035739 2.388559 0.000000 4.319694 1.229076 2.615155 5.289746 3.574914 0.000000 5.757373 2.393529 4.049847 6.678542 5.044098 1.511326 0.000000 4.225397 2.415072 2.958188 5.083824 3.634068 1.512930 2.557512 0.000000 6.349302 3.529179 4.971839 7.086661 5.875414 2.522348 1.542977 2.972219 0.000000 6.413305 3.021370 4.604395 7.400328 5.578864 2.114833 1.100164 2.849153 2.166955 0.000000 6.037130 2.513980 4.280042 6.966192 5.309012 2.137821 1.093720 3.478904 2.199336 1.775623 0.000000 5.027122 3.547424 4.147976 5.636403 4.742020 2.526101 2.973599 1.544090 2.524216 3.392187 3.951599 0.000000 4.999127 3.035619 3.621274 5.914153 4.266517 2.111728 2.843779 1.100244 3.389306 2.694778 3.824566 2.166630 0.000000 3.318442 2.562723 2.373080 4.161276 2.801346 2.149901 3.485809 1.093286 3.953003 3.834153 4.274122 2.196970 1.771927 0.000000 6.354019 4.127515 5.207731 7.013100 5.964460 2.952097 2.553987 2.555333 1.543619 2.823036 3.513981 1.543423 2.823452 3.513009 0.000000 7.417635 4.421533 5.974556 8.161525 6.910427 3.461189 2.167499 3.971117 1.095528 2.473557 2.541963 3.481838 4.216461 4.995306 2.180217 0.000000 6.064687 3.586648 4.904475 6.682095 5.758953 2.824328 2.167624 3.364936 1.097837 3.068887 2.496871 2.785228 4.048561 4.162711 2.171242 1.762270 0.000000 5.406002 4.444281 4.774279 5.914207 5.206057 3.463482 3.970045 2.167337 3.482050 4.215597 4.992459 1.095515 2.471364 2.534352 2.180423 4.327591 3.788100 0.000000 4.618395 3.609703 4.044075 5.068224 4.562223 2.832152 3.372321 2.167839 2.788670 4.056029 4.166306 1.097615 3.068106 2.495879 2.171941 3.789522 2.599655 1.761863 0.000000 6.894183 4.478507 5.594826 7.644157 6.363877 3.249582 2.755773 2.758343 2.147219 2.574361 3.777098 2.145994 2.576099 3.775315 1.099333 2.496215 3.058504 2.492763 3.058104 0.000000 7.375727 5.501868 6.486163 7.861961 7.166670 4.387160 3.907117 3.911238 2.538196 4.204764 4.728100 2.542202 4.209068 4.729729 1.518709 2.760350 2.791685 2.769673 2.794305 2.130101 0.000000 8.594733 6.663936 7.667035 9.092520 8.338638 5.483687 4.889357 4.894289 3.608573 4.923332 5.735110 3.611284 4.929123 5.735626 2.536682 3.531704 4.055090 3.538663 4.055804 2.572894 1.401334 0.000000 7.377870 5.901276 6.760204 7.689942 7.371586 4.954247 4.585813 4.593190 3.134995 5.141044 5.236237 3.145833 5.148475 5.244996 2.546974 3.403612 2.861840 3.425332 2.872710 3.423644 1.404087 2.407681 0.000000 9.643729 7.920033 8.872173 10.027213 9.500275 6.773765 6.168035 6.176184 4.780544 6.264394 6.942376 4.787584 6.273869 6.947749 3.827761 4.602710 5.039650 4.618392 5.044190 3.968933 2.436508 1.397357 2.786713 0.000000 8.849929 6.730793 7.773687 9.445879 8.467752 5.508361 4.876807 4.878965 3.832675 4.668206 5.773886 3.830419 4.671019 5.769274 2.729885 3.697015 4.520836 3.693568 4.517384 2.302209 2.154045 1.087965 3.395256 2.154059 0.000000 8.572629 7.286494 8.097590 8.770605 8.659972 6.349716 5.927763 5.937786 4.431110 6.435349 6.533471 4.444047 6.445986 6.545611 3.832434 4.503138 4.136322 4.529925 4.148548 4.565897 2.435813 2.784572 1.395536 2.413005 3.872526 0.000000 6.610137 5.316265 6.094920 6.875232 6.682681 4.531473 4.324260 4.331017 3.003603 5.075294 4.860087 3.015558 5.081575 4.870829 2.752221 3.480043 2.394257 3.502399 2.409342 3.800155 2.160105 3.396764 1.087343 3.874009 4.298701 2.149165 0.000000 9.638389 8.194964 9.066541 9.886837 9.647877 7.147579 6.613270 6.623576 5.120255 6.921723 7.291892 5.131517 6.933222 7.302295 4.339393 5.014088 5.077570 5.038149 5.086816 4.787962 2.820709 2.420611 2.421833 1.396117 3.403597 1.397928 3.402411 0.000000 10.591843 8.816797 9.783502 10.993399 10.410940 7.638010 6.986940 6.995037 5.665318 6.954165 7.774049 5.671213 6.963869 7.778394 4.690488 5.393778 6.023904 5.406981 6.027148 4.633912 3.416458 2.154466 3.873971 1.087287 2.474613 3.401406 4.961283 2.157879 0.000000 8.798859 7.783486 8.503280 8.874456 9.011379 6.959798 6.607237 6.618341 5.135162 7.228776 7.115574 5.149980 7.240425 7.130960 4.698637 5.242950 4.638741 5.273176 4.653703 5.529367 3.416462 3.871806 2.152679 3.400493 4.959767 1.087257 2.468048 2.158534 4.303473 0.000000 10.581980 9.252874 10.095139 10.763046 10.649125 8.222106 7.677928 7.689654 6.171024 7.987831 8.324016 6.183627 8.001002 8.336649 5.426333 6.011398 6.079157 6.038069 6.089697 5.853125 3.907652 3.407321 3.407519 2.159154 4.302483 2.160181 4.299208 1.086943 2.490748 2.490142 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8739,1.5556,.0599;2.9279,-1.4596,-.6179;4.1487,-.3258,-.0075;5.0345,2.7108,-.1297;4.8238,.3784,.3404;1.8036,-1.4776,-.1216;.7044,-2.3424,-.6945;1.4189,-.6503,1.0852;-.5873,-1.5302,-.9235;.5023,-3.1369,.0392;1.0593,-2.8135,-1.6155;.114,.1372,.8371;1.2572,-1.355,1.9145;2.2428,.0114,1.3656;-1.0262,-.7845,.3549;-1.3829,-2.2031,-1.2619;-.4186,-.8042,-1.7295;-.1777,.6511,1.7596;.3003,.9138,.0842;-1.1918,-1.5392,1.1369;-2.3288,-.0301,.1534;-3.4632,-.3521,.9105;-2.4333,1.0004,-.7945;-4.6684,.3315,.7296;-3.4017,-1.1478,1.6499;-3.6346,1.6863,-.9787;-1.5678,1.2695,-1.3951;-4.7584,1.3541,-.2166;-5.5354,.0638,1.3287;-3.6936,2.481,-1.7184;-5.6945,1.8875,-.3602; 0.9372036 0.2069064 0.1831688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4845,2.477,-1.1926;-3.3923,-.4881,.6312;-4.2815,.6302,-.4158;-4.3173,3.6199,-1.4409;-4.7647,1.3099,-1.0292;-2.3029,-.9324,.2766;-1.4607,-1.7854,1.1969;-1.7024,-.6585,-1.0841;-.0225,-1.2339,1.301;-1.4264,-2.7966,.7654;-1.9446,-1.8476,2.1757;-.2607,-.1207,-.956;-1.6797,-1.6157,-1.6254;-2.3402,.029,-1.6462;.6208,-1.0449,-.0893;.5834,-1.9154,1.9083;-.0433,-.2711,1.8276;.1741,-.0122,-1.9557;-.2898,.8823,-.5111;.6449,-2.0296,-.5776;2.0504,-.5412,.0125;3.1156,-1.3196,-.4596;2.3426,.708,.583;4.4349,-.8685,-.3673;2.909,-2.2906,-.9049;3.6584,1.1632,.6772;1.5356,1.333,.957;4.7111,.3758,.2022;5.2449,-1.4903,-.7405;3.862,2.1341,1.122;5.7361,.73,.2755; 0.000000 3.648410 0.000000 2.013709 1.771344 0.000000 1.181497 4.693090 3.160735 0.000000 1.211278 2.805948 1.035218 2.388663 0.000000 4.305996 1.228771 2.614561 5.266015 3.576771 0.000000 5.746359 2.394572 4.048803 6.658466 5.045050 1.511226 0.000000 4.193212 2.413910 2.959537 5.026898 3.640740 1.512308 2.555571 0.000000 6.316512 3.515714 4.955950 7.037260 5.864227 2.518051 1.543791 2.973555 0.000000 6.402856 3.035144 4.614121 7.375424 5.588230 2.117214 1.099983 2.840450 2.167903 0.000000 6.041421 2.515855 4.279821 6.971628 5.309837 2.138355 1.093683 3.478323 2.199092 1.777103 0.000000 4.964324 3.530076 4.125834 5.539234 4.726297 2.519734 2.974263 1.544144 2.527928 3.388634 3.952930 0.000000 4.980377 3.049101 3.643684 5.865353 4.293197 2.114991 2.835885 1.099917 3.384754 2.678583 3.817412 2.167273 0.000000 3.285726 2.561437 2.375630 4.104277 2.810544 2.150105 3.485501 1.093393 3.956397 3.825599 4.276129 2.196202 1.772549 0.000000 6.299629 4.115146 5.190888 6.926197 5.952492 2.948715 2.556433 2.556648 1.543618 2.826692 3.515124 1.543512 2.824578 3.513563 0.000000 7.388642 4.412946 5.962273 8.116247 6.901687 3.458241 2.168245 3.969759 1.095575 2.474260 2.542989 3.483931 4.207003 4.996273 2.179358 0.000000 6.033034 3.562879 4.879283 6.640005 5.740390 2.819344 2.167947 3.373515 1.097619 3.069150 2.494342 2.796117 4.050859 4.175285 2.171254 1.761570 0.000000 5.336732 4.431460 4.757725 5.799080 5.195924 3.459138 3.969312 2.167697 3.483914 4.209396 4.992607 1.095498 2.473306 2.533645 2.179320 4.326673 3.798324 0.000000 4.539035 3.578819 4.000718 4.957783 4.524977 2.822387 3.377021 2.167437 2.798836 4.056507 4.172442 1.097586 3.068152 2.494101 2.172816 3.800365 2.619199 1.761273 0.000000 6.855559 4.487386 5.600925 7.568748 6.373392 3.259349 2.764394 2.765243 2.146576 2.584985 3.784066 2.146486 2.583310 3.780373 1.099380 2.489229 3.057912 2.488178 3.058954 0.000000 7.298368 5.477996 6.453532 7.744289 7.138384 4.378825 3.908781 3.911510 2.537187 4.212121 4.727187 2.540825 4.213238 4.727982 1.519120 2.763107 2.784068 2.770180 2.788706 2.130483 0.000000 8.527186 6.650863 7.649865 8.978276 8.326904 5.481997 4.889099 4.903104 3.599319 4.930698 5.729678 3.617050 4.943896 5.743939 2.537009 3.517675 4.038477 3.549647 4.055598 2.573362 1.401263 0.000000 7.272657 5.858501 6.699421 7.545166 7.312654 4.936165 4.589003 4.583576 3.143333 5.149869 5.239086 3.135687 5.143597 5.230625 2.547411 3.425425 2.863555 3.415579 2.856085 3.424007 1.404074 2.407499 0.000000 9.561846 7.899757 8.844394 9.894389 9.477091 6.768786 6.168042 6.182601 4.773371 6.273339 6.937057 4.791042 6.287287 6.952938 3.828213 4.594335 5.022757 4.627164 5.040715 3.969391 2.436618 1.397328 2.786779 0.000000 8.802106 6.731668 7.776493 9.350995 8.477316 5.514085 4.875138 4.895051 3.817927 4.673505 5.765733 3.841649 4.693794 5.786638 2.729968 3.669210 4.501207 3.711527 4.522707 2.302483 2.153898 1.087970 3.395061 2.153948 0.000000 8.457531 7.241657 8.032498 8.610114 8.595470 6.331641 5.930398 5.929576 4.436756 6.445416 6.534865 4.435679 6.443673 6.532117 3.832790 4.522084 4.133178 4.522634 4.132781 4.566157 2.435684 2.784152 1.395515 2.412807 3.872111 0.000000 6.493929 5.263697 6.018044 6.725784 6.605971 4.508772 4.331229 4.314747 3.022445 5.085647 4.869633 2.999900 5.069754 4.847566 2.754257 3.516214 2.413245 3.485225 2.385505 3.802016 2.160928 3.397000 1.087055 3.873770 4.299215 2.147921 0.000000 9.535195 8.160628 9.017404 9.733239 9.601015 7.135393 6.614502 6.622556 5.119208 6.931870 7.289528 5.129013 6.939010 7.297835 4.339809 5.019844 5.066048 5.038998 5.076897 4.788341 2.820712 2.420395 2.421841 1.396063 3.403370 1.397769 3.401457 0.000000 10.516869 8.802653 9.764905 10.864602 10.397857 7.636426 6.986062 7.005362 5.655005 6.962751 7.766613 5.677445 6.982070 7.788615 4.690857 5.378307 6.003845 5.419808 6.026168 4.634322 3.416512 2.154497 3.873959 1.087210 2.474597 3.401136 4.960969 2.157771 0.000000 8.668318 7.729305 8.422794 8.699271 8.929000 6.937210 6.610575 6.605243 5.144484 7.239272 7.119109 5.138011 7.233353 7.110728 4.698828 5.269404 4.640512 5.261143 4.633817 5.529489 3.416199 3.871341 2.152430 3.400300 4.959307 1.087213 2.466046 2.158403 4.303228 0.000000 10.472262 9.216180 10.041908 10.600390 10.597399 8.209114 7.679196 7.688215 6.170137 7.998660 8.321544 6.180762 8.006948 8.331365 5.426737 6.017865 6.067322 6.038631 6.078979 5.853507 3.907641 3.407144 3.407478 2.159106 4.302303 2.160024 4.297938 1.086929 2.490675 2.490027 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8045,1.5921,.054;2.9211,-1.4545,-.64;4.1349,-.3038,-.0569;4.9086,2.7607,-.0858;4.8145,.4018,.2779;1.8091,-1.4964,-.119;.7104,-2.3741,-.6725;1.4337,-.6749,1.0939;-.5831,-1.5634,-.9023;.5134,-3.16,.0715;1.0591,-2.8533,-1.5917;.1312,.1166,.8463;1.2715,-1.3791,1.9231;2.2595,-.0144,1.3723;-1.0146,-.8005,.3683;-1.3816,-2.24,-1.2263;-.4199,-.8488,-1.7193;-.1578,.6335,1.768;.32,.8918,.0925;-1.1898,-1.5465,1.1567;-2.3095,-.0349,.1563;-3.4549,-.3528,.8983;-2.3953,1.0023,-.7861;-4.6526,.3416,.7087;-3.4079,-1.1536,1.6332;-3.589,1.699,-.9789;-1.522,1.2703,-1.3753;-4.7238,1.371,-.2317;-5.5283,.077,1.2962;-3.6331,2.4992,-1.7135;-5.6538,1.9133,-.3817; 0.9191084 0.2108420 0.1853151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6028,2.4626,-1.1821;-3.395,-.479,.6045;-4.2914,.6067,-.4685;-4.5255,3.627,-1.3654;-4.7827,1.2674,-1.0962;-2.2959,-.912,.2658;-1.4602,-1.7579,1.1988;-1.6834,-.6375,-1.0894;-.0191,-1.2157,1.3061;-1.4306,-2.7736,.7772;-1.9499,-1.8092,2.1754;-.2397,-.1089,-.9536;-1.6639,-1.5942,-1.632;-2.3144,.0543,-1.6542;.6309,-1.039,-.0826;.5795,-1.8973,1.9204;-.0359,-.2491,1.826;.2008,-.0022,-1.9509;-.264,.8934,-.5069;.6464,-2.0255,-.5677;2.0647,-.5481,.0192;3.1225,-1.3345,-.4567;2.3684,.6981,.5904;4.4455,-.894,-.3673;2.907,-2.3034,-.9023;3.6881,1.1428,.6814;1.5667,1.3281,.9678;4.7332,.3477,.2023;5.2496,-1.5218,-.7433;3.9008,2.1116,1.1267;5.7612,.6937,.2731; 0.000000 3.647419 0.000000 2.012603 1.770197 0.000000 1.181264 4.692291 3.159338 0.000000 1.211656 2.805024 1.035362 2.388730 0.000000 4.336607 1.228904 2.612993 5.313608 3.576213 0.000000 5.775577 2.394238 4.048096 6.705839 5.045682 1.511416 0.000000 4.259272 2.413301 2.955510 5.132126 3.637879 1.512371 2.557561 0.000000 6.382041 3.525811 4.972170 7.134085 5.884586 2.521524 1.543418 2.973688 0.000000 6.427992 3.025528 4.600238 7.425380 5.574587 2.115583 1.100099 2.848035 2.167790 0.000000 6.046357 2.515015 4.278912 6.980151 5.309754 2.137991 1.093752 3.478938 2.199045 1.776178 0.000000 5.069630 3.538429 4.142914 5.700366 4.749050 2.521896 2.973438 1.543430 2.525811 3.393300 3.950461 0.000000 5.029651 3.040201 3.619668 5.959938 4.266561 2.113491 2.842841 1.100095 3.388383 2.692532 3.824218 2.166717 0.000000 3.355532 2.560077 2.370621 4.211470 2.806397 2.149569 3.486139 1.093409 3.955278 3.832706 4.274472 2.195830 1.772357 0.000000 6.392287 4.122314 5.204446 7.071431 5.971096 2.950197 2.555619 2.555575 1.543467 2.828043 3.514570 1.543249 2.823950 3.512777 0.000000 7.449137 4.420355 5.975129 8.208186 6.918682 3.460661 2.168025 3.970757 1.095571 2.472947 2.543748 3.482663 4.212378 4.996053 2.179730 0.000000 6.103961 3.581648 4.909815 6.735388 5.776771 2.825083 2.167558 3.371182 1.097601 3.068905 2.493804 2.790572 4.051852 4.170749 2.170589 1.761808 0.000000 5.453536 4.437072 4.769570 5.987643 5.213289 3.460566 3.970119 2.167075 3.482658 4.217207 4.991707 1.095498 2.472510 2.533278 2.179532 4.326819 3.792364 0.000000 4.663015 3.594694 4.037820 5.135193 4.572332 2.825821 3.371836 2.167419 2.791895 4.056661 4.164187 1.097585 3.068192 2.494904 2.171374 3.793472 2.607588 1.761637 0.000000 6.933597 4.483166 5.596480 7.702966 6.371685 3.254520 2.762155 2.761739 2.147059 2.585016 3.783125 2.146538 2.579972 3.777885 1.099401 2.492239 3.057912 2.491133 3.058178 0.000000 7.413708 5.491436 6.478573 7.923339 7.171305 4.382736 3.908929 3.909700 2.538529 4.212453 4.728272 2.539612 4.209894 4.726471 1.518971 2.764144 2.786865 2.766470 2.788801 2.130438 0.000000 8.638500 6.658490 7.663824 9.161505 8.346916 5.482653 4.890840 4.897255 3.604332 4.931961 5.734295 3.612937 4.935378 5.737772 2.536787 3.526160 4.045258 3.541700 4.053873 2.573089 1.401316 0.000000 7.406247 5.882394 6.744091 7.741378 7.369327 4.945072 4.589131 4.585079 3.142463 5.149794 5.238938 3.136455 5.143254 5.232677 2.547475 3.421263 2.864411 3.412744 2.858571 3.424118 1.404125 2.407573 0.000000 9.685168 7.911401 8.865464 10.095267 9.505967 6.771120 6.170556 6.176694 4.778771 6.274690 6.942906 4.786605 6.278097 6.946333 3.827996 4.602807 5.030859 4.617417 5.039195 3.969103 2.436636 1.397305 2.786807 0.000000 8.898812 6.731527 7.776458 9.519696 8.480527 5.510920 4.876842 4.886930 3.823881 4.675081 5.771083 3.836648 4.682716 5.778078 2.729637 3.680941 4.508207 3.703787 4.519984 2.302011 2.153920 1.087994 3.395132 2.154000 0.000000 8.599602 7.266775 8.079736 8.821759 8.656197 6.340595 5.931780 5.929461 4.437993 6.445805 6.537020 4.434817 6.441013 6.532180 3.832836 4.521066 4.137104 4.516753 4.134367 4.566209 2.435779 2.784256 1.395553 2.412875 3.872240 0.000000 6.631116 5.293001 6.074606 6.916891 6.676724 4.520027 4.328813 4.319622 3.016602 5.083722 4.864869 3.003322 5.073045 4.853889 2.753647 3.504966 2.406752 3.486302 2.390614 3.801522 2.160595 3.396929 1.087254 3.874005 4.298980 2.148647 0.000000 9.672135 8.180032 9.053233 9.946596 9.648047 7.141399 6.616973 6.619118 5.123193 6.932964 7.294446 5.125883 6.932434 7.293916 4.339753 5.024420 5.073173 5.030041 5.076667 4.788238 2.820802 2.420455 2.421908 1.396100 3.403476 1.397835 3.402057 0.000000 10.636594 8.810967 9.779417 11.065659 10.418807 7.637081 6.989155 6.997781 5.661567 6.964516 7.773948 5.672125 6.970728 7.779929 4.690648 5.389438 6.013130 5.409005 6.023975 4.634010 3.416562 2.154505 3.874000 1.087223 2.474701 3.401188 4.961216 2.157758 0.000000 8.818401 7.759641 8.480643 8.916763 9.003141 6.948545 6.611953 6.606961 5.144743 7.239556 7.120566 5.138265 7.232481 7.112928 4.699059 5.266090 4.643238 5.256345 4.636556 5.529700 3.416390 3.871470 2.152608 3.400328 4.959460 1.087237 2.467197 2.158379 4.303202 0.000000 10.614070 9.236906 10.080291 10.821480 10.647900 8.215536 7.682104 7.684458 6.174498 7.999882 8.327267 6.177353 7.999710 8.326935 5.426680 6.022959 6.075079 6.028926 6.078709 5.853369 3.907729 3.407172 3.407572 2.159118 4.302375 2.160121 4.298702 1.086927 2.490597 2.490005 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.909,1.5382,.0629;2.9145,-1.4366,-.6273;4.134,-.3182,.0016;5.1011,2.6862,-.1385;4.8207,.3675,.3625;1.7931,-1.472,-.1259;.6988,-2.3407,-.7025;1.4069,-.6581,1.0888;-.5973,-1.5331,-.9263;.5015,-3.1407,.0264;1.0552,-2.8035,-1.6272;.1021,.1287,.8427;1.2452,-1.369,1.9127;2.2287,.0038,1.375;-1.037,-.7904,.3533;-1.3912,-2.2085,-1.2637;-.4337,-.8056,-1.7317;-.1925,.6373,1.7671;.2886,.9098,.0945;-1.2075,-1.5473,1.1322;-2.3364,-.0302,.1511;-3.4774,-.359,.8952;-2.4304,1.0152,-.7816;-4.6785,.3323,.717;-3.4242,-1.1664,1.6225;-3.6275,1.7091,-.9628;-1.5602,1.2907,-1.3724;-4.7578,1.3702,-.2134;-5.5507,.0591,1.3058;-3.678,2.5159,-1.6899;-5.6904,1.9104,-.3543; 0.9410815 0.2057301 0.1823174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.532,2.4849,-1.1647;-3.3979,-.4927,.6052;-4.2746,.6162,-.4639;-4.4218,3.648,-1.3391;-4.7462,1.2949,-1.0872;-2.3013,-.9301,.2645;-1.4629,-1.7718,1.1989;-1.6916,-.6602,-1.093;-.0247,-1.2214,1.3056;-1.4274,-2.7881,.7795;-1.9526,-1.8233,2.1755;-.2504,-.1233,-.9589;-1.667,-1.6191,-1.6313;-2.326,.0265,-1.6603;.625,-1.0447,-.0833;.5773,-1.8986,1.9214;-.0468,-.2541,1.8237;.1902,-.019,-1.9565;-.2805,.8813,-.5174;.6472,-2.0328,-.565;2.0559,-.545,.0178;3.1186,-1.3282,-.4522;2.3517,.7062,.582;4.439,-.8797,-.3638;2.909,-2.3008,-.8925;3.6687,1.1588,.6721;1.546,1.3341,.9544;4.7189,.3669,.1989;5.247,-1.5051,-.7354;3.8753,2.1314,1.1119;5.7448,.7191,.2689; 0.000000 3.644823 0.000000 2.012307 1.772331 0.000000 1.181301 4.687665 3.159053 0.000000 1.211607 2.806677 1.035139 2.388727 0.000000 4.322173 1.228801 2.610698 5.294101 3.571460 0.000000 5.755486 2.394319 4.046370 6.676156 5.040907 1.511425 0.000000 4.238443 2.413101 2.949023 5.106341 3.626644 1.512384 2.557512 0.000000 6.336777 3.521346 4.956752 7.073880 5.860831 2.520198 1.543626 2.974348 0.000000 6.420519 3.030198 4.608897 7.408004 5.582975 2.116834 1.100024 2.846766 2.167705 0.000000 6.030808 2.515001 4.278910 6.955896 5.307748 2.138054 1.093720 3.479091 2.199063 1.776436 0.000000 5.017689 3.534076 4.121447 5.636257 4.715907 2.520713 2.973949 1.543846 2.526845 3.392493 3.951276 0.000000 5.026824 3.044106 3.627569 5.951203 4.274201 2.114504 2.841680 1.099991 3.388315 2.689957 3.822991 2.167150 0.000000 3.340099 2.559463 2.361468 4.196577 2.791928 2.149530 3.486210 1.093460 3.955913 3.831668 4.274850 2.195968 1.772846 0.000000 6.342123 4.118552 5.187466 7.004906 5.944005 2.949110 2.555842 2.556187 1.543534 2.827776 3.514662 1.543402 2.824797 3.513167 0.000000 7.405697 4.417156 5.962801 8.147807 6.898526 3.459708 2.168104 3.970959 1.095572 2.472707 2.543780 3.483310 4.211546 4.996345 2.179566 0.000000 6.045657 3.573759 4.885178 6.661108 5.740823 2.823273 2.167804 3.373048 1.097549 3.068858 2.493687 2.793127 4.052839 4.172701 2.170979 1.761642 0.000000 5.403288 4.434034 4.750338 5.924359 5.181653 3.459808 3.970107 2.167472 3.483273 4.215467 4.992056 1.095485 2.472898 2.533898 2.179432 4.326794 3.794892 0.000000 4.589747 3.586897 4.003220 5.047759 4.520815 2.824161 3.373820 2.167614 2.794629 4.057293 4.166808 1.097692 3.068397 2.494115 2.172065 3.796232 2.612342 1.761554 0.000000 6.898833 4.483768 5.590358 7.652820 6.358864 3.255404 2.762649 2.762827 2.146829 2.585012 3.783328 2.146452 2.581467 3.778900 1.099416 2.491016 3.057956 2.490099 3.058551 0.000000 7.347026 5.485532 6.454088 7.834681 7.132598 4.381065 3.909210 3.910340 2.538643 4.212461 4.728394 2.539807 4.211051 4.726810 1.518966 2.764438 2.786916 2.766826 2.789164 2.130079 0.000000 8.577808 6.654340 7.644603 9.077760 8.314930 5.481495 4.890098 4.898465 3.602972 4.930964 5.732977 3.613656 4.937288 5.739110 2.536580 3.523838 4.043828 3.542952 4.054604 2.572287 1.401272 0.000000 7.321194 5.873273 6.708912 7.630480 7.315206 4.942493 4.590464 4.584851 3.144281 5.150806 5.240670 3.135785 5.143506 5.231633 2.547510 3.424528 2.866433 3.412037 2.857936 3.423839 1.404066 2.407561 0.000000 9.614627 7.906013 8.841633 9.998220 9.466756 6.769653 6.170108 6.177732 4.777869 6.274032 6.941964 4.787128 6.279845 6.947401 3.827820 4.601377 5.029732 4.618451 5.039692 3.968280 2.436571 1.397277 2.786844 0.000000 8.851337 6.729741 7.765141 9.451362 8.459855 5.510415 4.875225 4.888558 3.821449 4.673092 5.768577 3.837705 4.685167 5.780198 2.729313 3.676529 4.505910 3.705526 4.521002 2.301044 2.153874 1.087986 3.395090 2.153970 0.000000 8.507902 7.257314 8.042455 8.700396 8.597909 6.338003 5.932924 5.929370 4.439364 6.446704 6.538525 4.434321 6.441457 6.531319 3.832788 4.523826 4.138479 4.516310 4.133817 4.565710 2.435646 2.784174 1.395539 2.412860 3.872149 0.000000 6.538900 5.282161 6.033763 6.799156 6.615221 4.517092 4.331304 4.318682 3.020117 5.085709 4.868336 3.001924 5.072533 4.851627 2.753874 3.510526 2.411425 3.484572 2.389006 3.801573 2.160587 3.396896 1.087185 3.873972 4.298933 2.148538 0.000000 9.587732 8.172266 9.021328 9.832728 9.597015 7.139268 6.617318 6.619563 5.123397 6.933121 7.294720 5.125863 6.933514 7.293982 4.339604 5.025150 5.073154 5.030310 5.076598 4.787508 2.820659 2.420367 2.421896 1.396077 3.403396 1.397812 3.401950 0.000000 10.570411 8.806599 9.758834 10.972865 10.383999 7.635896 6.988268 6.999041 5.660131 6.963404 7.772347 5.672807 6.972768 7.781440 4.690411 5.386984 6.011463 5.410293 6.024601 4.633079 3.416487 2.154471 3.874027 1.087213 2.474666 3.401182 4.961174 2.157769 0.000000 8.717279 7.748674 8.437999 8.783436 8.936763 6.945574 6.613573 6.606441 5.146740 7.240918 7.122889 5.137411 7.232473 7.111340 4.699010 5.269992 4.645405 5.255417 4.635552 5.529244 3.416225 3.871365 2.152530 3.400304 4.959347 1.087214 2.467006 2.158368 4.303200 0.000000 10.525470 9.228747 10.046663 10.701506 10.593888 8.213329 7.682489 7.684868 6.174739 8.000103 8.327607 6.177293 8.000783 8.326938 5.426523 6.023784 6.075065 6.029157 6.078550 5.852608 3.907579 3.407085 3.407540 2.159084 4.302303 2.160080 4.298561 1.086920 2.490616 2.489989 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8473,1.5716,.0625;2.9226,-1.4458,-.6272;4.1254,-.3058,.0011;5.0054,2.7251,-.1372;4.7951,.3979,.3588;1.8021,-1.49,-.1247;.7078,-2.3516,-.7117;1.4153,-.6894,1.0987;-.5842,-1.5366,-.9338;.5041,-3.1567,.0096;1.066,-2.8076,-1.639;.1144,.1056,.855;1.2472,-1.4083,1.9141;2.2385,-.0334,1.3947;-1.0263,-.8034,.3505;-1.3794,-2.206,-1.28;-.4146,-.8032,-1.7326;-.1825,.6052,1.7836;.3081,.8945,.1167;-1.2044,-1.5668,1.1212;-2.3213,-.0354,.1494;-3.4679,-.3683,.8829;-2.4054,1.0214,-.7713;-4.6651,.3302,.7061;-3.4222,-1.1843,1.601;-3.5986,1.7223,-.9512;-1.5307,1.3005,-1.3534;-4.7345,1.3794,-.2123;-5.5417,.0538,1.2868;-3.6414,2.5379,-1.6689;-5.664,1.9252,-.3521; 0.9260795 0.2087678 0.1840844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9753,2.3459,-1.3643;-3.3768,-.3758,.5791;-4.32,.5832,-.5881;-5.1494,3.4994,-1.5652;-4.8607,1.1481,-1.2653;-2.2748,-.8181,.2753;-1.475,-1.685,1.2256;-1.6239,-.5423,-1.0615;-.0202,-1.191,1.3749;-1.459,-2.6984,.7955;-1.9945,-1.7349,2.1862;-.1684,-.0459,-.88;-1.6159,-1.4846,-1.6284;-2.2289,.1828,-1.6126;.6593,-1.011,.0013;.5434,-1.9078,1.9825;-.0177,-.2461,1.9289;.3029,.0574,-1.8633;-.176,.961,-.4365;.6421,-1.9926,-.4959;2.1137,-.5781,.0937;3.1174,-1.3315,-.5289;2.484,.6077,.7455;4.4514,-.9172,-.5065;2.8522,-2.2516,-1.0441;3.8152,1.0237,.7739;1.7368,1.2353,1.2184;4.804,.2663,.1427;5.2104,-1.5148,-1.0048;4.0749,1.9504,1.2786;5.8395,.5958,.159; 0.000000 3.706716 0.000000 2.034435 1.780937 0.000000 1.183802 4.770507 3.185439 0.000000 1.207293 2.815328 1.034426 2.387894 0.000000 4.471253 1.225718 2.625286 5.503835 3.595333 0.000000 5.933606 2.397647 4.065501 6.940308 5.068918 1.514664 0.000000 4.434501 2.406589 2.959645 5.386839 3.657249 1.512152 2.561007 0.000000 6.675782 3.544658 5.048717 7.546730 5.989360 2.536003 1.543584 2.988100 0.000000 6.517255 3.019824 4.568267 7.589852 5.533044 2.114645 1.101070 2.850403 2.162871 0.000000 6.176097 2.518068 4.298655 7.171093 5.332886 2.137902 1.093188 3.479516 2.202671 1.774562 0.000000 5.390897 3.540002 4.209142 6.152192 4.857147 2.523456 2.971063 1.548551 2.533295 3.392486 3.948239 0.000000 5.101744 3.033638 3.559500 6.109840 4.194234 2.121821 2.864481 1.099706 3.413486 2.715406 3.841466 2.173755 0.000000 3.504761 2.536339 2.362737 4.419473 2.824674 2.137251 3.480241 1.093327 3.961113 3.833169 4.261796 2.198789 1.776561 0.000000 6.699458 4.126417 5.261414 7.519264 6.061069 2.953141 2.551110 2.561752 1.542937 2.822272 3.512825 1.547018 2.838446 3.517322 0.000000 7.729858 4.436692 6.038670 8.615782 7.006468 3.470445 2.167105 3.978415 1.095695 2.458363 2.551874 3.488110 4.228478 4.998038 2.177734 0.000000 6.491611 3.622448 5.052972 7.250608 5.966639 2.855872 2.165319 3.407360 1.095413 3.062001 2.488019 2.820022 4.091730 4.197024 2.181513 1.754702 0.000000 5.774556 4.437641 4.824257 6.454767 5.311278 3.461804 3.967064 2.171415 3.485442 4.215189 4.988782 1.095261 2.472744 2.547239 2.178364 4.325441 3.817763 0.000000 5.080544 3.614339 4.163922 5.696668 4.761090 2.841953 3.383932 2.178749 2.817189 4.068830 4.177677 1.100262 3.078096 2.490575 2.185950 3.820850 2.660291 1.755434 0.000000 7.150657 4.463284 5.591568 8.052792 6.382532 3.237611 2.745926 2.749237 2.140284 2.565224 3.769778 2.143395 2.576649 3.771196 1.100485 2.481789 3.060289 2.487426 3.065412 0.000000 7.805712 5.515589 6.573098 8.492956 7.312206 4.398758 3.922348 3.912233 2.563287 4.213353 4.753253 2.537529 4.206781 4.727381 1.520253 2.793091 2.832146 2.740896 2.809380 2.124651 0.000000 8.928203 6.656992 7.680131 9.630758 8.386924 5.475933 4.928831 4.835992 3.672694 4.956424 5.802223 3.545744 4.861719 5.661279 2.534985 3.642111 4.128943 3.410403 4.013807 2.562313 1.400986 0.000000 7.944394 5.945037 6.933468 8.483487 7.634078 4.989956 4.599997 4.632761 3.146791 5.145850 5.255430 3.178710 5.178958 5.286949 2.550167 3.409326 2.896178 3.444634 2.932138 3.419814 1.402841 2.405354 0.000000 10.012278 7.921587 8.899136 10.620829 9.568467 6.772139 6.221828 6.112118 4.858931 6.308749 7.033327 4.716003 6.196149 6.859969 3.827065 4.737981 5.133639 4.472201 4.994516 3.958202 2.437211 1.396997 2.786262 0.000000 9.083416 6.704677 7.725515 9.867662 8.431771 5.484585 4.918984 4.791392 3.902081 4.708451 5.847302 3.743745 4.570897 5.662720 2.727715 3.822112 4.593126 3.535707 4.456429 2.291709 2.154186 1.087361 3.393159 2.151098 0.000000 9.142907 7.329466 8.260153 9.589784 8.913152 6.381889 5.960426 5.950207 4.469483 6.455354 6.584548 4.443876 6.446621 6.552324 3.833603 4.556186 4.199708 4.497178 4.171166 4.558414 2.433823 2.780495 1.394993 2.410626 3.867825 0.000000 7.277128 5.399382 6.354027 7.764966 7.050059 4.604214 4.340892 4.433086 2.999739 5.085852 4.866289 3.110354 5.171298 4.984854 2.772733 3.447706 2.403654 3.597252 2.544180 3.815290 2.166831 3.398136 1.084312 3.870005 4.303588 2.135864 0.000000 10.110916 8.217553 9.158701 10.603772 9.806430 7.162585 6.663766 6.589555 5.187962 6.959946 7.375622 5.086040 6.886012 7.249087 4.339359 5.124874 5.167426 4.932286 5.061489 4.778288 2.820146 2.418370 2.421263 1.395108 3.399688 1.396393 3.391716 0.000000 10.898715 8.805952 9.767433 11.523075 10.420403 7.625669 7.049612 6.903371 5.755516 7.008698 7.882878 5.577097 6.854724 7.654640 4.688075 5.555050 6.127724 5.224179 5.955307 4.621281 3.416655 2.154164 3.873199 1.086997 2.470923 3.399183 4.956912 2.157358 0.000000 9.436481 7.837601 8.707905 9.776171 9.325187 6.999247 6.634721 6.645741 5.162114 7.243520 7.158345 5.162337 7.254949 7.156845 4.697604 5.277527 4.690075 5.261427 4.689402 5.520889 3.412247 3.867111 2.148969 3.398695 4.954446 1.086692 2.445724 2.158273 4.302433 0.000000 11.060886 9.276864 10.186922 11.496064 10.808667 8.237342 7.735678 7.647712 6.245537 8.032719 8.420930 6.130711 7.943880 8.270887 5.425948 6.135257 6.176421 5.918903 6.055932 5.843087 3.906896 3.405473 3.406405 2.158411 4.298736 2.158481 4.285223 1.086758 2.490970 2.490441 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2434,1.3959,.0594;2.8736,-1.3803,-.5856;4.1374,-.3115,.0719;5.6818,2.4589,-.2222;4.8661,.3177,.4501;1.7498,-1.3903,-.0962;.6718,-2.3294,-.5962;1.3452,-.4772,1.0392;-.6522,-1.5901,-.8844;.4954,-3.0662,.2028;1.0442,-2.8659,-1.4728;.0169,.2522,.7205;1.2088,-1.1004,1.9349;2.1543,.2314,1.236;-1.1004,-.7416,.3238;-1.4266,-2.3228,-1.1376;-.5238,-.957,-1.7691;-.2946,.8332,1.5952;.1821,.9801,-.0879;-1.2294,-1.4325,1.1706;-2.4298,-.0352,.112;-3.4842,-.2255,1.0147;-2.6191,.8655,-.9467;-4.6921,.4614,.8706;-3.3575,-.9154,1.8455;-3.8247,1.551,-1.097;-1.8213,1.0631,-1.6539;-4.8644,1.3567,-.1854;-5.4918,.303,1.5895;-3.9433,2.2494,-1.9211;-5.8003,1.8974,-.2993; 1.0055292 0.1901599 0.1729475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6825,2.4385,-1.2347;-3.3926,-.4608,.6023;-4.3028,.5985,-.4916;-4.6544,3.6029,-1.4361;-4.8066,1.2392,-1.1297;-2.2923,-.8936,.2706;-1.4624,-1.7437,1.2064;-1.6719,-.6165,-1.0806;-.0192,-1.2097,1.3238;-1.4333,-2.7581,.7812;-1.9588,-1.7977,2.1793;-.2257,-.0928,-.9342;-1.6535,-1.5695,-1.6297;-2.2984,.0825,-1.6411;.6368,-1.0309,-.0618;.5728,-1.8986,1.9364;-.0331,-.2483,1.8521;.2214,.0144,-1.9285;-.2474,.9105,-.4879;.6446,-2.016,-.5504;2.0756,-.5534,.0372;3.1204,-1.3313,-.4791;2.3955,.677,.6323;4.4467,-.8976,-.4062;2.8928,-2.2875,-.9451;3.7185,1.1143,.708;1.6067,1.3057,1.0361;4.7503,.3288,.1872;5.2401,-1.5178,-.8159;3.9427,2.0719,1.1711;5.7806,.6702,.2446; 0.000000 3.666668 0.000000 2.020426 1.774024 0.000000 1.182026 4.718187 3.168985 0.000000 1.210343 2.808794 1.035152 2.388402 0.000000 4.368319 1.228076 2.617153 5.358328 3.582144 0.000000 5.815362 2.395106 4.054217 6.764454 5.053581 1.512256 0.000000 4.291930 2.411923 2.957133 5.179362 3.643152 1.512404 2.558194 0.000000 6.449911 3.530090 4.991421 7.229357 5.910686 2.525072 1.543267 2.977273 0.000000 6.451783 3.024639 4.595684 7.466891 5.568554 2.115350 1.100339 2.847679 2.166068 0.000000 6.084321 2.515919 4.285957 7.035904 5.318088 2.138102 1.093593 3.479084 2.199965 1.775731 0.000000 5.134304 3.539240 4.158925 5.790031 4.774688 2.522668 2.972677 1.545074 2.527574 3.391863 3.950236 0.000000 5.039329 3.039034 3.607485 5.983058 4.252139 2.115657 2.847817 1.099990 3.394608 2.696945 3.827988 2.168594 0.000000 3.376349 2.554520 2.367484 4.241032 2.808990 2.146538 3.484541 1.093349 3.956693 3.832078 4.271522 2.197011 1.773426 0.000000 6.458063 4.123358 5.219056 7.166418 5.993669 2.951029 2.553921 2.557245 1.543364 2.824734 3.513877 1.544312 2.827310 3.514166 0.000000 7.515578 4.423971 5.991798 8.304460 6.941519 3.463136 2.167660 3.972947 1.095588 2.469376 2.545228 3.484082 4.216818 4.996727 2.179379 0.000000 6.193858 3.590757 4.943697 6.855720 5.821551 2.832198 2.166969 3.379609 1.097061 3.067008 2.493187 2.797316 4.061276 4.176590 2.173486 1.759997 0.000000 5.514162 4.437618 4.782696 6.074058 5.236353 3.461118 3.969036 2.168335 3.483340 4.215109 4.991093 1.095436 2.472464 2.537109 2.179407 4.326717 3.798288 0.000000 4.749950 3.600257 4.067361 5.250687 4.615883 2.830543 3.375143 2.170792 2.798180 4.059071 4.168647 1.098372 3.071018 2.494457 2.175430 3.800184 2.620067 1.760178 0.000000 6.977759 4.477376 5.596053 7.774126 6.375581 3.249486 2.756741 2.757891 2.145493 2.577122 3.778419 2.145550 2.577930 3.775599 1.099658 2.490550 3.058728 2.490156 3.060121 0.000000 7.499342 5.498098 6.503042 8.046017 7.206903 4.387270 3.911573 3.911104 2.544377 4.210268 4.734222 2.539967 4.209111 4.727898 1.519172 2.770331 2.798823 2.761214 2.795551 2.128825 0.000000 8.698699 6.659375 7.669944 9.257999 8.358749 5.481878 4.900281 4.882520 3.622465 4.935667 5.751802 3.596837 4.916391 5.719549 2.536338 3.556251 4.068421 3.509401 4.045755 2.569729 1.401206 0.000000 7.529006 5.899001 6.792365 7.908255 7.435815 4.957117 4.590466 4.598997 3.141426 5.146088 5.241915 3.149144 5.153393 5.249283 2.547894 3.414214 2.870970 3.423948 2.879995 3.422934 1.403721 2.407035 0.000000 9.754853 7.915978 8.876839 10.205169 9.524321 6.772845 6.183262 6.162017 4.799380 6.280567 6.966001 4.770442 6.257794 6.926908 3.827761 4.636460 5.058663 4.582776 5.030952 3.965718 2.436655 1.397222 2.786620 0.000000 8.933254 6.725876 7.765955 9.586353 8.470646 5.505024 4.887884 4.862765 3.845606 4.681487 5.791300 3.813291 4.653229 5.748896 2.729252 3.719724 4.532448 3.660845 4.505224 2.298597 2.153997 1.087818 3.394637 2.153294 0.000000 8.723698 7.284217 8.126822 8.994191 8.721802 6.352314 5.937764 5.937209 4.444093 6.445279 6.547967 4.439602 6.443986 6.541104 3.832891 4.525669 4.152107 4.515559 4.147263 4.564036 2.435217 2.783422 1.395396 2.412374 3.871227 0.000000 6.781819 5.319958 6.144574 7.112697 6.769479 4.541462 4.329727 4.350211 3.008873 5.081450 4.863200 3.032433 5.099195 4.890187 2.757836 3.485241 2.402028 3.517898 2.432392 3.804744 2.161934 3.397180 1.086543 3.873052 4.300009 2.145673 0.000000 9.769850 8.191686 9.082512 10.089806 9.690111 7.148388 6.628061 6.614044 5.138770 6.936805 7.314582 5.118174 6.921923 7.286179 4.339588 5.047068 5.097683 5.008589 5.076563 4.785246 2.820489 2.419953 2.421685 1.395856 3.402554 1.397503 3.399645 0.000000 10.690442 8.812106 9.780118 11.158341 10.422886 7.635912 7.004553 6.975557 5.686239 6.973087 7.802184 5.649725 6.941681 7.750614 4.690069 5.431765 6.044554 5.364047 6.009771 4.630044 3.416471 2.154375 3.873767 1.087179 2.473731 3.400775 4.960217 2.157709 0.000000 8.961912 7.781108 8.539541 9.113305 9.085061 6.962781 6.616231 6.619774 5.146717 7.237594 7.128704 5.147213 7.240258 7.128709 4.698555 5.263732 4.653432 5.262044 4.653842 5.527342 3.415289 3.870481 2.151710 3.399986 4.958294 1.087089 2.462186 2.158410 4.303118 0.000000 10.714043 9.249622 10.110465 10.968830 10.691200 8.222985 7.694941 7.677970 6.191612 8.005114 8.350582 6.168220 7.987144 8.316981 5.426464 6.048328 6.101400 6.004743 6.077102 5.850265 3.907374 3.406752 3.407229 2.158931 4.301480 2.159722 4.295581 1.086885 2.490735 2.490174 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9826,1.5104,.0625;2.9047,-1.433,-.6182;4.1384,-.3245,.0114;5.2255,2.6479,-.1478;4.8367,.3494,.3718;1.7832,-1.4584,-.1185;.69,-2.343,-.6744;1.3953,-.6165,1.0766;-.6109,-1.5486,-.9161;.4955,-3.1255,.0743;1.0484,-2.828,-1.5867;.086,.1598,.8114;1.2385,-1.3049,1.9201;2.2161,.0562,1.3397;-1.0502,-.7769,.3463;-1.4019,-2.2372,-1.2328;-.4542,-.8446,-1.7428;-.2108,.6886,1.7237;.2686,.9271,.047;-1.2105,-1.517,1.1436;-2.3566,-.0292,.1412;-3.4762,-.3233,.9307;-2.4746,.9788,-.8286;-4.6797,.366,.7612;-3.4045,-1.1005,1.6885;-3.6744,1.6697,-1.0022;-1.6222,1.2341,-1.4521;-4.7825,1.367,-.2063;-5.5341,.1215,1.3873;-3.7422,2.4483,-1.7578;-5.7166,1.9063,-.3403; 0.9521221 0.2021501 0.1801685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6265,2.456,-1.1973;-3.3943,-.4738,.6038;-4.2948,.6043,-.4753;-4.5638,3.6207,-1.3857;-4.7899,1.2593,-1.106;-2.2949,-.9067,.2672;-1.4608,-1.7539,1.2008;-1.68,-.6311,-1.0869;-.0192,-1.2141,1.3112;-1.4314,-2.7692,.778;-1.9526,-1.8061,2.1763;-.2356,-.104,-.9478;-1.6608,-1.5867,-1.6315;-2.3097,.0628,-1.6503;.6326,-1.0366,-.0766;.5775,-1.8979,1.9249;-.0351,-.2492,1.8337;.2069,.003,-1.9443;-.2591,.8985,-.5011;.6459,-2.0227,-.5628;2.0679,-.5497,.0245;3.1219,-1.3336,-.4635;2.3764,.6919,.603;4.446,-.8952,-.3789;2.9028,-2.2988,-.9153;3.6971,1.1343,.6895;1.5785,1.3215,.9883;4.7384,.342,.1979;5.247,-1.5208,-.7651;3.9132,2.0998,1.1402;5.7671,.6865,.2648; 0.000000 3.653160 0.000000 2.014939 1.771330 0.000000 1.181489 4.700014 3.162215 0.000000 1.211267 2.806143 1.035300 2.388633 0.000000 4.346090 1.228659 2.614225 5.326982 3.577984 0.000000 5.787525 2.394496 4.049946 6.723428 5.048088 1.511665 0.000000 4.268985 2.412893 2.955946 5.146201 3.639401 1.512381 2.557749 0.000000 6.402312 3.527080 4.977912 7.162545 5.892394 2.522575 1.543374 2.974749 0.000000 6.435246 3.025265 4.598930 7.437966 5.572877 2.115514 1.100170 2.847930 2.167280 0.000000 6.057781 2.515285 4.281059 6.996901 5.312315 2.138025 1.093705 3.478982 2.199318 1.776045 0.000000 5.088838 3.538670 4.147629 5.727029 4.756631 2.522125 2.973214 1.543917 2.526334 3.392875 3.950397 0.000000 5.032631 3.039857 3.616037 5.966969 4.262279 2.114133 2.844315 1.100064 3.390227 2.693838 3.825335 2.167273 0.000000 3.361569 2.558430 2.369563 4.220118 2.807002 2.148673 3.485669 1.093391 3.955699 3.832522 4.273602 2.196181 1.772674 0.000000 6.411913 4.122624 5.208788 7.099792 5.977829 2.950443 2.555117 2.556069 1.543436 2.827063 3.514366 1.543564 2.824943 3.513190 0.000000 7.469031 4.421430 5.980128 8.237007 6.925555 3.461396 2.167918 3.971406 1.095576 2.471891 2.544187 3.483084 4.213693 4.996255 2.179626 0.000000 6.130733 3.584348 4.919898 6.771231 5.790119 2.827191 2.167384 3.373678 1.097441 3.068345 2.493621 2.792571 4.054644 4.172482 2.171448 1.761272 0.000000 5.471509 4.437235 4.773415 6.013305 5.220083 3.460730 3.969800 2.167449 3.482861 4.216587 4.991528 1.095480 2.472496 2.534414 2.179495 4.326790 3.794121 0.000000 4.688786 3.596344 4.046545 5.169461 4.585220 2.827221 3.372818 2.168418 2.793758 4.057377 4.165511 1.097818 3.069032 2.494771 2.172576 3.795462 2.611285 1.761205 0.000000 6.946868 4.481456 5.596379 7.724335 6.372900 3.253032 2.760552 2.760600 2.146595 2.582678 3.781733 2.146246 2.579365 3.777211 1.099477 2.491739 3.058156 2.490844 3.058756 0.000000 7.439247 5.493423 6.485866 7.959944 7.181936 4.384090 3.909718 3.910125 2.540264 4.211813 4.730043 2.539721 4.209672 4.726901 1.519030 2.765979 2.790410 2.764918 2.790806 2.129961 0.000000 8.656663 6.658846 7.665786 9.190546 8.350622 5.482495 4.893687 4.892951 3.609748 4.933079 5.739548 3.608221 4.929796 5.732441 2.536658 3.535111 4.052183 3.532182 4.051555 2.572048 1.401283 0.000000 7.442720 5.887301 6.758413 7.790998 7.389093 4.948631 4.589519 4.589201 3.142145 5.148704 5.239805 3.140210 5.146266 5.237593 2.547603 3.419173 2.866326 3.416073 2.864894 3.423785 1.404005 2.407414 0.000000 9.706193 7.912885 8.869032 10.128338 9.511662 6.771727 6.174386 6.172426 4.784930 6.276460 6.949837 4.781883 6.272139 6.940670 3.827935 4.612816 5.039178 4.607213 5.036867 3.968057 2.436640 1.397281 2.786752 0.000000 8.909427 6.729972 7.773534 9.539999 8.477843 5.509265 4.880176 4.879854 3.830372 4.677000 5.777158 3.829799 4.674042 5.769526 2.729525 3.692485 4.515462 3.691138 4.515720 2.300926 2.153943 1.087942 3.394986 2.153791 0.000000 8.636537 7.271981 8.093771 8.873097 8.675771 6.344096 5.933571 5.931784 4.439810 6.445667 6.540283 4.436253 6.441919 6.534852 3.832860 4.522432 4.141563 4.516418 4.138211 4.565568 2.435612 2.784010 1.395506 2.412728 3.871941 0.000000 6.675788 5.300924 6.095304 6.974978 6.704225 4.526333 4.329052 4.328673 3.014284 5.083054 4.864324 3.011942 5.080802 4.864628 2.754895 3.499128 2.405275 3.495694 2.402944 3.802515 2.160994 3.397008 1.087043 3.873727 4.299290 2.147768 0.000000 9.701385 8.183590 9.062075 9.989431 9.660733 7.143548 6.620311 6.617679 5.127848 6.934130 7.300482 5.123650 6.929366 7.291696 4.339715 5.031152 5.080499 5.023726 5.076724 4.787329 2.820708 2.420307 2.421842 1.396028 3.403204 1.397737 3.401348 0.000000 10.653031 8.811476 9.779885 11.093754 10.420344 7.636862 6.993805 6.991305 5.668945 6.967093 7.782435 5.665576 6.962200 7.771371 4.690487 5.402031 6.022544 5.395763 6.019915 4.632778 3.416534 2.154467 3.873932 1.087210 2.474415 3.401067 4.960926 2.157744 0.000000 8.861039 7.766027 8.498163 8.975180 9.027538 6.952782 6.613234 6.610779 5.145335 7.238995 7.122989 5.140930 7.234808 7.117624 4.698919 5.265397 4.646262 5.258052 4.641684 5.529012 3.416064 3.871178 2.152342 3.400228 4.959116 1.087193 2.465715 2.158389 4.303178 0.000000 10.644021 9.240802 10.089430 10.865575 10.660989 8.217837 7.685971 7.682612 6.179615 8.001466 8.334260 6.174706 7.996042 8.324074 5.426628 6.030500 6.082952 6.021807 6.078336 5.852423 3.907623 3.407048 3.407471 2.159063 4.302111 2.160003 4.297783 1.086915 2.490638 2.490055 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.931,1.5299,.063;2.9116,-1.4356,-.6247;4.1354,-.3203,.0046;5.1383,2.6751,-.141;4.8256,.3618,.3654;1.7901,-1.4681,-.1239;.6961,-2.3414,-.6946;1.4034,-.6461,1.0853;-.6014,-1.5375,-.9236;.4996,-3.1363,.0401;1.0531,-2.8106,-1.6157;.0973,.1378,.8335;1.2431,-1.3505,1.9149;2.225,.0191,1.3648;-1.0409,-.7864,.3511;-1.3944,-2.2168,-1.255;-.4398,-.8168,-1.7353;-.1979,.6523,1.7545;.2828,.915,.0807;-1.2085,-1.5385,1.1354;-2.3424,-.0298,.1481;-3.4772,-.3487,.9058;-2.4434,1.0049,-.7956;-4.6791,.342,.7302;-3.4186,-1.1474,1.6421;-3.6413,1.6979,-.9745;-1.5784,1.2746,-1.3962;-4.7652,1.3694,-.2111;-5.5461,.077,1.3303;-3.6969,2.4966,-1.71;-5.6982,1.9093,-.3499; 0.9442921 0.2046528 0.1816714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.614,2.4597,-1.189;-3.3947,-.4765,.6042;-4.293,.6057,-.4716;-4.5436,3.6243,-1.3745;-4.7861,1.2638,-1.1006;-2.2954,-.9095,.2664;-1.4605,-1.7561,1.1996;-1.6818,-.6343,-1.0883;-.0192,-1.2151,1.3084;-1.431,-2.7716,.7773;-1.9512,-1.8079,2.1757;-.2378,-.1065,-.9509;-1.6624,-1.5905,-1.632;-2.3122,.0585,-1.6523;.6317,-1.0379,-.0799;.5785,-1.8978,1.9223;-.0355,-.2493,1.8297;.2037,.0004,-1.9477;-.2617,.8958,-.504;.6461,-2.0241,-.5656;2.0662,-.5489,.0217;3.1222,-1.3341,-.46;2.3722,.6951,.5964;4.4457,-.8946,-.3729;2.905,-2.3012,-.9087;3.6924,1.1386,.6854;1.5723,1.3249,.9777;4.7357,.3449,.2003;5.2484,-1.5213,-.7538;3.9067,2.1058,1.1333;5.764,.6902,.2693; 0.000000 3.650135 0.000000 2.013708 1.770732 0.000000 1.181370 4.695944 3.160699 0.000000 1.211472 2.805553 1.035333 2.388684 0.000000 4.341095 1.228788 2.613575 5.319938 3.577051 0.000000 5.781237 2.394360 4.048974 6.714170 5.046825 1.511534 0.000000 4.263864 2.413108 2.955712 5.138783 3.638594 1.512375 2.557650 0.000000 6.391633 3.526410 4.974887 7.147552 5.888282 2.522021 1.543397 2.974189 0.000000 6.431440 3.025403 4.599625 7.431355 5.573788 2.115550 1.100133 2.847985 2.167549 0.000000 6.051771 2.515142 4.279933 6.988087 5.310973 2.138007 1.093730 3.478959 2.199174 1.776115 0.000000 5.078707 3.538543 4.145138 5.712970 4.752629 2.522004 2.973332 1.543660 2.526058 3.393099 3.950431 0.000000 5.031071 3.040039 3.617951 5.963278 4.264537 2.113794 2.843537 1.100080 3.389254 2.693148 3.824746 2.166980 0.000000 3.358370 2.559299 2.370108 4.215543 2.806666 2.149146 3.485917 1.093400 3.955477 3.832619 4.274062 2.195996 1.772507 0.000000 6.401572 4.122461 5.206498 7.084850 5.974281 2.950313 2.555382 2.555808 1.543452 2.827580 3.514474 1.543398 2.824419 3.512972 0.000000 7.458556 4.420863 5.977497 8.221830 6.921939 3.461008 2.167974 3.971064 1.095574 2.472448 2.543955 3.482862 4.212999 4.996149 2.179681 0.000000 6.116621 3.582923 4.914582 6.752338 5.783084 2.826079 2.167476 3.372361 1.097525 3.068641 2.493717 2.791516 4.053171 4.171568 2.170995 1.761555 0.000000 5.462027 4.437149 4.771381 5.999770 5.216494 3.460644 3.969968 2.167252 3.482754 4.216914 4.991623 1.095490 2.472503 2.533815 2.179515 4.326805 3.793194 0.000000 4.675189 3.595474 4.041939 5.151384 4.578418 2.826482 3.372300 2.167891 2.792775 4.057000 4.164813 1.097695 3.068589 2.494841 2.171942 3.794412 2.609334 1.761433 0.000000 6.939885 4.482359 5.596435 7.713089 6.372265 3.253818 2.761398 2.761201 2.146840 2.583912 3.782468 2.146400 2.579685 3.777567 1.099437 2.492003 3.058027 2.490996 3.058452 0.000000 7.425789 5.492376 6.482022 7.940656 7.176335 4.383377 3.909302 3.909902 2.539349 4.212152 4.729109 2.539664 4.209790 4.726675 1.518999 2.765011 2.788540 2.765737 2.789748 2.130213 0.000000 8.647113 6.658668 7.664767 9.175269 8.348687 5.482586 4.892190 4.895228 3.606895 4.932491 5.736783 3.610715 4.932746 5.735261 2.536726 3.530392 4.048535 3.537209 4.052787 2.572593 1.401300 0.000000 7.423485 5.884710 6.750858 7.764834 7.378670 4.946752 4.589313 4.587026 3.142312 5.149280 5.239346 3.138228 5.144677 5.234999 2.547535 3.420276 2.865312 3.414317 2.861555 3.423963 1.404068 2.407498 0.000000 9.695139 7.912116 8.867170 10.110941 9.508684 6.771417 6.172372 6.174686 4.781686 6.275529 6.946189 4.784382 6.275289 6.943668 3.827968 4.607539 5.034797 4.612603 5.038107 3.968604 2.436638 1.397294 2.786781 0.000000 8.903869 6.730805 7.775097 9.529344 8.479285 5.510148 4.878423 4.883597 3.826953 4.675990 5.773962 3.833420 4.678626 5.774048 2.729584 3.686400 4.511642 3.697820 4.517981 2.301491 2.153931 1.087969 3.395063 2.153901 0.000000 8.617065 7.269238 8.086374 8.846034 8.665457 6.342251 5.932628 5.930561 4.438852 6.445742 6.538564 4.435497 6.441443 6.533445 3.832848 4.521712 4.139212 4.516597 4.136185 4.565907 2.435700 2.784140 1.395531 2.412806 3.872099 0.000000 6.652218 5.296737 6.084379 6.944335 6.689716 4.523001 4.328923 4.323896 3.015504 5.083407 4.864606 3.007393 5.076710 4.858959 2.754237 3.502209 2.406046 3.490741 2.396433 3.801995 2.160784 3.396966 1.087154 3.873874 4.299127 2.148232 0.000000 9.685982 8.181724 9.057428 9.966871 9.654063 7.142422 6.618555 6.618445 5.125395 6.933517 7.297305 5.124834 6.930990 7.292875 4.339736 5.027602 5.076640 5.027063 5.076703 4.787806 2.820758 2.420385 2.421877 1.396066 3.403348 1.397789 3.401723 0.000000 10.644409 8.811225 9.779666 11.078996 10.419567 7.636991 6.991361 6.994733 5.665059 6.965737 7.777969 5.669041 6.966708 7.775900 4.690573 5.395392 6.017588 5.402758 6.022073 4.633422 3.416549 2.154487 3.873968 1.087217 2.474566 3.401131 4.961080 2.157751 0.000000 8.838553 7.762660 8.488926 8.944374 9.014678 6.950548 6.612559 6.608767 5.145023 7.239293 7.121712 5.139525 7.233583 7.115148 4.698994 5.265763 4.644667 5.257153 4.638979 5.529376 3.416236 3.871332 2.152482 3.400281 4.959298 1.087216 2.466497 2.158384 4.303191 0.000000 10.628252 9.238760 10.084629 10.842354 10.654110 8.216633 7.683937 7.683594 6.176920 8.000634 8.330579 6.176109 7.997983 8.325593 5.426657 6.026523 6.078806 6.025568 6.078543 5.852920 3.907679 3.407113 3.407524 2.159092 4.302250 2.160065 4.298269 1.086921 2.490617 2.490029 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9194,1.5343,.0629;2.9131,-1.4361,-.6261;4.1347,-.3192,.003;5.1187,2.681,-.1397;4.823,.3648,.3639;1.7917,-1.4702,-.125;.6975,-2.341,-.6988;1.4052,-.6525,1.0872;-.5992,-1.5352,-.925;.5006,-3.1386,.0329;1.0542,-2.8068,-1.6218;.0998,.133,.8384;1.2442,-1.3603,1.9137;2.227,.011,1.3702;-1.0389,-.7885,.3522;-1.3927,-2.2124,-1.2596;-.4366,-.8108,-1.7334;-.195,.6444,1.7612;.2858,.9123,.088;-1.208,-1.5432,1.1337;-2.3392,-.03,.1497;-3.4773,-.3542,.9002;-2.4365,1.0104,-.7882;-4.6788,.3369,.7233;-3.4216,-1.1575,1.6318;-3.634,1.7039,-.9683;-1.5688,1.2832,-1.3837;-4.7613,1.3698,-.2123;-5.5486,.0675,1.3174;-3.6869,2.5069,-1.6994;-5.6941,1.9099,-.3522; 0.9425916 0.2052195 0.1820113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7319,2.4101,-1.2265;-3.3863,-.4457,.612;-4.3051,.5836,-.4919;-4.7398,3.5766,-1.4127;-4.8238,1.2056,-1.137;-2.2863,-.8764,.2729;-1.4561,-1.7327,1.2011;-1.6705,-.5898,-1.079;-.0097,-1.2051,1.3109;-1.4363,-2.7467,.7747;-1.9465,-1.7852,2.1774;-.2216,-.0766,-.9387;-1.6608,-1.54,-1.6333;-2.2958,.1151,-1.6344;.6401,-1.0242,-.0777;.583,-1.8975,1.9187;-.0164,-.2424,1.8381;.2194,.0362,-1.9351;-.2369,.9208,-.4809;.6428,-2.0067,-.5711;2.0799,-.5516,.0235;3.1252,-1.3439,-.4698;2.4019,.6826,.6106;4.454,-.9212,-.3812;2.8951,-2.3034,-.9283;3.7275,1.1092,.7013;1.6097,1.316,1.0026;4.7601,.3082,.2051;5.2482,-1.5532,-.7709;3.955,2.0683,1.1599;5.7927,.6401,.2759; 0.000000 3.653208 0.000000 2.014458 1.766919 0.000000 1.181302 4.702145 3.161531 0.000000 1.211336 2.802183 1.035491 2.388475 0.000000 4.362371 1.229079 2.606141 5.356370 3.572381 0.000000 5.812652 2.393583 4.043271 6.767874 5.044035 1.511312 0.000000 4.288701 2.413341 2.943171 5.185644 3.629078 1.512921 2.559566 0.000000 6.465789 3.530788 4.989913 7.256483 5.914339 2.523515 1.543550 2.974642 0.000000 6.438810 3.020564 4.574358 7.462078 5.545340 2.114780 1.100198 2.853687 2.167818 0.000000 6.078211 2.513497 4.277690 7.031357 5.311203 2.137365 1.093741 3.479821 2.199640 1.775504 0.000000 5.158370 3.543425 4.160500 5.829657 4.781600 2.523928 2.974129 1.543459 2.525648 3.397148 3.950194 0.000000 5.020030 3.035871 3.578358 5.975726 4.217779 2.113115 2.848370 1.100169 3.392163 2.702789 3.829251 2.166880 0.000000 3.371682 2.559324 2.358414 4.243223 2.797824 2.149650 3.487096 1.093731 3.955225 3.838287 4.273493 2.196101 1.772729 0.000000 6.478570 4.125754 5.216384 7.203693 5.995703 2.950934 2.555623 2.555418 1.543690 2.829290 3.514887 1.543314 2.824915 3.512919 0.000000 7.529641 4.423889 5.988318 8.330474 6.942678 3.461812 2.167990 3.971771 1.095542 2.471409 2.545190 3.482494 4.216598 4.996276 2.179767 0.000000 6.217964 3.591752 4.950111 6.889388 5.836051 2.829129 2.167805 3.371383 1.097555 3.068935 2.494040 2.789289 4.054454 4.169150 2.170771 1.762065 0.000000 5.536472 4.440823 4.780489 6.115659 5.238188 3.462132 3.971453 2.167138 3.482778 4.222457 4.992083 1.095487 2.472004 2.534299 2.179807 4.327049 3.790819 0.000000 4.793595 3.602804 4.082116 5.310176 4.642370 2.828065 3.369989 2.166766 2.789508 4.057813 4.160664 1.097584 3.067813 2.493770 2.171351 3.791170 2.603723 1.762254 0.000000 6.987437 4.479945 5.585391 7.800897 6.365750 3.251004 2.760656 2.759861 2.147174 2.584845 3.782536 2.146514 2.579228 3.777230 1.099461 2.492979 3.058025 2.492624 3.058157 0.000000 7.532264 5.498824 6.505565 8.100274 7.217813 4.385338 3.909634 3.909338 2.539841 4.212676 4.729963 2.539439 4.208959 4.726542 1.518821 2.764710 2.789768 2.764690 2.791104 2.129878 0.000000 8.740587 6.661552 7.676178 9.325153 8.374466 5.482119 4.891976 4.892679 3.608004 4.931936 5.737956 3.609275 4.929276 5.733360 2.536092 3.531874 4.050828 3.534855 4.053699 2.571381 1.401286 0.000000 7.566307 5.897098 6.797648 7.966976 7.452411 4.952078 4.589841 4.588901 3.141576 5.149665 5.239555 3.139976 5.145944 5.237372 2.547740 3.417046 2.865416 3.414907 2.865504 3.423957 1.404155 2.407736 0.000000 9.807766 7.917248 8.888061 10.286935 9.548449 6.772064 6.171852 6.173036 4.782103 6.274108 6.946874 4.783897 6.272282 6.942898 3.827390 4.607299 5.036935 4.611192 5.040597 3.967357 2.436524 1.397236 2.786989 0.000000 8.970836 6.728971 7.769590 9.648868 8.481620 5.506822 4.877786 4.878890 3.828575 4.675204 5.775326 3.830457 4.672857 5.769941 2.728537 3.689970 4.514106 3.694124 4.517177 2.299662 2.153869 1.088045 3.395261 2.154068 0.000000 8.773267 7.282312 8.137722 9.069385 8.747274 6.347577 5.932658 5.932518 4.437829 6.445051 6.538392 4.437513 6.442276 6.536367 3.832831 4.517728 4.139618 4.517608 4.141231 4.565473 2.435599 2.784182 1.395557 2.412875 3.872218 0.000000 6.810411 5.311900 6.144489 7.159688 6.780938 4.529669 4.328229 4.327266 3.012213 5.082930 4.862502 3.010314 5.079539 4.863059 2.753896 3.495666 2.402320 3.493019 2.401458 3.801607 2.160497 3.397007 1.087353 3.874290 4.298914 2.149127 0.000000 9.826753 8.191337 9.096101 10.175894 9.718998 7.145585 6.618092 6.618791 5.124856 6.932032 7.297315 5.125842 6.929952 7.294303 4.339391 5.024905 5.077919 5.027192 5.080957 4.786877 2.820595 2.420337 2.421983 1.396077 3.403478 1.397818 3.402450 0.000000 10.747911 8.814422 9.793304 11.246701 10.449477 7.636488 6.990659 6.992286 5.665773 6.963946 7.778827 5.668144 6.962663 7.774363 4.689954 5.395992 6.020087 5.400996 6.024249 4.632059 3.416494 2.154494 3.874181 1.087221 2.474874 3.401165 4.961498 2.157716 0.000000 9.015140 7.779106 8.553425 9.192006 9.115254 6.957820 6.612833 6.612452 5.143601 7.238732 7.121219 5.142868 7.236003 7.120086 4.699385 5.260534 4.644513 5.259599 4.645524 5.529324 3.416343 3.871425 2.152700 3.400256 4.959467 1.087264 2.467973 2.158246 4.303056 0.000000 10.777621 9.249112 10.127083 11.063885 10.725092 8.220068 7.683211 7.684274 6.176076 7.998630 8.330229 6.177482 7.997059 8.327586 5.426301 6.023185 6.079919 6.026198 6.083417 5.851916 3.907506 3.407030 3.407608 2.159057 4.302371 2.160091 4.299133 1.086912 2.490492 2.489773 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0194,1.4743,.0677;2.8972,-1.4151,-.6348;4.1337,-.3343,.0171;5.2958,2.6008,-.156;4.843,.3205,.3917;1.7771,-1.4377,-.1291;.6835,-2.3244,-.6783;1.3954,-.5909,1.0651;-.621,-1.5322,-.9089;.4982,-3.1102,.0692;1.0363,-2.8053,-1.5951;.0819,.1788,.8108;1.2481,-1.2793,1.9106;2.2154,.0853,1.3233;-1.054,-.7623,.3571;-1.4128,-2.2217,-1.2217;-.4709,-.823,-1.733;-.2079,.7097,1.7242;.2557,.9403,.0397;-1.2083,-1.5015,1.1562;-2.3628,-.0192,.1531;-3.4886,-.3359,.9251;-2.481,.9976,-.808;-4.6988,.3391,.7459;-3.4161,-1.1209,1.675;-3.6875,1.6747,-.9905;-1.6229,1.262,-1.4213;-4.8025,1.348,-.2134;-5.5589,.0758,1.3566;-3.7575,2.4587,-1.7406;-5.7425,1.875,-.3556; 0.9717928 0.2002793 0.1792284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7668,2.426,-1.2126;-3.3837,-.4369,.6021;-4.2964,.6011,-.51;-4.8064,3.5955,-1.3722;-4.8167,1.2161,-1.1596;-2.2832,-.871,.27;-1.4566,-1.725,1.204;-1.6648,-.5973,-1.0829;-.0074,-1.2048,1.3101;-1.4426,-2.7418,.7837;-1.9466,-1.7691,2.1809;-.2149,-.0887,-.9455;-1.6585,-1.5519,-1.6298;-2.288,.1056,-1.6428;.6443,-1.0328,-.0786;.5822,-1.8967,1.9215;-.0088,-.2395,1.8324;.227,.0175,-1.9423;-.2247,.9108,-.4929;.6486,-2.0178,-.5669;2.0835,-.5574,.0236;3.1312,-1.3468,-.469;2.4019,.6775,.6112;4.4589,-.9207,-.3792;2.9042,-2.3069,-.9278;3.7264,1.1074,.7032;1.608,1.3089,1.0028;4.7615,.3092,.208;5.2551,-1.5507,-.7679;3.9507,2.0671,1.1624;5.7932,.6435,.28; 0.000000 3.660919 0.000000 2.011201 1.774112 0.000000 1.181026 4.709842 3.157488 0.000000 1.212056 2.808880 1.034842 2.388885 0.000000 4.385900 1.228729 2.613152 5.386356 3.580259 0.000000 5.833359 2.394797 4.051348 6.794570 5.052447 1.511655 0.000000 4.333477 2.412298 2.947806 5.247155 3.637071 1.512411 2.558322 0.000000 6.495991 3.534112 4.996962 7.298485 5.923617 2.524364 1.543397 2.973595 0.000000 6.460717 3.018751 4.581791 7.491601 5.552083 2.114320 1.100275 2.851737 2.167772 0.000000 6.088343 2.516443 4.287271 7.041462 5.320540 2.138146 1.093783 3.479196 2.199388 1.775436 0.000000 5.207157 3.543664 4.162251 5.902304 4.787962 2.523339 2.973229 1.542694 2.525169 3.396572 3.949344 0.000000 5.065476 3.033301 3.584430 6.039155 4.225742 2.112615 2.846324 1.100240 3.389652 2.699590 3.827806 2.166427 0.000000 3.422528 2.556241 2.358513 4.312193 2.803736 2.147623 3.485199 1.093546 3.954399 3.835382 4.272194 2.195781 1.773072 0.000000 6.521432 4.128333 5.221760 7.266702 6.004054 2.952630 2.557003 2.555491 1.543597 2.831925 3.515747 1.543111 2.824727 3.512965 0.000000 7.557771 4.427188 5.996041 8.369605 6.952054 3.462689 2.168190 3.970380 1.095562 2.471568 2.545297 3.481981 4.213282 4.995110 2.179570 0.000000 6.246160 3.597501 4.957493 6.927720 5.846896 2.830643 2.167408 3.371783 1.097536 3.068680 2.493217 2.789600 4.053487 4.170128 2.169694 1.761723 0.000000 5.592133 4.440462 4.780579 6.201872 5.242939 3.461886 3.971176 2.166978 3.482336 4.222849 4.991732 1.095498 2.473032 2.534317 2.179562 4.326538 3.790731 0.000000 4.841970 3.604789 4.083544 5.382696 4.650193 2.827370 3.368162 2.167137 2.788071 4.056387 4.158826 1.097226 3.068143 2.495537 2.168900 3.789738 2.603136 1.761522 0.000000 7.034975 4.486103 5.596028 7.868626 6.378007 3.257463 2.766569 2.763373 2.148123 2.592628 3.787820 2.147244 2.582590 3.780206 1.099475 2.492224 3.057972 2.492336 3.056933 0.000000 7.573325 5.498995 6.506171 8.164928 7.222031 4.384839 3.910102 3.908433 2.538871 4.216951 4.729029 2.538019 4.210161 4.725035 1.519053 2.765752 2.783968 2.764345 2.783882 2.130792 0.000000 8.784383 6.664749 7.678929 9.394060 8.379404 5.485273 4.897980 4.892930 3.610577 4.943219 5.743231 3.606449 4.932652 5.731899 2.536857 3.537550 4.047524 3.530710 4.044667 2.573536 1.401267 0.000000 7.600929 5.891965 6.791982 8.025536 7.452141 4.946171 4.583872 4.586254 3.136289 5.148003 5.230636 3.139793 5.145864 5.234747 2.547538 3.413898 2.853745 3.418510 2.858755 3.424453 1.404199 2.407629 0.000000 9.849258 7.918474 8.887534 10.355102 9.550437 6.773408 6.176254 6.172493 4.783482 6.284604 6.950081 4.780921 6.275747 6.940445 3.827993 4.612351 5.031418 4.607807 5.030201 3.969491 2.436518 1.397248 2.786777 0.000000 9.018058 6.736044 7.776883 9.720578 8.489819 5.514087 4.888707 4.880869 3.834039 4.691803 5.786455 3.827491 4.677725 5.769743 2.729747 3.698360 4.514219 3.687697 4.509167 2.302457 2.153925 1.088033 3.395235 2.153987 0.000000 8.805831 7.276546 8.129795 9.127238 8.744466 6.341665 5.927655 5.929699 4.433498 6.445286 6.530006 4.436502 6.442996 6.532938 3.832827 4.516080 4.128093 4.520156 4.132793 4.566507 2.435719 2.784185 1.395515 2.412758 3.872207 0.000000 6.840573 5.303296 6.136077 7.212059 6.779447 4.519958 4.317036 4.323760 3.003739 5.075640 4.847368 3.011983 5.077894 4.860571 2.753418 3.488845 2.387408 3.499766 2.398767 3.801503 2.160591 3.396973 1.087374 3.874097 4.299015 2.148962 0.000000 9.863436 8.188754 9.091028 10.239253 9.717739 7.143121 6.617763 6.617101 5.123376 6.937655 7.294521 5.123821 6.932395 7.291211 4.339813 5.026745 5.069072 5.026955 5.071005 4.788663 2.820780 2.420461 2.421928 1.396091 3.403509 1.397790 3.402323 0.000000 10.791234 8.817380 9.794339 11.317398 10.452269 7.639723 6.997587 6.992448 5.668492 6.977560 7.785116 5.664835 6.967179 7.772199 4.690720 5.402634 6.015795 5.396294 6.013551 4.634501 3.416481 2.154511 3.873948 1.087199 2.474780 3.400983 4.961284 2.157597 0.000000 9.042390 7.770303 8.541765 9.243832 9.109538 6.949136 6.604636 6.608696 5.137494 7.235812 7.108608 5.142288 7.235845 7.116008 4.699073 5.256878 4.631131 5.263638 4.637992 5.530001 3.416367 3.871419 2.152561 3.400221 4.959448 1.087257 2.467568 2.158304 4.302973 0.000000 10.812890 9.245872 10.120601 11.126376 10.722406 8.217172 7.682683 7.682418 6.174494 8.004463 8.326994 6.175382 7.999725 8.324155 5.426726 6.025081 6.070683 6.025996 6.073189 5.853785 3.907694 3.407161 3.407577 2.159126 4.302383 2.160104 4.298996 1.086914 2.490406 2.489936 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0549,1.4631,.0697;2.8917,-1.4054,-.6336;4.1267,-.3208,.034;5.3627,2.5775,-.1715;4.8375,.3238,.4217;1.7689,-1.4345,-.1354;.6772,-2.3147,-.6999;1.3821,-.6076,1.0704;-.6289,-1.5224,-.9199;.4933,-3.112,.0358;1.0317,-2.7813,-1.6234;.0692,.1643,.8248;1.2333,-1.3097,1.9044;2.2012,.0646,1.3404;-1.0658,-.7695,.3548;-1.4191,-2.2089,-1.2433;-.4797,-.8016,-1.734;-.2231,.6826,1.7446;.2417,.9365,.0646;-1.2258,-1.5185,1.1436;-2.3714,-.0196,.153;-3.501,-.3369,.919;-2.4821,1.005,-.8008;-4.7076,.3449,.7411;-3.4347,-1.128,1.6631;-3.685,1.6889,-.9821;-1.621,1.2701,-1.4096;-4.804,1.3612,-.2112;-5.5709,.0807,1.3468;-3.7489,2.4787,-1.7265;-5.7412,1.8933,-.3525; 0.9740947 0.1989058 0.1783187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6946,2.4363,-1.2057;-3.3888,-.4559,.6059;-4.2974,.5977,-.4893;-4.6805,3.6041,-1.382;-4.8064,1.2321,-1.1297;-2.2889,-.8885,.2693;-1.4578,-1.7401,1.2012;-1.6735,-.6105,-1.0842;-.0125,-1.2092,1.309;-1.4361,-2.7556,.7786;-1.9479,-1.7894,2.1778;-.2263,-.0929,-.9464;-1.6611,-1.5646,-1.6317;-2.3003,.0888,-1.6445;.638,-1.0327,-.0796;.5815,-1.8974,1.9204;-.0214,-.2443,1.832;.2149,.0155,-1.9432;-.2432,.9071,-.4944;.6462,-2.0176,-.5683;2.0754,-.5523,.0221;3.1262,-1.3411,-.4649;2.3893,.6867,.6037;4.4524,-.9105,-.3758;2.9026,-2.3043,-.9189;3.7123,1.1213,.6948;1.593,1.318,.9904;4.7505,.3237,.2049;5.251,-1.54,-.7604;3.9332,2.0842,1.1488;5.781,.6618,.2759; 0.000000 3.653947 0.000000 2.012789 1.770583 0.000000 1.181207 4.701484 3.159506 0.000000 1.211676 2.805554 1.035226 2.388703 0.000000 4.360786 1.228886 2.611121 5.350676 3.576523 0.000000 5.806190 2.394244 4.047998 6.754220 5.047787 1.511476 0.000000 4.292370 2.412965 2.949279 5.185925 3.634846 1.512544 2.558403 0.000000 6.444760 3.530041 4.985864 7.224945 5.906636 2.523081 1.543447 2.973984 0.000000 6.442865 3.021866 4.586834 7.459259 5.558982 2.114934 1.100189 2.850881 2.167768 0.000000 6.070318 2.515048 4.281571 7.016406 5.314154 2.137863 1.093757 3.479285 2.199342 1.775734 0.000000 5.140989 3.541609 4.154497 5.804980 4.771436 2.522969 2.973562 1.543220 2.525579 3.395468 3.950018 0.000000 5.038944 3.036678 3.595962 5.991287 4.238733 2.113125 2.845653 1.100162 3.389978 2.697874 3.826906 2.166694 0.000000 3.381724 2.558519 2.362630 4.253486 2.802288 2.148914 3.486092 1.093546 3.954997 3.835195 4.273410 2.195908 1.772714 0.000000 6.460560 4.125310 5.213875 7.175194 5.989471 2.951221 2.556052 2.555525 1.543572 2.829632 3.515039 1.543237 2.824529 3.512899 0.000000 7.509319 4.423680 5.986260 8.298259 6.937277 3.461695 2.168064 3.970959 1.095560 2.472001 2.544692 3.482411 4.213957 4.995821 2.179683 0.000000 6.184770 3.589901 4.937733 6.844497 5.817825 2.828174 2.167572 3.371553 1.097559 3.068814 2.493670 2.789975 4.053270 4.170165 2.170388 1.761830 0.000000 5.523374 4.439283 4.776400 6.095779 5.230261 3.461461 3.970840 2.167079 3.482597 4.220549 4.991820 1.095494 2.472533 2.533965 2.179619 4.326792 3.791464 0.000000 4.760144 3.600430 4.065956 5.267938 4.618600 2.827043 3.370146 2.167183 2.790039 4.056941 4.161475 1.097478 3.068105 2.494777 2.170612 3.791675 2.605182 1.761759 0.000000 6.983301 4.483134 5.593246 7.787098 6.372265 3.254402 2.763096 2.761679 2.147420 2.587354 3.784432 2.146749 2.580586 3.778426 1.099446 2.492424 3.057976 2.491944 3.057792 0.000000 7.501459 5.496160 6.495887 8.055405 7.202061 4.384246 3.909557 3.909202 2.539100 4.213966 4.729094 2.539045 4.209703 4.726042 1.518957 2.764917 2.786918 2.765187 2.787948 2.130370 0.000000 8.716761 6.661473 7.672603 9.286591 8.365932 5.483364 4.893647 4.894324 3.607693 4.935697 5.738534 3.609541 4.932468 5.734334 2.536603 3.531956 4.047938 3.535686 4.050708 2.572688 1.401290 0.000000 7.517789 5.890018 6.776049 7.901724 7.421612 4.947623 4.587633 4.586757 3.140167 5.149128 5.236436 3.138736 5.145027 5.234936 2.547578 3.417534 2.861287 3.415410 2.860917 3.424170 1.404152 2.407631 0.000000 9.775359 7.915509 8.879570 10.237413 9.533338 6.772185 6.172983 6.174071 4.781564 6.277856 6.946734 4.783747 6.275377 6.943157 3.827817 4.607692 5.033188 4.612001 5.036553 3.968673 2.436565 1.397265 2.786847 0.000000 8.959472 6.732233 7.774665 9.624291 8.484015 5.510714 4.881168 4.882305 3.828873 4.680685 5.777644 3.831551 4.677836 5.772613 2.729350 3.689795 4.512230 3.695147 4.515445 2.301416 2.153908 1.088019 3.395196 2.154006 0.000000 8.718807 7.274724 8.113687 8.995403 8.712594 6.343130 5.930768 5.930530 4.436554 6.445420 6.535270 4.436212 6.442073 6.533760 3.832833 4.518528 4.135076 4.518099 4.136006 4.566069 2.435700 2.784200 1.395539 2.412830 3.872209 0.000000 6.753352 5.302202 6.116010 7.086042 6.742005 4.523077 4.324797 4.323598 3.011009 5.080827 4.858422 3.008572 5.076870 4.859215 2.753702 3.496732 2.399050 3.493089 2.396969 3.801594 2.160584 3.396970 1.087312 3.874105 4.298987 2.148849 0.000000 9.780694 8.186347 9.078578 10.110519 9.692232 7.143282 6.617715 6.618301 5.123948 6.934292 7.295584 5.125094 6.931567 7.293043 4.339667 5.025629 5.073537 5.027916 5.076055 4.787943 2.820731 2.420416 2.421933 1.396087 3.403475 1.397811 3.402226 0.000000 10.720290 8.814128 9.788539 11.201959 10.438984 7.637783 6.992577 6.994157 5.665396 6.968747 7.779423 5.668290 6.966847 7.775404 4.690464 5.396236 6.016457 5.401919 6.020462 4.633544 3.416515 2.154502 3.874032 1.087214 2.474764 3.401109 4.961307 2.157692 0.000000 8.950218 7.769066 8.522648 9.105538 9.071791 6.951617 6.609871 6.609292 5.142062 7.238078 7.116948 5.141033 7.234712 7.116219 4.699152 5.261433 4.639767 5.259753 4.639844 5.529664 3.416354 3.871427 2.152607 3.400268 4.959442 1.087249 2.467475 2.158316 4.303084 0.000000 10.727649 9.243578 10.107614 10.993149 10.695495 8.217499 7.682798 7.683656 6.175188 8.001102 8.328362 6.176624 7.998785 8.326084 5.426583 6.024063 6.075399 6.026850 6.078244 5.853043 3.907648 3.407122 3.407579 2.159101 4.302364 2.160101 4.298882 1.086918 2.490506 2.489918 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9899,1.495,.0666;2.9016,-1.421,-.6316;4.1317,-.325,.017;5.245,2.6269,-.1548;4.8332,.3381,.391;1.7801,-1.4503,-.13;.6867,-2.3279,-.6947;1.3952,-.6224,1.0759;-.615,-1.5295,-.9193;.497,-3.1228,.0419;1.0413,-2.7973,-1.6167;.0853,.1548,.8274;1.2417,-1.3239,1.9095;2.2158,.047,1.3486;-1.0517,-.7754,.3547;-1.4072,-2.2126,-1.245;-.4599,-.8096,-1.7332;-.207,.6732,1.7471;.2637,.9273,.0686;-1.2141,-1.5246,1.1428;-2.3558,-.0233,.1522;-3.4885,-.3444,.9121;-2.4622,1.0068,-.796;-4.6939,.3393,.7339;-3.4254,-1.1399,1.6517;-3.6639,1.6929,-.9775;-1.5987,1.2755,-1.3996;-4.7859,1.3617,-.2124;-5.5596,.0723,1.335;-3.7244,2.4874,-1.7172;-5.722,1.8956,-.3537; 0.9602717 0.2018510 0.1800741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7056,2.4352,-1.2039;-3.3874,-.4535,.6057;-4.2983,.5966,-.4914;-4.7006,3.6038,-1.3761;-4.8075,1.23,-1.1327;-2.2879,-.8865,.2686;-1.4568,-1.7382,1.2005;-1.6726,-.6088,-1.0849;-.0118,-1.2073,1.3085;-1.4348,-2.7537,.7776;-1.9472,-1.7879,2.1769;-.2248,-.0921,-.9474;-1.6611,-1.5626,-1.633;-2.2989,.0915,-1.6446;.639,-1.0321,-.0801;.582,-1.8949,1.9208;-.0209,-.2419,1.8308;.2164,.0151,-1.9444;-.2408,.9083,-.4964;.6464,-2.0172,-.5682;2.0767,-.5529,.022;3.1271,-1.3429,-.4638;2.3911,.686,.6032;4.4537,-.9133,-.3738;2.9031,-2.3061,-.9174;3.7144,1.1196,.6951;1.595,1.3183,.9886;4.7523,.3209,.2064;5.252,-1.5437,-.7576;3.9356,2.0825,1.1489;5.783,.6581,.2781; 0.000000 3.654658 0.000000 2.013412 1.770887 0.000000 1.181280 4.702518 3.160354 0.000000 1.211579 2.805830 1.035225 2.388673 0.000000 4.364309 1.228829 2.611338 5.356242 3.576525 0.000000 5.809719 2.394064 4.048222 6.760048 5.047870 1.511452 0.000000 4.298673 2.413024 2.949487 5.196063 3.634617 1.512545 2.558387 0.000000 6.450699 3.529462 4.986800 7.234544 5.907494 2.522911 1.543280 2.974084 0.000000 6.445800 3.022089 4.586331 7.464664 5.558201 2.114947 1.100197 2.850620 2.167519 0.000000 6.072297 2.514677 4.281759 7.019657 5.314353 2.137766 1.093746 3.479240 2.199322 1.775744 0.000000 5.150828 3.541910 4.156481 5.820377 4.773212 2.523190 2.973403 1.543425 2.525502 3.394631 3.950155 0.000000 5.043320 3.036751 3.594477 5.999668 4.236529 2.113316 2.846281 1.100148 3.391045 2.698300 3.827257 2.166896 0.000000 3.388105 2.558451 2.362782 4.263397 2.801967 2.148754 3.485921 1.093549 3.954595 3.835181 4.273142 2.195896 1.772814 0.000000 6.469080 4.125144 5.215230 7.189000 5.990699 2.951180 2.555566 2.555840 1.543521 2.828423 3.514761 1.543281 2.825490 3.513010 0.000000 7.514767 4.423057 5.986967 8.307284 6.937943 3.461621 2.167977 3.971338 1.095558 2.472185 2.544394 3.482413 4.215588 4.995728 2.179707 0.000000 6.190483 3.588705 4.938790 6.853680 5.818906 2.827538 2.167446 3.371013 1.097562 3.068678 2.494051 2.789654 4.053627 4.168761 2.170502 1.761796 0.000000 5.534549 4.439617 4.778322 6.113786 5.232029 3.461538 3.970441 2.167150 3.482505 4.219241 4.991716 1.095493 2.472140 2.534299 2.179623 4.326800 3.791313 0.000000 4.771423 3.601483 4.069528 5.284821 4.622023 2.828031 3.370852 2.167534 2.790357 4.056975 4.162722 1.097552 3.068356 2.494323 2.170814 3.791817 2.605224 1.761657 0.000000 6.990785 4.482703 5.593556 7.799877 6.372365 3.254037 2.762181 2.761951 2.147402 2.585514 3.783499 2.146726 2.581655 3.778861 1.099443 2.492804 3.058074 2.491790 3.057918 0.000000 7.512017 5.496097 6.498124 8.072410 7.204395 4.384290 3.908932 3.909682 2.538753 4.212475 4.728719 2.539397 4.210652 4.726361 1.518906 2.764167 2.787198 2.765790 2.788262 2.130325 0.000000 8.727734 6.661407 7.674637 9.304590 8.368100 5.483397 4.892742 4.895153 3.607276 4.933816 5.737619 3.610191 4.933837 5.735315 2.536704 3.531082 4.048144 3.536750 4.051167 2.572888 1.401271 0.000000 7.529204 5.889855 6.779028 7.919834 7.424912 4.947580 4.587001 4.586974 3.139448 5.147765 5.236233 3.138906 5.145632 5.234760 2.547299 3.416161 2.861159 3.416049 2.861028 3.423968 1.404100 2.407599 0.000000 9.787400 7.915404 8.882064 10.257129 9.536141 6.772194 6.171964 6.174941 4.780921 6.275899 6.945684 4.784441 6.276765 6.944189 3.827844 4.606375 5.033199 4.613312 5.036963 3.968869 2.436517 1.397270 2.786791 0.000000 8.969640 6.732244 7.776134 9.641254 8.485484 5.510806 4.880312 4.883295 3.828736 4.678790 5.776614 3.832258 4.679443 5.773942 2.729615 3.689463 4.512601 3.696094 4.515976 2.301822 2.153912 1.088003 3.395160 2.153996 0.000000 8.731176 7.274527 8.116979 9.015162 8.716393 6.343073 5.929955 5.930933 4.435681 6.443861 6.534774 4.436576 6.442879 6.533870 3.832626 4.516813 4.134779 4.519128 4.136151 4.565996 2.435672 2.784231 1.395527 2.412837 3.872224 0.000000 6.764028 5.301961 6.119053 7.102800 6.745337 4.522946 4.324489 4.323252 3.010461 5.079893 4.858829 3.008146 5.076882 4.858141 2.753246 3.495727 2.398979 3.492969 2.396523 3.801189 2.160478 3.396880 1.087273 3.874011 4.298892 2.148807 0.000000 9.793384 8.186184 9.081644 10.131050 9.695783 7.143251 6.616717 6.618998 5.123097 6.932444 7.294699 5.125687 6.932720 7.293708 4.339566 5.023921 5.073329 5.029236 5.076359 4.788008 2.820680 2.420428 2.421891 1.396083 3.403468 1.397817 3.402160 0.000000 10.732418 8.814034 9.790869 11.222011 10.441616 7.637796 6.991480 6.995154 5.664792 6.966674 7.778167 5.669056 6.968390 7.776719 4.690539 5.395006 6.016496 5.403299 6.020915 4.633810 3.416462 2.154483 3.873980 1.087218 2.474721 3.401129 4.961216 2.157709 0.000000 8.962755 7.768776 8.526244 9.125468 9.076043 6.951481 6.609054 6.609517 5.141065 7.236588 7.116530 5.141262 7.235309 7.116019 4.698854 5.259544 4.639258 5.260692 4.639839 5.529506 3.416299 3.871446 2.152579 3.400287 4.959445 1.087238 2.467429 2.158351 4.303129 0.000000 10.740838 9.243405 10.110884 11.014509 10.699355 8.217465 7.681745 7.684400 6.174279 7.999201 8.327387 6.177254 7.999984 8.326826 5.426484 6.022238 6.075121 6.028267 6.078543 5.853131 3.907599 3.407133 3.407543 2.159099 4.302355 2.160102 4.298832 1.086920 2.490532 2.489970 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9997,1.4894,.0673;2.8995,-1.4184,-.6328;4.1316,-.3266,.0199;5.2637,2.6187,-.1574;4.8333,.3352,.3958;1.7782,-1.4482,-.1309;.6846,-2.3249,-.6965;1.3935,-.6215,1.0759;-.6166,-1.5259,-.9209;.4943,-3.1202,.0395;1.0394,-2.7938,-1.6187;.0832,.1557,.8286;1.2407,-1.3235,1.9091;2.2139,.0481,1.3484;-1.0537,-.774,.3543;-1.4088,-2.2082,-1.2482;-.4607,-.8047,-1.7334;-.2093,.6723,1.7493;.2612,.9299,.0713;-1.2159,-1.5245,1.1412;-2.3581,-.0225,.1525;-3.4911,-.3455,.9111;-2.4646,1.0089,-.7943;-4.6969,.3378,.733;-3.428,-1.1419,1.6497;-3.6665,1.6944,-.9758;-1.6006,1.2791,-1.3966;-4.7888,1.3613,-.212;-5.5627,.0693,1.3332;-3.727,2.4898,-1.7145;-5.7252,1.8948,-.3532; 0.9626978 0.2014022 0.1798091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6947,2.4358,-1.2024;-3.3884,-.4564,.6067;-4.299,.5957,-.4885;-4.6805,3.604,-1.3768;-4.8069,1.2316,-1.1285;-2.2888,-.8887,.2689;-1.4568,-1.7405,1.1998;-1.6741,-.6096,-1.0847;-.0122,-1.2085,1.3078;-1.4342,-2.7556,.7761;-1.9468,-1.7912,2.1763;-.2266,-.0921,-.9473;-1.6622,-1.563,-1.6335;-2.3009,.0906,-1.6437;.638,-1.0322,-.0809;.5823,-1.8959,1.9196;-.022,-.2433,1.8304;.2142,.0162,-1.9444;-.2431,.908,-.4956;.6458,-2.017,-.5696;2.0755,-.5523,.0212;3.1267,-1.3428,-.4622;2.389,.6877,.6006;4.453,-.9124,-.3719;2.9034,-2.3068,-.9144;3.712,1.1221,.6928;1.5922,1.3203,.9842;4.7506,.323,.2063;5.2519,-1.5431,-.7539;3.9324,2.0859,1.1451;5.7811,.6609,.2782; 0.000000 3.652984 0.000000 2.012968 1.770821 0.000000 1.181267 4.700119 3.159816 0.000000 1.211629 2.805801 1.035296 2.388701 0.000000 4.359494 1.228851 2.611159 5.349083 3.576165 0.000000 5.804801 2.394050 4.048015 6.752363 5.047486 1.511418 0.000000 4.290955 2.413050 2.949294 5.184399 3.634006 1.512517 2.558294 0.000000 6.442627 3.529259 4.985845 7.222158 5.905769 2.522785 1.543241 2.973947 0.000000 6.441711 3.022166 4.586685 7.457721 5.558781 2.114918 1.100192 2.850476 2.167539 0.000000 6.069091 2.514630 4.281536 7.014677 5.314036 2.137727 1.093748 3.479158 2.199256 1.775781 0.000000 5.140039 3.541858 4.155564 5.803728 4.771193 2.523156 2.973308 1.543415 2.525355 3.394466 3.950072 0.000000 5.037098 3.036848 3.594974 5.989478 4.237181 2.113326 2.846243 1.100140 3.391034 2.698201 3.827218 2.166901 0.000000 3.380057 2.558573 2.362647 4.251730 2.801249 2.148775 3.485856 1.093516 3.954395 3.835076 4.273113 2.195771 1.772751 0.000000 6.459268 4.125054 5.214441 7.173510 5.989028 2.951110 2.555443 2.555771 1.543487 2.828207 3.514645 1.543255 2.825456 3.512865 0.000000 7.507103 4.422850 5.986148 8.295263 6.936466 3.461528 2.167942 3.971299 1.095561 2.472344 2.544224 3.482335 4.215743 4.995611 2.179735 0.000000 6.181392 3.588229 4.937031 6.840272 5.815945 2.827214 2.167428 3.370623 1.097584 3.068720 2.494093 2.789276 4.053396 4.168254 2.170457 1.761845 0.000000 5.522908 4.439564 4.777505 6.095269 5.230087 3.461495 3.970356 2.167123 3.482414 4.219082 4.991639 1.095493 2.472127 2.534106 2.179646 4.326819 3.790981 0.000000 4.759254 3.601327 4.067942 5.266400 4.618774 2.827960 3.370748 2.167515 2.790142 4.056826 4.162621 1.097577 3.068355 2.494190 2.170841 3.791597 2.604700 1.761679 0.000000 6.981997 4.482569 5.593196 7.785606 6.371561 3.253884 2.761929 2.761859 2.147378 2.585132 3.783239 2.146749 2.581600 3.778716 1.099433 2.492955 3.058049 2.491928 3.057972 0.000000 7.500749 5.495972 6.497081 8.054301 7.202118 4.384208 3.908700 3.909706 2.538538 4.212145 4.728454 2.539501 4.210694 4.726328 1.518891 2.763848 2.787079 2.766031 2.788435 2.130363 0.000000 8.717774 6.661392 7.674609 9.287538 8.367335 5.483424 4.891711 4.896201 3.606016 4.932657 5.736144 3.611586 4.934979 5.736679 2.536800 3.528873 4.047055 3.539214 4.052481 2.573130 1.401276 0.000000 7.515687 5.889557 6.776737 7.898873 7.420626 4.947364 4.587473 4.586070 3.140216 5.148132 5.237036 3.137708 5.144808 5.233425 2.547197 3.417414 2.862112 3.414323 2.859735 3.423934 1.404096 2.407582 0.000000 9.776510 7.915319 8.881750 10.238508 9.534853 6.772176 6.171015 6.175845 4.779810 6.274868 6.944277 4.785584 6.277776 6.945401 3.827915 4.604410 5.032171 4.615414 5.038085 3.969118 2.436529 1.397285 2.786764 0.000000 8.961448 6.732356 7.777008 9.626396 8.486176 5.510936 4.878756 4.885056 3.826903 4.676989 5.774368 3.834430 4.681421 5.776268 2.729768 3.686180 4.511059 3.699904 4.517911 2.302154 2.153903 1.087999 3.395137 2.154018 0.000000 8.717215 7.274199 8.114714 8.993101 8.712019 6.342860 5.930211 5.930284 4.436093 6.444067 6.535256 4.435794 6.442308 6.532846 3.832577 4.517553 4.135291 4.517988 4.135292 4.566067 2.435706 2.784263 1.395529 2.412850 3.872251 0.000000 6.749175 5.301476 6.115625 7.080717 6.739410 4.522549 4.325639 4.321329 3.012191 5.080833 4.860753 3.005609 5.075150 4.855383 2.752995 3.498383 2.401332 3.489458 2.393369 3.800973 2.160410 3.396824 1.087263 3.873974 4.298818 2.148825 0.000000 9.780680 8.185968 9.080323 10.110166 9.692855 7.143135 6.616355 6.619145 5.122717 6.932044 7.294195 5.125902 6.932943 7.293838 4.339584 5.023284 5.072991 5.029740 5.076576 4.788186 2.820711 2.420455 2.421883 1.396088 3.403494 1.397831 3.402167 0.000000 10.722353 8.814018 9.791118 11.204170 10.441202 7.637841 6.990194 6.996518 5.663318 6.965275 7.776204 5.670680 6.969915 7.778604 4.690650 5.392348 6.015121 5.406253 6.022483 4.634123 3.416481 2.154502 3.873959 1.087224 2.474755 3.401143 4.961186 2.157708 0.000000 8.947646 7.768354 8.523257 9.101977 9.070480 6.951201 6.609671 6.608402 5.141906 7.237150 7.117611 5.139942 7.234295 7.114282 4.698779 5.261009 4.640267 5.258682 4.638329 5.529542 3.416336 3.871479 2.152601 3.400301 4.959474 1.087239 2.467495 2.158366 4.303143 0.000000 10.727796 9.243166 10.109479 10.992976 10.696243 8.217338 7.681374 7.684551 6.173896 7.998802 8.326858 6.177461 8.000222 8.326961 5.426505 6.021595 6.074773 6.028769 6.078739 5.853326 3.907634 3.407164 3.407542 2.159112 4.302389 2.160115 4.298856 1.086923 2.490535 2.489983 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9896,1.4937,.0668;2.9012,-1.4206,-.6329;4.1329,-.3271,.0176;5.2444,2.6257,-.155;4.8335,.337,.3917;1.7801,-1.45,-.1306;.6861,-2.3265,-.6956;1.3959,-.6227,1.0759;-.6147,-1.527,-.9201;.4957,-3.1214,.0409;1.0406,-2.796,-1.6176;.0858,.1549,.8286;1.2431,-1.3242,1.9095;2.2165,.0469,1.348;-1.0513,-.7747,.355;-1.4072,-2.2091,-1.2473;-.4585,-.806,-1.7327;-.2063,.672,1.7491;.264,.9287,.0709;-1.2136,-1.5249,1.1421;-2.3557,-.0231,.1529;-3.4897,-.3477,.9093;-2.4611,1.0098,-.7924;-4.6953,.3357,.7307;-3.4275,-1.1453,1.6466;-3.6629,1.6955,-.9742;-1.5964,1.2812,-1.393;-4.7862,1.3609,-.2125;-5.562,.066,1.3292;-3.7225,2.4922,-1.7116;-5.7224,1.8946,-.354; 0.9610388 0.2018660 0.1800848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6989,2.4371,-1.203;-3.3873,-.4537,.6063;-4.2968,.5976,-.4904;-4.6901,3.6056,-1.3756;-4.8043,1.2322,-1.1319;-2.2884,-.8878,.2688;-1.4572,-1.7395,1.2005;-1.6734,-.6109,-1.085;-.0124,-1.208,1.3086;-1.4349,-2.7549,.7774;-1.9475,-1.7893,2.1769;-.2257,-.0935,-.9475;-1.6614,-1.565,-1.6325;-2.2997,.0888,-1.6453;.6383,-1.0328,-.0799;.5815,-1.8954,1.921;-.0221,-.2427,1.8308;.2154,.0137,-1.9445;-.2422,.9072,-.497;.6462,-2.0181,-.5678;2.0758,-.5529,.022;3.1268,-1.3422,-.4638;2.3896,.6863,.6031;4.453,-.9116,-.3742;2.9034,-2.3057,-.9172;3.7125,1.1209,.6946;1.5932,1.3183,.9882;4.7509,.3229,.2058;5.2518,-1.5415,-.758;3.9331,2.0841,1.1481;5.7814,.661,.2771; 0.000000 3.653852 0.000000 2.013263 1.770629 0.000000 1.181278 4.701458 3.160169 0.000000 1.211586 2.805594 1.035265 2.388676 0.000000 4.362517 1.228849 2.610829 5.353819 3.575745 0.000000 5.807701 2.394098 4.047761 6.757132 5.047167 1.511411 0.000000 4.296237 2.413054 2.948932 5.192719 3.633404 1.512468 2.558114 0.000000 6.446553 3.528779 4.985219 7.228919 5.905297 2.522647 1.543260 2.973977 0.000000 6.444531 3.022666 4.586572 7.462441 5.558294 2.114965 1.100186 2.849922 2.167580 0.000000 6.070976 2.514713 4.281483 7.017702 5.314034 2.137750 1.093745 3.479065 2.199205 1.775853 0.000000 5.145695 3.541183 4.154517 5.813584 4.770165 2.522858 2.973220 1.543437 2.525440 3.394177 3.950020 0.000000 5.042546 3.037449 3.595335 5.997892 4.237034 2.113432 2.845708 1.100128 3.390677 2.697186 3.826743 2.166925 0.000000 3.386147 2.558683 2.362389 4.260875 2.800665 2.148818 3.485815 1.093511 3.954587 3.834535 4.273235 2.195771 1.772744 0.000000 6.464322 4.124605 5.213646 7.182385 5.988228 2.950977 2.555449 2.555796 1.543451 2.828223 3.514595 1.543265 2.825315 3.512884 0.000000 7.510827 4.422522 5.985621 8.301754 6.936045 3.461418 2.167935 3.971199 1.095565 2.472369 2.544168 3.482382 4.215135 4.995673 2.179686 0.000000 6.185246 3.587298 4.936266 6.846946 5.815647 2.827009 2.167360 3.371016 1.097569 3.068680 2.493848 2.789742 4.053401 4.168943 2.170555 1.761803 0.000000 5.529304 4.439053 4.776557 6.106601 5.229013 3.461269 3.970219 2.167121 3.482434 4.218687 4.991546 1.095495 2.472227 2.533987 2.179608 4.326764 3.791436 0.000000 4.764544 3.600163 4.066370 5.276119 4.617478 2.827569 3.370886 2.167598 2.790541 4.056770 4.162826 1.097590 3.068426 2.494314 2.170949 3.792051 2.605569 1.761626 0.000000 6.987256 4.482756 5.592918 7.794557 6.371030 3.254086 2.762023 2.761898 2.147271 2.585237 3.783262 2.146725 2.581457 3.778653 1.099428 2.492654 3.058050 2.491768 3.058027 0.000000 7.505824 5.495224 6.495872 8.063803 7.200963 4.383986 3.908888 3.909639 2.538758 4.212442 4.728608 2.539346 4.210542 4.726194 1.518925 2.764304 2.787306 2.765762 2.788295 2.130365 0.000000 8.721862 6.660965 7.672877 9.296084 8.365154 5.483353 4.892938 4.895127 3.607494 4.934086 5.737752 3.610093 4.933783 5.735033 2.536824 3.531511 4.048394 3.536541 4.051091 2.573104 1.401286 0.000000 7.521548 5.888333 6.775762 7.909497 7.420222 4.946984 4.586867 4.586883 3.139385 5.147674 5.236041 3.138824 5.145503 5.234621 2.547271 3.416272 2.861187 3.416070 2.860987 3.423968 1.404101 2.407569 0.000000 9.780510 7.914717 8.879786 10.247238 9.532463 6.772055 6.172234 6.174829 4.781228 6.276298 6.945929 4.784239 6.276666 6.943772 3.827963 4.607010 5.033519 4.612962 5.036730 3.969102 2.436561 1.397291 2.786767 0.000000 8.964942 6.732346 7.775210 9.634086 8.483565 5.511048 4.880622 4.883376 3.829012 4.679175 5.776848 3.832251 4.679490 5.773726 2.729796 3.689881 4.512888 3.695925 4.515996 2.302137 2.153923 1.087995 3.395137 2.153992 0.000000 8.722697 7.272937 8.113403 9.003583 8.711181 6.342488 5.929965 5.930759 4.435788 6.443970 6.534755 4.436374 6.442717 6.533552 3.832649 4.517214 4.134935 4.518948 4.135898 4.566087 2.435722 2.784246 1.395533 2.412841 3.872231 0.000000 6.755991 5.300136 6.115335 7.092222 6.740161 4.522254 4.324374 4.323201 3.010443 5.079794 4.858681 3.008115 5.076780 4.858129 2.753252 3.495861 2.399062 3.493047 2.396556 3.801197 2.160500 3.396861 1.087237 3.873949 4.298904 2.148693 0.000000 9.785328 8.184993 9.078559 10.119780 9.691089 7.142878 6.616905 6.618826 5.123358 6.932765 7.294875 5.125447 6.932575 7.293279 4.339650 5.024541 5.073616 5.028907 5.076055 4.788191 2.820743 2.420457 2.421888 1.396091 3.403476 1.397822 3.402069 0.000000 10.725793 8.813571 9.788883 11.212308 10.438256 7.637770 6.991836 6.995037 5.665156 6.967188 7.778512 5.668835 6.968296 7.776238 4.690671 5.395720 6.016858 5.402877 6.020653 4.634074 3.416499 2.154497 3.873957 1.087219 2.474703 3.401137 4.961156 2.157719 0.000000 8.953441 7.766815 8.522076 9.112884 9.070084 6.950715 6.608996 6.609257 5.141126 7.236639 7.116458 5.140994 7.235076 7.115640 4.698830 5.259924 4.639358 5.260469 4.639492 5.529550 3.416332 3.871460 2.152578 3.400303 4.959452 1.087237 2.467269 2.158373 4.303157 0.000000 10.732290 9.242133 10.107576 11.002533 10.694318 8.217068 7.681988 7.684178 6.174595 7.999603 8.327645 6.176958 7.999806 8.326306 5.426573 6.022965 6.075453 6.027851 6.078158 5.853329 3.907667 3.407170 3.407548 2.159117 4.302369 2.160109 4.298730 1.086924 2.490556 2.490004 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.994,1.4924,.0672;2.9,-1.4187,-.6333;4.1308,-.3257,.0191;5.2544,2.6227,-.1567;4.8311,.3375,.3951;1.779,-1.4497,-.1308;.6855,-2.3262,-.6966;1.3942,-.6242,1.0767;-.6154,-1.5268,-.9211;.4949,-3.1216,.0393;1.0403,-2.795,-1.6189;.0843,.1537,.8294;1.2409,-1.3267,1.9093;2.2147,.0451,1.3502;-1.0526,-.7754,.3542;-1.4076,-2.2088,-1.249;-.459,-.8054,-1.7334;-.2083,.6699,1.7502;.263,.9284,.0726;-1.2154,-1.5262,1.1406;-2.3567,-.0232,.1523;-3.4901,-.3457,.9105;-2.4624,1.0086,-.7942;-4.6954,.3385,.7325;-3.4277,-1.1425,1.6488;-3.6638,1.6951,-.9755;-1.5982,1.2788,-1.396;-4.7865,1.3625,-.212;-5.5615,.0704,1.3325;-3.7235,2.4909,-1.7138;-5.7224,1.8968,-.3531; 0.9611968 0.2016850 0.1799833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7005,2.4361,-1.2028;-3.3872,-.4535,.6064;-4.2976,.5968,-.49;-4.6926,3.6047,-1.3752;-4.805,1.2312,-1.1319;-2.2882,-.8874,.2687;-1.457,-1.7393,1.2002;-1.6733,-.61,-1.085;-.0123,-1.2076,1.3084;-1.4346,-2.7545,.7768;-1.9474,-1.7893,2.1766;-.2255,-.093,-.9477;-1.6616,-1.564,-1.6329;-2.2994,.09,-1.645;.6384,-1.0324,-.0801;.5816,-1.895,1.9209;-.0222,-.2423,1.8306;.2156,.0141,-1.9447;-.2419,.9078,-.4972;.6461,-2.0177,-.5679;2.076,-.5528,.0219;3.1269,-1.3426,-.4634;2.39,.6864,.6028;4.4533,-.9123,-.3736;2.9033,-2.3061,-.9167;3.7131,1.1207,.6945;1.5937,1.3187,.9876;4.7513,.3222,.2062;5.2519,-1.5425,-.7571;3.9339,2.0839,1.1479;5.7819,.66,.2776; 0.000000 3.653489 0.000000 2.013303 1.770366 0.000000 1.181284 4.701078 3.160228 0.000000 1.211576 2.805357 1.035304 2.388669 0.000000 4.362357 1.228876 2.610776 5.353744 3.575499 0.000000 5.807617 2.394016 4.047580 6.757217 5.046882 1.511369 0.000000 4.296197 2.413111 2.949189 5.192790 3.633212 1.512466 2.558113 0.000000 6.446893 3.528649 4.985386 7.229516 5.905332 2.522553 1.543244 2.973947 0.000000 6.444190 3.022625 4.586167 7.462281 5.557721 2.114945 1.100185 2.849932 2.167591 0.000000 6.070798 2.514552 4.281135 7.017662 5.313717 2.137695 1.093745 3.479044 2.199190 1.775866 0.000000 5.146584 3.541406 4.155390 5.814732 4.770688 2.522953 2.973237 1.543440 2.525433 3.394051 3.950092 0.000000 5.041911 3.037354 3.594970 5.997422 4.236156 2.113388 2.845827 1.100128 3.390921 2.697331 3.826797 2.166938 0.000000 3.386016 2.558841 2.362951 4.260702 2.800633 2.148871 3.485827 1.093514 3.954454 3.834631 4.273222 2.195700 1.772724 0.000000 6.464979 4.124603 5.214119 7.183380 5.988455 2.950922 2.555337 2.555816 1.543440 2.827983 3.514515 1.543254 2.825544 3.512843 0.000000 7.511101 4.422347 5.985662 8.302311 6.935991 3.461329 2.167896 3.971231 1.095568 2.472427 2.544074 3.482374 4.215505 4.995610 2.179673 0.000000 6.185682 3.587041 4.936490 6.847634 5.815799 2.826802 2.167359 3.370799 1.097581 3.068708 2.493908 2.789708 4.053449 4.168536 2.170624 1.761847 0.000000 5.530364 4.439259 4.777505 6.108008 5.229593 3.461305 3.970151 2.167096 3.482436 4.218407 4.991542 1.095498 2.472067 2.533968 2.179616 4.326763 3.791478 0.000000 4.765857 3.600570 4.067635 5.277669 4.618439 2.827814 3.371122 2.167518 2.790660 4.056850 4.163172 1.097588 3.068359 2.493996 2.171015 3.792137 2.605666 1.761621 0.000000 6.987561 4.482592 5.593043 7.795214 6.370879 3.253896 2.761710 2.761943 2.147215 2.584749 3.782944 2.146705 2.581748 3.778724 1.099420 2.492649 3.058065 2.491742 3.058060 0.000000 7.507022 5.495311 6.496683 8.065473 7.201593 4.383986 3.908776 3.909694 2.538715 4.212139 4.728546 2.539404 4.210757 4.726182 1.518919 2.764150 2.787498 2.765907 2.788443 2.130345 0.000000 8.723174 6.660967 7.673659 9.297966 8.365791 5.483283 4.892571 4.895341 3.607255 4.933476 5.737341 3.610333 4.934163 5.735298 2.536826 3.531033 4.048424 3.537005 4.051393 2.573091 1.401292 0.000000 7.523131 5.888594 6.776898 7.911577 7.421231 4.947116 4.586989 4.586870 3.139484 5.147607 5.236297 3.138805 5.145622 5.234444 2.547274 3.416270 2.861557 3.416098 2.861067 3.423958 1.404106 2.407571 0.000000 9.782187 7.914786 8.880790 10.249583 9.533381 6.772032 6.171897 6.175069 4.780997 6.275705 6.945546 4.784506 6.277050 6.944066 3.827973 4.606497 5.033583 4.613481 5.037075 3.969096 2.436578 1.397298 2.786774 0.000000 8.965974 6.732220 7.775741 9.635672 8.483928 5.510882 4.880083 4.883636 3.828688 4.678363 5.776204 3.832522 4.679943 5.774111 2.729787 3.689317 4.512815 3.696443 4.516301 2.302115 2.153920 1.087996 3.395135 2.154004 0.000000 8.724622 7.273220 8.114706 9.006124 8.712426 6.342625 5.930015 5.930819 4.435807 6.443810 6.534920 4.436447 6.442892 6.533482 3.832660 4.517070 4.135240 4.519127 4.136070 4.566082 2.435738 2.784255 1.395540 2.412850 3.872241 0.000000 6.757521 5.300504 6.116534 7.094157 6.741221 4.522472 4.324734 4.323059 3.010716 5.079975 4.859268 3.007936 5.076770 4.857715 2.753248 3.496099 2.399612 3.492835 2.396429 3.801180 2.160491 3.396852 1.087228 3.873948 4.298891 2.148693 0.000000 9.787277 8.185185 9.079793 10.122420 9.692276 7.142944 6.616750 6.618996 5.123236 6.932371 7.294747 5.125642 6.932867 7.293421 4.339663 5.024176 5.073792 5.029299 5.076347 4.788187 2.820763 2.420466 2.421897 1.396095 3.403489 1.397828 3.402071 0.000000 10.727487 8.813586 9.789841 11.214716 10.439141 7.637705 6.991383 6.995336 5.664857 6.966457 7.777959 5.669156 6.968743 7.776653 4.690680 5.395100 6.016857 5.403494 6.021044 4.634067 3.416515 2.154504 3.873966 1.087222 2.474717 3.401150 4.961157 2.157727 0.000000 8.955573 7.767192 8.523543 9.115651 9.071538 6.950920 6.609163 6.609286 5.141211 7.236601 7.116792 5.141037 7.235207 7.115490 4.698849 5.259864 4.639721 5.260589 4.639626 5.529553 3.416353 3.871472 2.152594 3.400310 4.959464 1.087240 2.467286 2.158375 4.303167 0.000000 10.734425 9.242346 10.108907 11.005421 10.695640 8.217145 7.681823 7.684368 6.174462 7.999191 8.327503 6.177172 8.000111 8.326478 5.426587 6.022571 6.075623 6.028276 6.078467 5.853328 3.907688 3.407182 3.407559 2.159124 4.302387 2.160116 4.298735 1.086926 2.490569 2.490002 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9952,1.4914,.0672;2.8998,-1.4183,-.6336;4.1313,-.3265,.0189;5.2564,2.6214,-.1568;4.8315,.3366,.3954;1.7789,-1.4491,-.1309;.6853,-2.3257,-.6964;1.3942,-.6232,1.0764;-.6154,-1.5262,-.9211;.4948,-3.1209,.0396;1.0402,-2.7946,-1.6186;.0841,.1544,.8293;1.2413,-1.3256,1.9093;2.2145,.0463,1.3496;-1.0527,-.7749,.3542;-1.4077,-2.2082,-1.249;-.4589,-.8049,-1.7334;-.2084,.6704,1.7503;.2627,.9292,.0727;-1.2153,-1.5258,1.1406;-2.357,-.023,.1524;-3.4904,-.3461,.9103;-2.4629,1.0089,-.7938;-4.6959,.3377,.7323;-3.4278,-1.143,1.6484;-3.6645,1.695,-.9752;-1.5987,1.2796,-1.3955;-4.7872,1.3619,-.212;-5.5621,.0691,1.332;-3.7244,2.491,-1.7134;-5.7233,1.8959,-.3531; 0.9617899 0.2016209 0.1799494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7004,2.4272,-1.2103;-3.3897,-.4546,.6078;-4.3011,.5869,-.4956;-4.6911,3.5961,-1.3808;-4.8033,1.2218,-1.1424;-2.2888,-.8845,.2705;-1.4567,-1.7351,1.2024;-1.6742,-.604,-1.0822;-.0116,-1.2066,1.3105;-1.4369,-2.7507,.7798;-1.9465,-1.7834,2.1792;-.2256,-.0897,-.9436;-1.6646,-1.5558,-1.6338;-2.2976,.0993,-1.6406;.6378,-1.0314,-.0782;.5814,-1.8958,1.9219;-.0195,-.2421,1.8343;.2149,.0181,-1.9408;-.2401,.9109,-.492;.6435,-2.0163,-.5666;2.0761,-.5537,.0229;3.1257,-1.3418,-.4679;2.3919,.6831,.6076;4.4524,-.912,-.3797;2.901,-2.3035,-.9243;3.7152,1.1172,.6981;1.5964,1.3153,.9942;4.7522,.3201,.2046;5.2499,-1.541,-.7675;3.937,2.079,1.1539;5.783,.6576,.2747; 0.000000 3.650751 0.000000 2.014121 1.770043 0.000000 1.181297 4.696391 3.160786 0.000000 1.211658 2.805636 1.036086 2.388836 0.000000 4.356126 1.229138 2.607993 5.345432 3.571464 0.000000 5.802348 2.393743 4.045500 6.749508 5.043895 1.511405 0.000000 4.285136 2.412865 2.943358 5.179939 3.623320 1.512041 2.558532 0.000000 6.445456 3.531491 4.987920 7.225458 5.905436 2.524104 1.542486 2.975288 0.000000 6.435957 3.019173 4.579355 7.452520 5.550514 2.113730 1.100202 2.851671 2.167354 0.000000 6.066421 2.513522 4.279884 7.010363 5.312729 2.137350 1.093804 3.478776 2.198036 1.775807 0.000000 5.140966 3.542879 4.155535 5.806650 4.765976 2.522389 2.971200 1.543349 2.524725 3.393885 3.947397 0.000000 5.025855 3.035445 3.583012 5.980415 4.219921 2.113429 2.849464 1.100099 3.394579 2.702881 3.830176 2.167058 0.000000 3.373027 2.560291 2.358538 4.245434 2.790405 2.149486 3.486388 1.093238 3.954820 3.836941 4.273023 2.194285 1.772007 0.000000 6.460600 4.126062 5.214031 7.176874 5.984508 2.950925 2.553772 2.556515 1.542967 2.827842 3.512807 1.543094 2.827670 3.512321 0.000000 7.509699 4.424214 5.987259 8.298644 6.935666 3.462323 2.167291 3.972505 1.095595 2.471591 2.543444 3.481979 4.219358 4.996060 2.179598 0.000000 6.189132 3.592753 4.944523 6.847821 5.821340 2.829808 2.166486 3.372654 1.097595 3.068219 2.491563 2.789718 4.057045 4.169117 2.170842 1.761612 0.000000 5.522482 4.439938 4.775683 6.097969 5.221961 3.460246 3.968336 2.166309 3.481696 4.218653 4.989163 1.095504 2.470582 2.531772 2.179361 4.326397 3.791332 0.000000 4.765453 3.604814 4.073979 5.273727 4.619793 2.828804 3.369299 2.167922 2.790147 4.056777 4.160082 1.097947 3.068779 2.492348 2.171249 3.791945 2.605679 1.761637 0.000000 6.979629 4.481625 5.588440 7.785832 6.362660 3.252634 2.760222 2.762562 2.146606 2.584619 3.781715 2.146852 2.584191 3.778796 1.099338 2.492162 3.057991 2.492144 3.058515 0.000000 7.505117 5.497920 6.499130 8.061395 7.199692 4.384368 3.907290 3.909994 2.538156 4.211989 4.726803 2.539143 4.212042 4.724751 1.518909 2.764270 2.787375 2.765343 2.788305 2.130498 0.000000 8.718032 6.663005 7.673253 9.290804 8.360361 5.483713 4.893118 4.894944 3.608781 4.935531 5.738414 3.609066 4.934768 5.732795 2.537323 3.534326 4.049895 3.534320 4.050145 2.574147 1.401344 0.000000 7.526417 5.892518 6.784034 7.912545 7.424483 4.947719 4.583972 4.587478 3.137150 5.145940 5.232137 3.139277 5.146991 5.233292 2.546926 3.414064 2.859294 3.417024 2.861501 3.423820 1.404046 2.407395 0.000000 9.778225 7.917332 8.881720 10.243503 9.529030 6.772548 6.172335 6.174410 4.782321 6.277723 6.946476 4.783107 6.277328 6.940904 3.828400 4.609769 5.034729 4.610684 5.035366 3.970214 2.436706 1.397386 2.786565 0.000000 8.957747 6.733420 7.772280 9.625638 8.475271 5.511301 4.882079 4.883123 3.831450 4.682021 5.779270 3.830985 4.680447 5.771655 2.730576 3.694233 4.515307 3.692921 4.514988 2.303642 2.153923 1.087943 3.394948 2.154033 0.000000 8.728083 7.277260 8.122026 9.007357 8.715609 6.343277 5.927700 5.930987 4.434375 6.442933 6.531602 4.436391 6.443896 6.531430 3.832661 4.516217 4.133583 4.519219 4.135526 4.566541 2.436043 2.784510 1.395585 2.413003 3.872442 0.000000 6.763571 5.305048 6.126282 7.097604 6.747567 4.523020 4.320801 4.323404 3.007593 5.077345 4.853689 3.008186 5.077744 4.856423 2.752450 3.493085 2.396325 3.493681 2.396864 3.800468 2.160230 3.396567 1.087143 3.873652 4.298601 2.148514 0.000000 9.787340 8.188619 9.084253 10.120323 9.691923 7.143561 6.615810 6.618713 5.123180 6.932945 7.293561 5.124902 6.933477 7.290641 4.339898 5.025396 5.073533 5.027963 5.075082 4.789046 2.821003 2.420664 2.421786 1.396193 3.403621 1.397898 3.401848 0.000000 10.721493 8.815641 9.788984 11.206675 10.432620 7.638078 6.992580 6.994248 5.666819 6.969314 7.780113 5.667305 6.968538 7.772924 4.691109 5.399426 6.018560 5.399824 6.018916 4.635254 3.416545 2.154445 3.873749 1.087214 2.474562 3.401351 4.960853 2.157908 0.000000 8.961851 7.771622 8.533103 9.119796 9.077417 6.951469 6.606116 6.609336 5.139132 7.234960 7.112293 5.141026 7.236018 7.113310 4.698636 5.258170 4.637259 5.261008 4.639071 5.529775 3.416586 3.871699 2.152700 3.400496 4.959638 1.087213 2.467183 2.158511 4.303455 0.000000 10.734906 9.245948 10.113779 11.003776 10.695590 8.217793 7.681041 7.683887 6.174564 7.999948 8.326531 6.176277 8.000485 8.323299 5.426843 6.024099 6.075442 6.026683 6.076955 5.854258 3.907949 3.407382 3.407524 2.159222 4.302516 2.160194 4.298599 1.086946 2.490816 2.490214 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9934,1.4898,.0677;2.9026,-1.4199,-.6328;4.1337,-.3311,.0246;5.2522,2.6193,-.1622;4.8293,.3371,.4029;1.781,-1.4457,-.1308;.6869,-2.3236,-.6933;1.3975,-.6134,1.072;-.6156,-1.5286,-.9185;.4998,-3.1177,.0449;1.0413,-2.7939,-1.6151;.0852,.1597,.8229;1.2485,-1.3104,1.91;2.2155,.0607,1.3398;-1.051,-.7734,.3546;-1.4069,-2.2138,-1.2421;-.4623,-.8108,-1.7346;-.2063,.6793,1.7422;.2607,.932,.0625;-1.2105,-1.5217,1.144;-2.3569,-.0244,.1526;-3.4875,-.3427,.917;-2.4669,1.0013,-.7999;-4.6938,.3398,.7391;-3.422,-1.1347,1.6601;-3.6692,1.6862,-.9814;-1.6043,1.2699,-1.4046;-4.7891,1.3575,-.212;-5.5574,.075,1.3441;-3.7318,2.4778,-1.7241;-5.7258,1.8906,-.3528; 0.9635600 0.2016220 0.1800560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7153,2.4276,-1.2058;-3.388,-.4528,.606;-4.3025,.5914,-.4925;-4.7143,3.5964,-1.3774;-4.8121,1.2218,-1.1365;-2.2874,-.8833,.2689;-1.4563,-1.7358,1.1998;-1.6718,-.6024,-1.0838;-.0112,-1.2054,1.3084;-1.4346,-2.7508,.7757;-1.9468,-1.7865,2.1761;-.2233,-.088,-.9461;-1.662,-1.5548,-1.6345;-2.2973,.1002,-1.6415;.6395,-1.0299,-.0801;.5822,-1.8937,1.9203;-.0202,-.2404,1.8312;.2177,.0197,-1.9431;-.2378,.9121,-.4943;.6453,-2.0147,-.569;2.0779,-.553,.0221;3.1273,-1.3447,-.4634;2.3942,.6853,.6035;4.4545,-.917,-.3733;2.9019,-2.3075,-.917;3.7181,1.117,.6955;1.5991,1.319,.9886;4.7549,.3168,.2069;5.252,-1.5486,-.7568;3.9407,2.0796,1.1493;5.7861,.6526,.2786; 0.000000 3.652584 0.000000 2.012663 1.770157 0.000000 1.181269 4.699855 3.159453 0.000000 1.211637 2.805159 1.035316 2.388709 0.000000 4.362506 1.228873 2.610557 5.354168 3.575007 0.000000 5.808828 2.393778 4.047334 6.759334 5.046547 1.511357 0.000000 4.296348 2.413084 2.948793 5.193495 3.632071 1.512512 2.558502 0.000000 6.453578 3.530180 4.988680 7.238044 5.909117 2.523003 1.543142 2.973920 0.000000 6.442489 3.020815 4.583000 7.461820 5.553932 2.114667 1.100218 2.851270 2.167483 0.000000 6.071285 2.514120 4.280768 7.018614 5.313487 2.137540 1.093750 3.479143 2.199257 1.775734 0.000000 5.154999 3.543650 4.160232 5.824915 4.775905 2.523795 2.973302 1.543356 2.525207 3.394486 3.950107 0.000000 5.036431 3.035300 3.589233 5.993049 4.228541 2.113041 2.847508 1.100160 3.392382 2.700253 3.828208 2.166891 0.000000 3.384302 2.558654 2.362745 4.258503 2.799552 2.148716 3.485853 1.093546 3.953833 3.836069 4.272728 2.195546 1.772727 0.000000 6.472639 4.125986 5.217439 7.193592 5.992146 2.951255 2.555059 2.555847 1.543415 2.827619 3.514402 1.543226 2.826428 3.512769 0.000000 7.517299 4.423305 5.988114 8.310715 6.938948 3.461621 2.167801 3.971518 1.095569 2.472264 2.544105 3.482223 4.217617 4.995347 2.179675 0.000000 6.195645 3.590036 4.942648 6.859313 5.823062 2.827508 2.167387 3.369976 1.097602 3.068724 2.494235 2.788950 4.054002 4.166664 2.170615 1.761904 0.000000 5.538570 4.440978 4.781576 6.118541 5.233980 3.461842 3.970172 2.167006 3.482290 4.218804 4.991528 1.095501 2.471422 2.534267 2.179632 4.326740 3.790816 0.000000 4.780242 3.605136 4.077300 5.293731 4.629508 2.829643 3.371362 2.167449 2.790181 4.057360 4.163373 1.097560 3.068261 2.493320 2.170870 3.791487 2.604536 1.761548 0.000000 6.991056 4.481836 5.592670 7.801385 6.370230 3.253107 2.760913 2.761967 2.147206 2.583775 3.782314 2.146751 2.582748 3.779079 1.099428 2.493027 3.058081 2.491987 3.058000 0.000000 7.519255 5.497878 6.502611 8.081410 7.208636 4.384769 3.908509 3.909743 2.538671 4.211407 4.728545 2.539499 4.211318 4.726129 1.518899 2.763703 2.787951 2.765967 2.788503 2.130309 0.000000 8.734262 6.662399 7.677963 9.313385 8.371019 5.483466 4.891643 4.895673 3.606809 4.931876 5.736552 3.610888 4.934936 5.735981 2.536806 3.530037 4.048610 3.537955 4.051911 2.573034 1.401295 0.000000 7.540176 5.893142 6.786453 7.932746 7.432793 4.948796 4.587376 4.586748 3.139778 5.147490 5.237109 3.138572 5.145889 5.233775 2.547272 3.416019 2.862461 3.415489 2.860797 3.423941 1.404110 2.407570 0.000000 9.796131 7.916976 8.886748 10.268619 9.540788 6.772524 6.171072 6.175414 4.780596 6.274101 6.944886 4.785056 6.277700 6.944724 3.827961 4.605384 5.033923 4.614359 5.037660 3.969040 2.436592 1.397299 2.786788 0.000000 8.973665 6.732171 7.777388 9.647487 8.485902 5.510367 4.878671 4.884098 3.828024 4.676226 5.774811 3.833257 4.680933 5.775245 2.729751 3.688231 4.512728 3.697859 4.516939 2.302034 2.153911 1.087996 3.395129 2.154006 0.000000 8.743852 7.277977 8.125132 9.030443 8.725352 6.344303 5.930233 5.930793 4.435957 6.443389 6.535579 4.436402 6.443130 6.533024 3.832652 4.516544 4.136110 4.518786 4.136066 4.566046 2.435739 2.784237 1.395544 2.412843 3.872223 0.000000 6.776148 5.306284 6.127956 7.116386 6.754930 4.524758 4.325741 4.322733 3.011352 5.080560 4.860814 3.007315 5.076872 4.856408 2.753259 3.496260 2.400786 3.491634 2.395581 3.801186 2.160491 3.396848 1.087221 3.873955 4.298881 2.148697 0.000000 9.804847 8.188847 9.088467 10.145434 9.703118 7.144096 6.616444 6.619178 5.123108 6.931314 7.294754 5.125931 6.933286 7.293560 4.339663 5.023306 5.074436 5.029594 5.076707 4.788148 2.820783 2.420464 2.421919 1.396094 3.403488 1.397834 3.402088 0.000000 10.740486 8.815127 9.794764 11.233061 10.445327 7.637887 6.990265 6.995802 5.664314 6.964475 7.776914 5.669866 6.969494 7.777662 4.690671 5.393826 6.017075 5.404711 6.021787 4.634010 3.416534 2.154514 3.873984 1.087225 2.474731 3.401146 4.961168 2.157723 0.000000 8.977431 7.772917 8.535854 9.142942 9.086947 6.953004 6.609697 6.609188 5.141499 7.236502 7.117865 5.140862 7.235325 7.114729 4.698852 5.259467 4.640717 5.259977 4.639478 5.529530 3.416358 3.871456 2.152600 3.400300 4.959448 1.087242 2.467298 2.158369 4.303156 0.000000 10.753317 9.246247 10.118228 11.030240 10.707420 8.218368 7.681509 7.684572 6.174321 7.998069 8.327509 6.177487 8.000498 8.326655 5.426589 6.021645 6.076286 6.028603 6.078870 5.853289 3.907710 3.407185 3.407581 2.159128 4.302392 2.160126 4.298751 1.086927 2.490568 2.489995 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0066,1.4834,.0675;2.8997,-1.4169,-.6329;4.1341,-.3297,.0211;5.274,2.6114,-.1595;4.8359,.3308,.3995;1.7782,-1.4439,-.1313;.6845,-2.322,-.6943;1.3938,-.6131,1.0727;-.6171,-1.5244,-.9197;.4953,-3.1158,.0437;1.0392,-2.7929,-1.6156;.082,.1615,.8255;1.2438,-1.3124,1.9088;2.2136,.0589,1.3415;-1.054,-.7709,.3545;-1.4089,-2.208,-1.2454;-.4621,-.8046,-1.7336;-.21,.6795,1.7455;.258,.9345,.0665;-1.214,-1.5202,1.1429;-2.3599,-.022,.1528;-3.4919,-.3462,.9124;-2.4689,1.0081,-.7952;-4.699,.3347,.7344;-3.4269,-1.1417,1.6518;-3.6722,1.6913,-.9765;-1.6059,1.2794,-1.3982;-4.7934,1.3571,-.2116;-5.5641,.0653,1.3354;-3.7346,2.4859,-1.716;-5.7308,1.8889,-.3527; 0.9662598 0.2010222 0.1796185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7174,2.428,-1.2068;-3.3871,-.4515,.6072;-4.3022,.5928,-.4914;-4.7204,3.5967,-1.3781;-4.8095,1.2218,-1.1386;-2.2871,-.8829,.2694;-1.4559,-1.736,1.1997;-1.6718,-.6025,-1.0836;-.011,-1.2053,1.3084;-1.4342,-2.7507,.7751;-1.9463,-1.7871,2.176;-.2232,-.088,-.9462;-1.6621,-1.555,-1.6339;-2.2972,.1,-1.6415;.6396,-1.0299,-.0801;.5824,-1.8934,1.9204;-.0202,-.2402,1.8312;.2176,.0195,-1.9433;-.2379,.9122,-.4946;.6453,-2.0146,-.5689;2.0781,-.5531,.022;3.1274,-1.3447,-.4637;2.3945,.685,.6038;4.4546,-.9172,-.3734;2.9019,-2.3074,-.9176;3.7185,1.1166,.6959;1.5995,1.3186,.9891;4.7551,.3163,.2072;5.2521,-1.5489,-.7571;3.9412,2.079,1.1501;5.7865,.652,.2791; 0.000000 3.653958 0.000000 2.012997 1.770504 0.000000 1.181267 4.701821 3.159907 0.000000 1.211595 2.805466 1.035309 2.388650 0.000000 4.364312 1.228902 2.610940 5.357436 3.574121 0.000000 5.810903 2.393804 4.047706 6.763085 5.045978 1.511301 0.000000 4.298205 2.413215 2.949308 5.197510 3.629854 1.512511 2.558254 0.000000 6.455766 3.529572 4.988649 7.242582 5.907922 2.522710 1.543137 2.973757 0.000000 6.444059 3.021325 4.583475 7.464935 5.552948 2.114691 1.100210 2.850584 2.167532 0.000000 6.073615 2.514146 4.281218 7.022292 5.313892 2.137509 1.093750 3.479012 2.199214 1.775823 0.000000 5.157172 3.543361 4.160405 5.830020 4.773531 2.523714 2.973245 1.543385 2.525181 3.393965 3.950199 0.000000 5.038032 3.035781 3.590098 5.996618 4.226349 2.113064 2.846869 1.100154 3.392027 2.699047 3.827583 2.166907 0.000000 3.386183 2.559027 2.363459 4.262502 2.796961 2.148869 3.485797 1.093536 3.953782 3.835477 4.272892 2.195522 1.772667 0.000000 6.474837 4.125644 5.217609 7.198593 5.990185 2.951119 2.554918 2.555790 1.543391 2.827176 3.514284 1.543218 2.826260 3.512702 0.000000 7.519465 4.422787 5.988134 8.315185 6.937913 3.461401 2.167770 3.971400 1.095574 2.472527 2.543861 3.482219 4.217305 4.995312 2.179680 0.000000 6.197723 3.588703 4.942015 6.863885 5.821820 2.826830 2.167372 3.369664 1.097612 3.068777 2.494333 2.788900 4.053569 4.166507 2.170683 1.761958 0.000000 5.540555 4.440804 4.781809 6.123729 5.231104 3.461776 3.970012 2.167006 3.482277 4.218063 4.991516 1.095506 2.471456 2.534110 2.179647 4.326757 3.790863 0.000000 4.782397 3.604347 4.076910 5.299107 4.627112 2.829380 3.371521 2.167358 2.790348 4.057108 4.163775 1.097580 3.068201 2.493215 2.171043 3.791665 2.604679 1.761606 0.000000 6.993012 4.481804 5.593059 7.805955 6.368134 3.253056 2.760558 2.761874 2.147131 2.583040 3.781886 2.146718 2.582523 3.778901 1.099414 2.493034 3.058087 2.491935 3.058103 0.000000 7.521661 5.497348 6.502667 8.087067 7.206606 4.384586 3.908377 3.909760 2.538614 4.210987 4.728442 2.539564 4.211248 4.726156 1.518889 2.763586 2.788151 2.766156 2.788815 2.130298 0.000000 8.736527 6.662075 7.678152 9.318936 8.368771 5.483373 4.891504 4.895671 3.606856 4.931437 5.736379 3.610892 4.934862 5.735905 2.536837 3.530098 4.048911 3.538007 4.052134 2.573091 1.401301 0.000000 7.542939 5.892284 6.786340 7.939034 7.431110 4.948509 4.587209 4.586917 3.139498 5.147086 5.236997 3.138846 5.145983 5.234098 2.547244 3.415512 2.862421 3.416065 2.861365 3.423920 1.404116 2.407571 0.000000 9.798570 7.916533 8.886894 10.274588 9.538587 6.772403 6.170906 6.175500 4.780562 6.273657 6.944673 4.785158 6.277737 6.944781 3.827995 4.605276 5.034178 4.614609 5.037978 3.969110 2.436613 1.397313 2.786793 0.000000 8.975646 6.732094 7.777693 9.652534 8.483492 5.510360 4.878561 4.883991 3.828204 4.675801 5.774637 3.833129 4.680736 5.774970 2.729794 3.688564 4.513102 3.697624 4.517018 2.302114 2.153909 1.087998 3.395129 2.154027 0.000000 8.746697 7.277089 8.125011 9.037022 8.723664 6.344024 5.930040 5.931013 4.435678 6.442967 6.535408 4.436701 6.443299 6.533409 3.832646 4.515998 4.136089 4.519439 4.136623 4.566061 2.435764 2.784257 1.395552 2.412858 3.872245 0.000000 6.779084 5.305211 6.127712 7.122820 6.753593 4.524383 4.325558 4.322942 3.010927 5.080174 4.860731 3.007665 5.076989 4.856882 2.753185 3.495573 2.400473 3.492316 2.396294 3.801110 2.160465 3.396825 1.087203 3.873942 4.298853 2.148692 0.000000 9.807555 8.188149 9.088479 10.151872 9.701170 7.143886 6.616239 6.619361 5.122922 6.930857 7.294524 5.126160 6.933428 7.293826 4.339675 5.022914 5.074544 5.030114 5.077169 4.788192 2.820805 2.420480 2.421923 1.396099 3.403509 1.397842 3.402080 0.000000 10.742832 8.814798 9.794986 11.238925 10.443009 7.637809 6.990095 6.995871 5.664324 6.964024 7.776666 5.669934 6.969520 7.777659 4.690715 5.393805 6.017369 5.404882 6.022062 4.634098 3.416554 2.154528 3.873991 1.087228 2.474756 3.401164 4.961157 2.157733 0.000000 8.980455 7.771881 8.535651 9.149801 9.085533 6.952690 6.609495 6.609484 5.141148 7.236095 7.117695 5.141246 7.235574 7.115274 4.698849 5.258784 4.640584 5.260778 4.640124 5.529544 3.416392 3.871481 2.152624 3.400315 4.959475 1.087247 2.467325 2.158375 4.303173 0.000000 10.756090 9.245509 10.118228 11.036849 10.705502 8.218152 7.681286 7.684787 6.174113 7.997602 8.327247 6.177742 8.000683 8.326973 5.426604 6.021209 6.076371 6.029176 6.079351 5.853341 3.907735 3.407205 3.407588 2.159136 4.302420 2.160132 4.298749 1.086930 2.490582 2.489992 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.009,1.4824,.0676;2.8985,-1.4166,-.6343;4.1337,-.3297,.0195;5.2805,2.6093,-.1601;4.8335,.331,.4013;1.7774,-1.444,-.1318;.6835,-2.3224,-.6937;1.3935,-.6134,1.0725;-.6179,-1.5244,-.9194;.4941,-3.1155,.0449;1.0377,-2.7939,-1.6149;.0818,.1616,.8255;1.2433,-1.3126,1.9085;2.2134,.0584,1.3414;-1.0544,-.7705,.3547;-1.4099,-2.2077,-1.2451;-.4624,-.8047,-1.7334;-.2099,.6797,1.7455;.2581,.9346,.0665;-1.2145,-1.5198,1.1432;-2.3602,-.0215,.153;-3.4922,-.3453,.9129;-2.4693,1.0081,-.7955;-4.6993,.3357,.7347;-3.4272,-1.1404,1.6526;-3.6725,1.6914,-.977;-1.6064,1.279,-1.3988;-4.7937,1.3576,-.2118;-5.5643,.0666,1.3359;-3.735,2.4855,-1.717;-5.7311,1.8894,-.3531; 0.9664712 0.2009302 0.1795616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7264,2.4307,-1.2115;-3.3834,-.4451,.6099;-4.2984,.5999,-.4888;-4.7402,3.5991,-1.3844;-4.8052,1.2237,-1.1417;-2.2857,-.8814,.2703;-1.4556,-1.7358,1.2005;-1.6711,-.6039,-1.0835;-.0095,-1.2076,1.3084;-1.4364,-2.751,.7768;-1.9453,-1.7848,2.1774;-.2229,-.0886,-.9452;-1.6604,-1.5575,-1.632;-2.2959,.0969,-1.6438;.6403,-1.031,-.0803;.5835,-1.8973,1.9189;-.0169,-.2432,1.8325;.2179,.0207,-1.9421;-.2394,.9107,-.4916;.6462,-2.0155,-.5696;2.0787,-.5535,.0215;3.128,-1.3443,-.4656;2.395,.684,.6047;4.4552,-.9168,-.3749;2.9025,-2.3064,-.9208;3.719,1.1154,.6977;1.5998,1.317,.9907;4.7557,.3156,.2081;5.2526,-1.5479,-.7595;3.9418,2.0772,1.153;5.787,.6511,.2808; 0.000000 3.659448 0.000000 2.014288 1.770990 0.000000 1.181252 4.708953 3.161140 0.000000 1.211544 2.806174 1.035511 2.388665 0.000000 4.372923 1.228997 2.611746 5.370079 3.573909 0.000000 5.820287 2.393945 4.048545 6.777338 5.046230 1.511443 0.000000 4.308139 2.413446 2.950547 5.213065 3.628543 1.512476 2.558196 0.000000 6.467999 3.528708 4.989063 7.261843 5.908624 2.522894 1.543329 2.974221 0.000000 6.451879 3.022468 4.584845 7.477278 5.552227 2.114982 1.100180 2.850545 2.168123 0.000000 6.081853 2.513880 4.281572 7.034477 5.314684 2.137464 1.093773 3.478880 2.198949 1.775945 0.000000 5.167114 3.540340 4.158376 5.847975 4.770548 2.522165 2.972732 1.543315 2.525107 3.395019 3.948911 0.000000 5.048037 3.038462 3.594512 6.011474 4.226749 2.113540 2.845534 1.100149 3.390229 2.697596 3.826762 2.166940 0.000000 3.397105 2.560386 2.365804 4.278724 2.796102 2.149678 3.486463 1.093436 3.955320 3.835195 4.273756 2.195422 1.772342 0.000000 6.485680 4.124303 5.217050 7.217254 5.988627 2.950816 2.555508 2.555631 1.543409 2.829538 3.514391 1.543095 2.824587 3.512574 0.000000 7.531681 4.422510 5.988832 8.334565 6.938743 3.461595 2.168013 3.971194 1.095569 2.472522 2.544480 3.482074 4.214219 4.996116 2.179640 0.000000 6.212434 3.587272 4.942669 6.886286 5.824494 2.827592 2.167340 3.371800 1.097605 3.068974 2.492832 2.789570 4.053522 4.170605 2.170562 1.761883 0.000000 5.548672 4.438382 4.779643 6.140000 5.226817 3.460801 3.970218 2.166979 3.482263 4.220423 4.990933 1.095500 2.472870 2.532644 2.179599 4.326670 3.791056 0.000000 4.791837 3.596705 4.070908 5.318117 4.622459 2.824860 3.368506 2.166608 2.789221 4.055839 4.159212 1.097605 3.067885 2.493836 2.170962 3.791139 2.604244 1.762163 0.000000 7.003218 4.482697 5.594264 7.823151 6.366893 3.253894 2.762084 2.761586 2.146974 2.586706 3.783463 2.146919 2.580473 3.777881 1.099424 2.492067 3.057870 2.492699 3.058278 0.000000 7.532257 5.494746 6.500632 8.106726 7.204127 4.383817 3.908903 3.909514 2.538631 4.213737 4.728239 2.539301 4.209850 4.725853 1.518942 2.764330 2.787014 2.765500 2.789404 2.130452 0.000000 8.746289 6.660568 7.676695 9.337574 8.365813 5.483112 4.892767 4.894981 3.606959 4.935256 5.737407 3.610417 4.932997 5.734454 2.536743 3.530776 4.047728 3.537170 4.052752 2.573080 1.401281 0.000000 7.554054 5.887695 6.782677 7.960283 7.428594 4.946925 4.586767 4.587137 3.139316 5.148701 5.235143 3.138904 5.145251 5.235014 2.547412 3.416453 2.860864 3.415523 2.862392 3.424143 1.404173 2.407652 0.000000 9.808540 7.914280 8.884782 10.294147 9.535461 6.771869 6.171781 6.175072 4.780387 6.277124 6.945055 4.784984 6.276270 6.943766 3.827936 4.605740 5.032490 4.614096 5.039128 3.969101 2.436582 1.397311 2.786862 0.000000 8.984688 6.732009 7.777313 9.669657 8.480527 5.510680 4.880491 4.882896 3.828461 4.680410 5.776863 3.832423 4.678325 5.772572 2.729600 3.689068 4.512276 3.696710 4.517274 2.301964 2.153905 1.088024 3.395222 2.154064 0.000000 8.757802 7.272298 8.121073 9.058825 8.721026 6.342441 5.929499 5.931366 4.435193 6.444640 6.533327 4.437020 6.442768 6.534433 3.832754 4.516512 4.134030 4.519289 4.138218 4.566215 2.435764 2.784304 1.395550 2.412914 3.872318 0.000000 6.790448 5.299251 6.123043 7.144551 6.751238 4.522108 4.324314 4.323279 3.010721 5.080670 4.857671 3.007627 5.076443 4.858576 2.753303 3.496641 2.399261 3.491597 2.396826 3.801264 2.160495 3.396897 1.087262 3.874072 4.298904 2.148851 0.000000 9.818254 8.184397 9.085311 10.172993 9.698281 7.142725 6.616182 6.619441 5.122318 6.933255 7.293328 5.126399 6.932586 7.294015 4.339649 5.023034 5.072298 5.030076 5.078813 4.788217 2.820729 2.420464 2.421903 1.396118 3.403539 1.397829 3.402187 0.000000 10.752375 8.813170 9.793286 11.257859 10.439701 7.637538 6.991285 6.995261 5.664163 6.967910 7.777637 5.669687 6.967872 7.776118 4.690604 5.394144 6.015694 5.404365 6.023167 4.634025 3.416506 2.154509 3.874039 1.087206 2.474785 3.401199 4.961266 2.157757 0.000000 8.991792 7.766243 8.531002 9.172314 9.083105 6.950849 6.608581 6.610153 5.140678 7.237259 7.114872 5.141770 7.235432 7.117044 4.699055 5.259388 4.638604 5.260774 4.641906 5.529771 3.416445 3.871537 2.152670 3.400346 4.959557 1.087255 2.467592 2.158337 4.303172 0.000000 10.766835 9.241518 10.114842 11.058309 10.702589 8.216924 7.681086 7.684980 6.173375 7.999890 8.325792 6.178113 8.000002 8.327340 5.426571 6.021136 6.073934 6.029336 6.081210 5.853346 3.907652 3.407171 3.407555 2.159118 4.302434 2.160101 4.298868 1.086924 2.490580 2.489907 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0192,1.4795,.0682;2.8937,-1.4144,-.638;4.1301,-.3271,.0143;5.3024,2.6035,-.1596;4.8295,.3305,.4024;1.7741,-1.4447,-.132;.68,-2.3242,-.6924;1.3911,-.615,1.0732;-.6222,-1.5269,-.917;.4924,-3.1177,.0463;1.0335,-2.7951,-1.6142;.0807,.1612,.8243;1.2392,-1.3145,1.9086;2.2111,.0558,1.344;-1.0569,-.7704,.356;-1.4146,-2.211,-1.24;-.4683,-.809,-1.7329;-.2102,.6822,1.743;.2589,.9314,.0628;-1.2175,-1.5182,1.1457;-2.3618,-.0197,.1538;-3.4936,-.3404,.9153;-2.4703,1.0079,-.797;-4.7001,.3412,.736;-3.4289,-1.1339,1.6569;-3.673,1.6916,-.9798;-1.6072,1.2766,-1.4012;-4.7942,1.3604,-.2135;-5.565,.0745,1.3383;-3.7352,2.4841,-1.7215;-5.7313,1.8925,-.3559; 0.9666493 0.2005748 0.1793131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7221,2.4264,-1.2121;-3.3858,-.4493,.6101;-4.302,.5957,-.4877;-4.7319,3.5948,-1.3858;-4.8056,1.2197,-1.1425;-2.2866,-.8816,.271;-1.4554,-1.7361,1.2;-1.6719,-.6005,-1.0822;-.0102,-1.2061,1.3086;-1.4343,-2.7505,.7745;-1.9453,-1.7878,2.1765;-.2231,-.0866,-.9448;-1.6626,-1.5527,-1.6332;-2.2973,.1024,-1.6394;.6398,-1.0295,-.0801;.5833,-1.8952,1.9195;-.0187,-.2416,1.8324;.2173,.022,-1.942;-.2376,.9132,-.492;.6451,-2.0138,-.5698;2.0785,-.5532,.0219;3.1273,-1.3447,-.4649;2.3955,.6843,.6047;4.4548,-.9178,-.3745;2.9014,-2.3069,-.9197;3.7196,1.1152,.697;1.6007,1.3178,.9908;4.7559,.315,.2073;5.2518,-1.5494,-.759;3.9428,2.0771,1.1521;5.7873,.6502,.2793; 0.000000 3.657313 0.000000 2.013087 1.771094 0.000000 1.181254 4.706427 3.159993 0.000000 1.211603 2.805948 1.035270 2.388650 0.000000 4.367386 1.228880 2.611512 5.363051 3.571963 0.000000 5.815158 2.393782 4.048331 6.770538 5.044625 1.511352 0.000000 4.299172 2.413309 2.949887 5.201554 3.624479 1.512541 2.558276 0.000000 6.461548 3.529231 4.989312 7.252815 5.906699 2.522716 1.543164 2.973891 0.000000 6.446399 3.021695 4.584097 7.470140 5.550032 2.114848 1.100207 2.850567 2.167568 0.000000 6.078900 2.514002 4.281753 7.030492 5.314392 2.137504 1.093752 3.479022 2.199206 1.775840 0.000000 5.160173 3.542873 4.160751 5.837438 4.769140 2.523513 2.973185 1.543413 2.525212 3.394001 3.950085 0.000000 5.037006 3.036336 3.590911 5.998198 4.219662 2.113185 2.846673 1.100152 3.391860 2.698789 3.827420 2.166928 0.000000 3.385755 2.559271 2.364084 4.264746 2.790509 2.148976 3.485901 1.093516 3.954011 3.835455 4.273018 2.195533 1.772680 0.000000 6.478792 4.125336 5.218141 7.207203 5.986671 2.951080 2.554965 2.555843 1.543406 2.827345 3.514299 1.543214 2.826120 3.512735 0.000000 7.525358 4.422566 5.988820 8.325673 6.936831 3.461441 2.167821 3.971461 1.095572 2.472524 2.543963 3.482230 4.216997 4.995463 2.179678 0.000000 6.205599 3.588120 4.942753 6.876715 5.822418 2.826852 2.167404 3.369985 1.097606 3.068800 2.494252 2.789027 4.053599 4.167018 2.170674 1.761937 0.000000 5.541843 4.440474 4.782104 6.129338 5.225272 3.461670 3.970020 2.167043 3.482299 4.218216 4.991465 1.095505 2.471655 2.534002 2.179634 4.326750 3.790925 0.000000 4.787444 3.603146 4.076835 5.309317 4.624326 2.828782 3.371203 2.167281 2.790267 4.056917 4.163337 1.097587 3.068168 2.493257 2.171044 3.791644 2.604697 1.761680 0.000000 6.995309 4.481927 5.593741 7.812383 6.363432 3.253210 2.760693 2.761926 2.147122 2.583321 3.782025 2.146752 2.582361 3.778864 1.099425 2.492918 3.058067 2.492009 3.058138 0.000000 7.526508 5.496810 6.503076 8.097401 7.203434 4.384471 3.908400 3.909812 2.538594 4.211167 4.728414 2.539579 4.211149 4.726188 1.518881 2.763607 2.788010 2.766119 2.788945 2.130284 0.000000 8.740353 6.661707 7.678621 9.328148 8.364652 5.483304 4.891483 4.895712 3.606716 4.931589 5.736319 3.610948 4.934753 5.735891 2.536791 3.529903 4.048651 3.538091 4.052333 2.573012 1.401288 0.000000 7.549568 5.891388 6.786575 7.951896 7.429373 4.948268 4.587184 4.586978 3.139509 5.147206 5.236883 3.138844 5.145918 5.234201 2.547240 3.415640 2.862295 3.415962 2.861494 3.423914 1.404118 2.407588 0.000000 9.803095 7.916031 8.887345 10.284991 9.534868 6.772294 6.170819 6.175598 4.780357 6.273742 6.944507 4.785280 6.277699 6.944864 3.827947 4.604988 5.033826 4.614787 5.038284 3.969024 2.436588 1.397305 2.786811 0.000000 8.978165 6.731962 7.778223 9.659916 8.478463 5.510355 4.878551 4.883981 3.828040 4.675965 5.774621 3.833157 4.680567 5.774862 2.729729 3.688296 4.512850 3.697721 4.517166 2.302000 2.153900 1.088002 3.395143 2.154030 0.000000 8.753687 7.276155 8.125270 9.050678 8.722095 6.343778 5.929932 5.931140 4.435559 6.443013 6.535174 4.436799 6.443302 6.533609 3.832619 4.515921 4.135809 4.519499 4.136907 4.566018 2.435735 2.784251 1.395547 2.412862 3.872243 0.000000 6.786767 5.304065 6.127772 7.136894 6.752947 4.524025 4.325516 4.322925 3.011024 5.080247 4.860605 3.007538 5.076861 4.856939 2.753159 3.495858 2.400512 3.492043 2.396218 3.801091 2.160458 3.396832 1.087213 3.873971 4.298847 2.148737 0.000000 9.813511 8.187387 9.088841 10.164283 9.698598 7.143689 6.616089 6.619502 5.122697 6.930875 7.294248 5.126309 6.933442 7.294016 4.339624 5.022636 5.074151 5.030303 5.077520 4.788112 2.820762 2.420461 2.421920 1.396096 3.403502 1.397837 3.402110 0.000000 10.746733 8.814404 9.795483 11.248573 10.438757 7.637733 6.989997 6.995970 5.664085 6.964102 7.776494 5.670071 6.969487 7.777726 4.690661 5.393441 6.016986 5.405108 6.022384 4.634000 3.416529 2.154520 3.874005 1.087224 2.474763 3.401165 4.961182 2.157732 0.000000 8.988481 7.770808 8.535846 9.164900 9.084941 6.952416 6.609385 6.609644 5.141062 7.236127 7.117435 5.141360 7.235618 7.115546 4.698841 5.258760 4.640347 5.260835 4.640421 5.529520 3.416373 3.871474 2.152622 3.400311 4.959472 1.087246 2.467392 2.158363 4.303163 0.000000 10.762333 9.244705 10.118595 11.049774 10.703119 8.217944 7.681098 7.684962 6.173848 7.997582 8.326908 6.177927 8.000737 8.327220 5.426551 6.020864 6.075931 6.029428 6.079752 5.853255 3.907690 3.407182 3.407579 2.159125 4.302410 2.160123 4.298783 1.086928 2.490573 2.489972 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0139,1.4803,.0675;2.8963,-1.4173,-.6366;4.1333,-.3292,.0136;5.2925,2.6054,-.1602;4.8296,.3307,.4029;1.7761,-1.4439,-.132;.6815,-2.324,-.6902;1.3937,-.6103,1.0707;-.6201,-1.5266,-.9165;.4931,-3.1151,.0508;1.0347,-2.798,-1.6104;.0819,.1642,.8228;1.2442,-1.3074,1.9086;2.2139,.0621,1.3371;-1.055,-.769,.3559;-1.4125,-2.2108,-1.2392;-.4657,-.8093,-1.7328;-.2088,.6851,1.7417;.2576,.9349,.0613;-1.2144,-1.516,1.1467;-2.361,-.0203,.1536;-3.4922,-.342,.9155;-2.4709,1.0066,-.7977;-4.6994,.3385,.7365;-3.4265,-1.135,1.6574;-3.6743,1.6893,-.98;-1.6085,1.2757,-1.4026;-4.7948,1.3576,-.2129;-5.5638,.0711,1.3393;-3.7375,2.4813,-1.7222;-5.7323,1.889,-.3548; 0.9671062 0.2007406 0.1794409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7361,2.4248,-1.2134;-3.3846,-.4457,.6092;-4.3013,.5974,-.49;-4.7564,3.5933,-1.3851;-4.8078,1.2171,-1.1466;-2.2855,-.8786,.2707;-1.4554,-1.7338,1.2002;-1.6702,-.5978,-1.0822;-.0093,-1.2061,1.3087;-1.4357,-2.7484,.7751;-1.9454,-1.7847,2.1767;-.2209,-.0855,-.9445;-1.6618,-1.5499,-1.6334;-2.2949,.106,-1.6392;.6411,-1.0295,-.0799;.5834,-1.8964,1.9192;-.0161,-.2419,1.833;.2199,.0229,-1.9415;-.234,.914,-.4913;.6457,-2.0136,-.5701;2.08,-.5541,.0224;3.1284,-1.3461,-.4647;2.3978,.683,.6055;4.456,-.92,-.3744;2.9018,-2.3081,-.9198;3.7222,1.1131,.6978;1.6034,1.3168,.9919;4.7579,.3125,.2077;5.2527,-1.5519,-.7591;3.946,2.0747,1.1531;5.7896,.647,.2797; 0.000000 3.658998 0.000000 2.012866 1.771086 0.000000 1.181232 4.708799 3.159685 0.000000 1.211667 2.805938 1.035205 2.388700 0.000000 4.372671 1.228826 2.611636 5.370723 3.572472 0.000000 5.820868 2.393814 4.048525 6.779274 5.045186 1.511441 0.000000 4.307336 2.413155 2.949887 5.213610 3.625257 1.512559 2.558529 0.000000 6.472063 3.529936 4.990947 7.268176 5.909853 2.523075 1.543205 2.974102 0.000000 6.450415 3.021221 4.583224 7.477280 5.548718 2.114850 1.100214 2.851195 2.167522 0.000000 6.082749 2.514146 4.282008 7.036345 5.314866 2.137615 1.093754 3.479208 2.199276 1.775732 0.000000 5.173137 3.543019 4.162046 5.856518 4.772572 2.523541 2.973307 1.543357 2.525358 3.394626 3.950054 0.000000 5.042389 3.035902 3.589567 6.007520 4.217846 2.113157 2.847094 1.100160 3.391954 2.699684 3.827891 2.166874 0.000000 3.393770 2.558771 2.363836 4.276071 2.791394 2.148775 3.485949 1.093531 3.954220 3.835905 4.272908 2.195627 1.772786 0.000000 6.490829 4.125720 5.219352 7.225397 5.989566 2.951318 2.555316 2.555949 1.543465 2.828145 3.514575 1.543234 2.826216 3.512902 0.000000 7.535376 4.423240 5.990218 8.340709 6.939518 3.461726 2.167904 3.971529 1.095567 2.472192 2.544323 3.482300 4.216859 4.995559 2.179664 0.000000 6.218483 3.589684 4.946027 6.894531 5.828070 2.827722 2.167442 3.370591 1.097584 3.068733 2.494112 2.789354 4.054024 4.167675 2.170526 1.761859 0.000000 5.555310 4.440543 4.783099 6.149882 5.228360 3.461733 3.970261 2.167060 3.482385 4.219095 4.991553 1.095500 2.471718 2.534251 2.179588 4.326718 3.791096 0.000000 4.803476 3.603694 4.079628 5.331986 4.630476 2.828908 3.371041 2.167386 2.790235 4.057198 4.162927 1.097539 3.068227 2.493577 2.170742 3.791615 2.604902 1.761606 0.000000 7.005533 4.482481 5.594347 7.828454 6.364799 3.253809 2.761668 2.762299 2.147300 2.584900 3.783030 2.146802 2.582742 3.779282 1.099443 2.492786 3.058055 2.491894 3.057940 0.000000 7.540597 5.497107 6.504568 8.119029 7.207323 4.384571 3.908694 3.909741 2.538663 4.212090 4.728573 2.539386 4.211239 4.726119 1.518904 2.763931 2.787363 2.765834 2.788130 2.130327 0.000000 8.753885 6.662054 7.679692 9.349582 8.367660 5.483548 4.892134 4.895668 3.606847 4.932988 5.736964 3.610648 4.934916 5.735830 2.536755 3.530248 4.048010 3.537567 4.051433 2.572973 1.401276 0.000000 7.565364 5.891547 6.788597 7.975880 7.434751 4.948107 4.587133 4.586657 3.139647 5.147743 5.236575 3.138546 5.145784 5.233798 2.547292 3.416304 2.861652 3.415582 2.860480 3.423972 1.404115 2.407587 0.000000 9.817712 7.916320 8.888563 10.308287 9.538456 6.772439 6.171411 6.175402 4.780532 6.275105 6.945085 4.784865 6.277746 6.944591 3.827905 4.605548 5.033117 4.614096 5.037198 3.968964 2.436555 1.397282 2.786800 0.000000 8.990212 6.732387 7.778869 9.679396 8.480328 5.510773 4.879445 4.884110 3.828136 4.677653 5.775608 3.832943 4.680898 5.775016 2.729672 3.688381 4.512298 3.697287 4.516445 2.301922 2.153900 1.088004 3.395147 2.154005 0.000000 8.770186 7.276294 8.127297 9.076146 8.727731 6.343608 5.929978 5.930731 4.435745 6.443700 6.534983 4.436393 6.443119 6.533060 3.832637 4.516728 4.135144 4.518920 4.135779 4.566027 2.435702 2.784219 1.395535 2.412833 3.872213 0.000000 6.802994 5.304114 6.130194 7.160998 6.759214 4.523673 4.325069 4.322568 3.011069 5.080315 4.859761 3.007389 5.076663 4.856506 2.753249 3.496419 2.399955 3.491933 2.395447 3.801194 2.160488 3.396861 1.087246 3.873992 4.298880 2.148766 0.000000 9.829457 8.187600 9.090495 10.189373 9.703371 7.143671 6.616442 6.619158 5.122916 6.931951 7.294483 5.125854 6.933347 7.293536 4.339619 5.023420 5.073453 5.029589 5.076343 4.788090 2.820734 2.420440 2.421915 1.396086 3.403478 1.397824 3.402139 0.000000 10.760918 8.814731 9.796471 11.271539 10.441807 7.637962 6.990754 6.995812 5.664276 6.965673 7.777314 5.669645 6.969586 7.777488 4.690609 5.393964 6.016294 5.404370 6.021303 4.633922 3.416498 2.154502 3.873990 1.087219 2.474740 3.401127 4.961199 2.157707 0.000000 9.005651 7.770863 8.538137 9.191306 9.091364 6.952117 6.609251 6.609134 5.141247 7.236603 7.116988 5.140939 7.235337 7.114849 4.698861 5.259637 4.639739 5.260263 4.639311 5.529533 3.416332 3.871438 2.152592 3.400282 4.959438 1.087242 2.467389 2.158349 4.303125 0.000000 10.778685 9.244901 10.120287 11.075646 10.708106 8.217904 7.681461 7.684567 6.174087 7.998686 8.327157 6.177437 8.000607 8.326655 5.426541 6.021708 6.075236 6.028654 6.078536 5.853222 3.907657 3.407155 3.407570 2.159114 4.302377 2.160114 4.298806 1.086923 2.490543 2.489967 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0266,1.4742,.068;2.8941,-1.4144,-.6367;4.1317,-.328,.015;5.3156,2.5961,-.1624;4.8305,.3276,.407;1.7738,-1.4412,-.1326;.6797,-2.322,-.6906;1.3911,-.6072,1.0699;-.623,-1.526,-.9162;.4923,-3.1135,.0502;1.0329,-2.7956,-1.6111;.0787,.1662,.822;1.2423,-1.3041,1.9081;2.2111,.0657,1.3355;-1.0579,-.7679,.356;-1.415,-2.2111,-1.238;-.47,-.8089,-1.733;-.2121,.6874,1.7407;.2533,.9366,.0601;-1.2168,-1.5144,1.1473;-2.364,-.0196,.1535;-3.4949,-.3409,.916;-2.4744,1.0069,-.7982;-4.7023,.3393,.7371;-3.4288,-1.1337,1.6583;-3.678,1.6894,-.9804;-1.6123,1.2759,-1.4036;-4.7981,1.358,-.2126;-5.5664,.0721,1.3404;-3.7415,2.4811,-1.7228;-5.7358,1.8891,-.3544; 0.9696567 0.2001778 0.1790874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7353,2.4246,-1.2147;-3.3851,-.4472,.6094;-4.3017,.5977,-.4879;-4.7556,3.5929,-1.3883;-4.8073,1.2171,-1.1456;-2.2857,-.8792,.2707;-1.4552,-1.7341,1.2002;-1.6704,-.5976,-1.0821;-.0093,-1.206,1.3089;-1.4352,-2.7486,.775;-1.9453,-1.7852,2.1767;-.2211,-.0852,-.9442;-1.6619,-1.5495,-1.6337;-2.2952,.1062,-1.6388;.641,-1.0292,-.0797;.5835,-1.8961,1.9193;-.0164,-.2417,1.8332;.2196,.0234,-1.9412;-.2343,.9144,-.4909;.6455,-2.0132,-.5701;2.08,-.554,.0225;3.1282,-1.3459,-.4651;2.398,.6829,.6059;4.4559,-.9199,-.3748;2.9015,-2.3077,-.9205;3.7224,1.1129,.6982;1.6037,1.3168,.9926;4.758,.3123,.2077;5.2524,-1.5518,-.76;3.9464,2.0744,1.1537;5.7897,.6468,.2796; 0.000000 3.660234 0.000000 2.013417 1.770846 0.000000 1.181268 4.710707 3.160351 0.000000 1.211617 2.805749 1.035282 2.388693 0.000000 4.372884 1.228840 2.611698 5.371405 3.571968 0.000000 5.821134 2.393714 4.048400 6.780070 5.044695 1.511460 0.000000 4.306393 2.413249 2.950476 5.212714 3.624563 1.512585 2.558649 0.000000 6.471866 3.530086 4.990654 7.268515 5.909055 2.523207 1.543161 2.974240 0.000000 6.450730 3.020980 4.583623 7.477924 5.548592 2.114812 1.100211 2.851448 2.167435 0.000000 6.083439 2.513961 4.281483 7.037793 5.314367 2.137618 1.093753 3.479282 2.199251 1.775689 0.000000 5.172069 3.543407 4.162420 5.855505 4.771793 2.523705 2.973289 1.543434 2.525361 3.394630 3.950052 0.000000 5.041329 3.035758 3.590494 6.006270 4.217370 2.113106 2.847395 1.100161 3.392269 2.700175 3.828141 2.166888 0.000000 3.392477 2.559039 2.364767 4.274695 2.790730 2.148878 3.486072 1.093516 3.954295 3.836206 4.272981 2.195696 1.772725 0.000000 6.490096 4.125902 5.219509 7.224879 5.988808 2.951382 2.555193 2.556061 1.543471 2.827929 3.514495 1.543263 2.826369 3.512994 0.000000 7.535261 4.423273 5.989900 8.341151 6.938766 3.461818 2.167863 3.971720 1.095564 2.472098 2.544257 3.482327 4.217291 4.995683 2.179693 0.000000 6.218282 3.590015 4.945292 6.895073 5.827007 2.827916 2.167424 3.370613 1.097588 3.068681 2.494145 2.789303 4.054204 4.167604 2.170589 1.761838 0.000000 5.553850 4.440867 4.783749 6.148174 5.227659 3.461806 3.970199 2.167056 3.482384 4.219029 4.991513 1.095499 2.471540 2.534296 2.179603 4.326752 3.791074 0.000000 4.802512 3.604499 4.079740 5.331244 4.629589 2.829355 3.371184 2.167505 2.790310 4.057340 4.163106 1.097568 3.068280 2.493630 2.170845 3.791661 2.604912 1.761603 0.000000 7.004535 4.482160 5.594517 7.827531 6.363960 3.253473 2.761313 2.762200 2.147277 2.584415 3.782714 2.146745 2.582702 3.779203 1.099438 2.492926 3.058082 2.491862 3.057966 0.000000 7.539963 5.497573 6.504824 8.118628 7.206680 4.384798 3.908592 3.909923 2.538677 4.211740 4.728551 2.539536 4.211316 4.726326 1.518894 2.763812 2.787645 2.765958 2.788449 2.130296 0.000000 8.752912 6.662241 7.679924 9.348699 8.366874 5.483551 4.891958 4.895639 3.606959 4.932489 5.736897 3.610644 4.934731 5.735817 2.536742 3.530376 4.048413 3.537478 4.051620 2.572926 1.401278 0.000000 7.565194 5.892498 6.788927 7.976126 7.434355 4.948660 4.587150 4.587055 3.139581 5.147505 5.236675 3.138856 5.146038 5.234268 2.547276 3.415921 2.861889 3.415896 2.861021 3.423937 1.404103 2.407581 0.000000 9.816822 7.916685 8.888840 10.307505 9.537741 6.772549 6.171268 6.175428 4.780632 6.274597 6.945068 4.784907 6.277573 6.944648 3.827888 4.605590 5.033568 4.614059 5.037448 3.968918 2.436547 1.397283 2.786783 0.000000 8.988955 6.732233 7.779043 9.678115 8.479394 5.510541 4.879212 4.883899 3.828313 4.677102 5.775483 3.832811 4.680532 5.774796 2.729671 3.688741 4.512701 3.697026 4.516495 2.301890 2.153906 1.087998 3.395140 2.153999 0.000000 8.770011 7.277292 8.127656 9.076380 8.727366 6.344157 5.929993 5.931096 4.435722 6.443406 6.535107 4.436668 6.443302 6.533513 3.832629 4.516390 4.135465 4.519198 4.136279 4.566000 2.435705 2.784238 1.395534 2.412843 3.872226 0.000000 6.803122 5.305344 6.130468 7.161698 6.758904 4.524420 4.325201 4.323055 3.010964 5.080249 4.859977 3.007703 5.077027 4.857065 2.753214 3.495975 2.400053 3.492239 2.396004 3.801149 2.160469 3.396854 1.087255 3.873984 4.298869 2.148774 0.000000 9.828920 8.188320 9.090827 10.189088 9.702840 7.144017 6.616380 6.619352 5.122962 6.931531 7.294551 5.126010 6.933336 7.293794 4.339601 5.023264 5.073874 5.029703 5.076719 4.788047 2.820726 2.420445 2.421900 1.396088 3.403476 1.397828 3.402140 0.000000 10.759816 8.814929 9.796716 11.270455 10.440991 7.637948 6.990574 6.995722 5.664413 6.965103 7.777274 5.669607 6.969271 7.777412 4.690582 5.394123 6.016784 5.404216 6.021478 4.633861 3.416485 2.154488 3.873976 1.087222 2.474711 3.401147 4.961194 2.157724 0.000000 9.005752 7.772087 8.538507 9.191942 9.091129 6.952801 6.609322 6.609572 5.141195 7.236373 7.117176 5.141243 7.235589 7.115398 4.698845 5.259219 4.640008 5.260580 4.639838 5.529500 3.416329 3.871454 2.152590 3.400295 4.959448 1.087238 2.467398 2.158363 4.303153 0.000000 10.778179 9.245681 10.120638 11.075396 10.707608 8.218276 7.681412 7.684764 6.174141 7.998256 8.327250 6.177591 8.000577 8.326922 5.426523 6.021555 6.075678 6.028761 6.078914 5.853178 3.907649 3.407158 3.407558 2.159113 4.302372 2.160115 4.298812 1.086923 2.490564 2.489984 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.026,1.4748,.0678;2.8943,-1.4161,-.6362;4.132,-.3284,.0125;5.3151,2.597,-.1615;4.83,.3278,.4051;1.774,-1.4417,-.132;.6795,-2.3225,-.6896;1.3915,-.6065,1.0697;-.6229,-1.5264,-.9157;.4918,-3.1135,.0518;1.0326,-2.7969,-1.6096;.0791,.1669,.8214;1.2428,-1.3026,1.9085;2.2116,.0666,1.3346;-1.0576,-.7675,.3561;-1.4152,-2.2115,-1.237;-.4698,-.8099,-1.733;-.2115,.6887,1.7397;.2537,.9368,.0589;-1.2163,-1.5135,1.1479;-2.3639,-.0194,.1534;-3.4945,-.3402,.9167;-2.4747,1.0063,-.799;-4.7019,.3398,.7377;-3.428,-1.1323,1.6596;-3.6784,1.6885,-.9813;-1.6128,1.2749,-1.4049;-4.7982,1.3577,-.2128;-5.5658,.0731,1.3416;-3.7422,2.4796,-1.7244;-5.7359,1.8887,-.3547; 0.9693960 0.2001961 0.1790910 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7321,2.4252,-1.2143;-3.3853,-.4476,.6093;-4.3013,.5974,-.4882;-4.7497,3.5935,-1.388;-4.8073,1.2179,-1.1445;-2.2859,-.8797,.2708;-1.4554,-1.7345,1.2004;-1.6707,-.5984,-1.0821;-.0095,-1.2064,1.3089;-1.4354,-2.7491,.7753;-1.9455,-1.7854,2.1769;-.2215,-.0857,-.9443;-1.662,-1.5504,-1.6335;-2.2956,.1053,-1.639;.6407,-1.0295,-.0797;.5834,-1.8964,1.9193;-.0166,-.2422,1.8332;.2192,.0229,-1.9413;-.2348,.9138,-.491;.6456,-2.0136,-.57;2.0796,-.5539,.0224;3.128,-1.3455,-.4651;2.3973,.6832,.6058;4.4556,-.9192,-.375;2.9016,-2.3074,-.9204;3.7216,1.1135,.6979;1.6028,1.3168,.9925;4.7574,.3132,.2074;5.2523,-1.5508,-.7602;3.9453,2.0751,1.1534;5.789,.648,.2792; 0.000000 3.659502 0.000000 2.013333 1.770735 0.000000 1.181262 4.709637 3.160224 0.000000 1.211629 2.805668 1.035291 2.388704 0.000000 4.371673 1.228843 2.611446 5.369442 3.572190 0.000000 5.819796 2.393759 4.048213 6.777816 5.044842 1.511467 0.000000 4.304860 2.413202 2.950024 5.210125 3.625093 1.512577 2.558656 0.000000 6.469779 3.530118 4.990291 7.265079 5.908968 2.523222 1.543182 2.974254 0.000000 6.449782 3.021025 4.583528 7.476106 5.549105 2.114820 1.100210 2.851470 2.167466 0.000000 6.082311 2.514042 4.281423 7.035937 5.314320 2.137636 1.093753 3.479291 2.199253 1.775687 0.000000 5.169460 3.543230 4.161663 5.851301 4.771741 2.523618 2.973296 1.543408 2.525381 3.394741 3.950012 0.000000 5.040485 3.035814 3.590336 6.004425 4.218483 2.113125 2.847350 1.100161 3.392166 2.700142 3.828131 2.166882 0.000000 3.391049 2.558945 2.364204 4.272375 2.791311 2.148864 3.486082 1.093521 3.954364 3.836191 4.272994 2.195694 1.772732 0.000000 6.487671 4.125866 5.218953 7.220823 5.988844 2.951382 2.555288 2.556051 1.543478 2.828157 3.514551 1.543258 2.826310 3.513000 0.000000 7.533274 4.423349 5.989608 8.337796 6.938726 3.461832 2.167888 3.971683 1.095563 2.472076 2.544326 3.482330 4.217093 4.995703 2.179686 0.000000 6.215948 3.590085 4.944954 6.891319 5.826653 2.827998 2.167424 3.370755 1.097584 3.068684 2.494059 2.789386 4.054225 4.167844 2.170557 1.761829 0.000000 5.551186 4.440709 4.782966 6.143726 5.227755 3.461759 3.970252 2.167055 3.482399 4.219228 4.991517 1.095498 2.471629 2.534267 2.179597 4.326745 3.791119 0.000000 4.799287 3.604137 4.078763 5.326273 4.628983 2.829133 3.371044 2.167474 2.790259 4.057308 4.162880 1.097558 3.068272 2.493692 2.170779 3.791635 2.604933 1.761612 0.000000 7.002668 4.482338 5.594231 7.824123 6.364492 3.253647 2.761572 2.762268 2.147301 2.584849 3.782966 2.146769 2.582715 3.779250 1.099440 2.492851 3.058071 2.491876 3.057936 0.000000 7.536867 5.497418 6.504032 8.113535 7.206342 4.384730 3.908682 3.909862 2.538699 4.212038 4.728581 2.539458 4.211275 4.726257 1.518903 2.763933 2.787481 2.765862 2.788268 2.130317 0.000000 8.749954 6.662199 7.679229 9.343653 8.366778 5.483573 4.892166 4.895595 3.607006 4.932953 5.737080 3.610549 4.934725 5.735728 2.536743 3.530506 4.048253 3.537333 4.051429 2.572941 1.401277 0.000000 7.561453 5.892139 6.787858 7.970196 7.433435 4.948453 4.587129 4.586924 3.139615 5.147684 5.236555 3.138742 5.145945 5.234133 2.547292 3.416141 2.861717 3.415758 2.860777 3.423960 1.404107 2.407585 0.000000 9.813454 7.916566 8.887996 10.301832 9.537387 6.772523 6.171460 6.175346 4.780691 6.275060 6.945230 4.784781 6.277548 6.944506 3.827888 4.605787 5.033387 4.613865 5.037214 3.968931 2.436544 1.397281 2.786784 0.000000 8.986489 6.732334 7.778561 9.673698 8.479697 5.510663 4.879494 4.883910 3.828349 4.677651 5.775770 3.832751 4.680574 5.774753 2.729664 3.688783 4.512563 3.696925 4.516353 2.301896 2.153906 1.088000 3.395144 2.154000 0.000000 8.765968 7.276911 8.126497 9.069927 8.726287 6.343949 5.930005 5.930944 4.435773 6.443644 6.535023 4.436527 6.443206 6.533330 3.832640 4.516656 4.135285 4.519007 4.136012 4.566019 2.435703 2.784236 1.395532 2.412841 3.872226 0.000000 6.799236 5.304849 6.129298 7.155703 6.757694 4.524112 4.325046 4.322912 3.010957 5.080263 4.859684 3.007626 5.076912 4.856951 2.753231 3.496148 2.399890 3.492170 2.395805 3.801171 2.160476 3.396862 1.087261 3.873992 4.298877 2.148783 0.000000 9.825065 8.188052 9.089775 10.182785 9.702046 7.143891 6.616488 6.619223 5.123022 6.931897 7.294595 5.125864 6.933270 7.293611 4.339606 5.023520 5.073684 5.029490 5.076453 4.788062 2.820722 2.420443 2.421899 1.396088 3.403477 1.397826 3.402147 0.000000 10.756575 8.814877 9.795944 11.264886 10.440801 7.637972 6.990819 6.995657 5.664477 6.965636 7.777509 5.669485 6.969270 7.777273 4.690582 5.394305 6.016606 5.404023 6.021252 4.633874 3.416483 2.154488 3.873976 1.087221 2.474716 3.401141 4.961200 2.157719 0.000000 9.001401 7.771608 8.537218 9.185090 9.089723 6.952533 6.609282 6.609396 5.141249 7.236549 7.117017 5.141099 7.235472 7.115192 4.698858 5.259511 4.639846 5.260387 4.639571 5.529520 3.416328 3.871452 2.152589 3.400292 4.959448 1.087238 2.467406 2.158359 4.303145 0.000000 10.774145 9.245388 10.119526 11.068803 10.706699 8.218139 7.681522 7.684622 6.174207 7.998634 8.327296 6.177436 8.000507 8.326716 5.426527 6.021827 6.075487 6.028533 6.078639 5.853192 3.907644 3.407155 3.407556 2.159112 4.302371 2.160113 4.298819 1.086923 2.490556 2.489979 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0231,1.4763,.0677;2.8949,-1.4163,-.636;4.1319,-.3282,.013;5.3095,2.5993,-.1611;4.8303,.3284,.4042;1.7745,-1.4423,-.1319;.6801,-2.323,-.6898;1.3919,-.6074,1.07;-.6224,-1.5268,-.9158;.4925,-3.1142,.0513;1.0333,-2.797,-1.61;.0796,.1661,.8217;1.243,-1.3037,1.9086;2.212,.0656,1.3353;-1.0571,-.7681,.3561;-1.4146,-2.2119,-1.2372;-.4694,-.8102,-1.7329;-.2111,.6877,1.7401;.2543,.9361,.0593;-1.2161,-1.5142,1.1478;-2.3633,-.0198,.1534;-3.494,-.3405,.9165;-2.4738,1.0061,-.7989;-4.7013,.3398,.7375;-3.4278,-1.1327,1.6593;-3.6773,1.6887,-.9812;-1.6117,1.2746,-1.4046;-4.7972,1.358,-.2129;-5.5652,.0732,1.3413;-3.7409,2.4799,-1.7241;-5.7348,1.8892,-.3547; 0.9687418 0.2003272 0.1791723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7321,2.4252,-1.2143;-3.3853,-.4476,.6093;-4.3013,.5974,-.4882;-4.7497,3.5935,-1.388;-4.8073,1.2179,-1.1445;-2.2859,-.8797,.2708;-1.4554,-1.7345,1.2004;-1.6707,-.5984,-1.0821;-.0095,-1.2064,1.3089;-1.4354,-2.7491,.7753;-1.9455,-1.7854,2.1769;-.2215,-.0857,-.9443;-1.662,-1.5504,-1.6335;-2.2956,.1053,-1.639;.6407,-1.0295,-.0797;.5834,-1.8964,1.9193;-.0166,-.2422,1.8332;.2192,.0229,-1.9413;-.2348,.9138,-.491;.6456,-2.0136,-.57;2.0796,-.5539,.0224;3.128,-1.3455,-.4651;2.3973,.6832,.6058;4.4556,-.9192,-.375;2.9016,-2.3074,-.9204;3.7216,1.1135,.6979;1.6028,1.3168,.9925;4.7574,.3132,.2074;5.2523,-1.5508,-.7602;3.9453,2.0751,1.1534;5.789,.648,.2792; 0.000000 3.659502 0.000000 2.013333 1.770735 0.000000 1.181262 4.709637 3.160224 0.000000 1.211629 2.805668 1.035291 2.388704 0.000000 4.371673 1.228843 2.611446 5.369442 3.572190 0.000000 5.819796 2.393759 4.048213 6.777816 5.044842 1.511467 0.000000 4.304860 2.413202 2.950024 5.210125 3.625093 1.512577 2.558656 0.000000 6.469779 3.530118 4.990291 7.265079 5.908968 2.523222 1.543182 2.974254 0.000000 6.449782 3.021025 4.583528 7.476106 5.549105 2.114820 1.100210 2.851470 2.167466 0.000000 6.082311 2.514042 4.281423 7.035937 5.314320 2.137636 1.093753 3.479291 2.199253 1.775687 0.000000 5.169460 3.543230 4.161663 5.851301 4.771741 2.523618 2.973296 1.543408 2.525381 3.394741 3.950012 0.000000 5.040485 3.035814 3.590336 6.004425 4.218483 2.113125 2.847350 1.100161 3.392166 2.700142 3.828131 2.166882 0.000000 3.391049 2.558945 2.364204 4.272375 2.791311 2.148864 3.486082 1.093521 3.954364 3.836191 4.272994 2.195694 1.772732 0.000000 6.487671 4.125866 5.218953 7.220823 5.988844 2.951382 2.555288 2.556051 1.543478 2.828157 3.514551 1.543258 2.826310 3.513000 0.000000 7.533274 4.423349 5.989608 8.337796 6.938726 3.461832 2.167888 3.971683 1.095563 2.472076 2.544326 3.482330 4.217093 4.995703 2.179686 0.000000 6.215948 3.590085 4.944954 6.891319 5.826653 2.827998 2.167424 3.370755 1.097584 3.068684 2.494059 2.789386 4.054225 4.167844 2.170557 1.761829 0.000000 5.551186 4.440709 4.782966 6.143726 5.227755 3.461759 3.970252 2.167055 3.482399 4.219228 4.991517 1.095498 2.471629 2.534267 2.179597 4.326745 3.791119 0.000000 4.799287 3.604137 4.078763 5.326273 4.628983 2.829133 3.371044 2.167474 2.790259 4.057308 4.162880 1.097558 3.068272 2.493692 2.170779 3.791635 2.604933 1.761612 0.000000 7.002668 4.482338 5.594231 7.824123 6.364492 3.253647 2.761572 2.762268 2.147301 2.584849 3.782966 2.146769 2.582715 3.779250 1.099440 2.492851 3.058071 2.491876 3.057936 0.000000 7.536867 5.497418 6.504032 8.113535 7.206342 4.384730 3.908682 3.909862 2.538699 4.212038 4.728581 2.539458 4.211275 4.726257 1.518903 2.763933 2.787481 2.765862 2.788268 2.130317 0.000000 8.749954 6.662199 7.679229 9.343653 8.366778 5.483573 4.892166 4.895595 3.607006 4.932953 5.737080 3.610549 4.934725 5.735728 2.536743 3.530506 4.048253 3.537333 4.051429 2.572941 1.401277 0.000000 7.561453 5.892139 6.787858 7.970196 7.433435 4.948453 4.587129 4.586924 3.139615 5.147684 5.236555 3.138742 5.145945 5.234133 2.547292 3.416141 2.861717 3.415758 2.860777 3.423960 1.404107 2.407585 0.000000 9.813454 7.916566 8.887996 10.301832 9.537387 6.772523 6.171460 6.175346 4.780691 6.275060 6.945230 4.784781 6.277548 6.944506 3.827888 4.605787 5.033387 4.613865 5.037214 3.968931 2.436544 1.397281 2.786784 0.000000 8.986489 6.732334 7.778561 9.673698 8.479697 5.510663 4.879494 4.883910 3.828349 4.677651 5.775770 3.832751 4.680574 5.774753 2.729664 3.688783 4.512563 3.696925 4.516353 2.301896 2.153906 1.088000 3.395144 2.154000 0.000000 8.765968 7.276911 8.126497 9.069927 8.726287 6.343949 5.930005 5.930944 4.435773 6.443644 6.535023 4.436527 6.443206 6.533330 3.832640 4.516656 4.135285 4.519007 4.136012 4.566019 2.435703 2.784236 1.395532 2.412841 3.872226 0.000000 6.799236 5.304849 6.129298 7.155703 6.757694 4.524112 4.325046 4.322912 3.010957 5.080263 4.859684 3.007626 5.076912 4.856951 2.753231 3.496148 2.399890 3.492170 2.395805 3.801171 2.160476 3.396862 1.087261 3.873992 4.298877 2.148783 0.000000 9.825065 8.188052 9.089775 10.182785 9.702046 7.143891 6.616488 6.619223 5.123022 6.931897 7.294595 5.125864 6.933270 7.293611 4.339606 5.023520 5.073684 5.029490 5.076453 4.788062 2.820722 2.420443 2.421899 1.396088 3.403477 1.397826 3.402147 0.000000 10.756575 8.814877 9.795944 11.264886 10.440801 7.637972 6.990819 6.995657 5.664477 6.965636 7.777509 5.669485 6.969270 7.777273 4.690582 5.394305 6.016606 5.404023 6.021252 4.633874 3.416483 2.154488 3.873976 1.087221 2.474716 3.401141 4.961200 2.157719 0.000000 9.001401 7.771608 8.537218 9.185090 9.089723 6.952533 6.609282 6.609396 5.141249 7.236549 7.117017 5.141099 7.235472 7.115192 4.698858 5.259511 4.639846 5.260387 4.639571 5.529520 3.416328 3.871452 2.152589 3.400292 4.959448 1.087238 2.467406 2.158359 4.303145 0.000000 10.774145 9.245388 10.119526 11.068803 10.706699 8.218139 7.681522 7.684622 6.174207 7.998634 8.327296 6.177436 8.000507 8.326716 5.426527 6.021827 6.075487 6.028533 6.078639 5.853192 3.907644 3.407155 3.407556 2.159112 4.302371 2.160113 4.298819 1.086923 2.490556 2.489979 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0231,1.4763,.0677;2.8949,-1.4163,-.636;4.1319,-.3282,.013;5.3095,2.5993,-.1611;4.8303,.3284,.4042;1.7745,-1.4423,-.1319;.6801,-2.323,-.6898;1.3919,-.6074,1.07;-.6224,-1.5268,-.9158;.4925,-3.1142,.0513;1.0333,-2.797,-1.61;.0796,.1661,.8217;1.243,-1.3037,1.9086;2.212,.0656,1.3353;-1.0571,-.7681,.3561;-1.4146,-2.2119,-1.2372;-.4694,-.8102,-1.7329;-.2111,.6877,1.7401;.2543,.9361,.0593;-1.2161,-1.5142,1.1478;-2.3633,-.0198,.1534;-3.494,-.3405,.9165;-2.4738,1.0061,-.7989;-4.7013,.3398,.7375;-3.4278,-1.1327,1.6593;-3.6773,1.6887,-.9812;-1.6117,1.2746,-1.4046;-4.7972,1.358,-.2129;-5.5652,.0732,1.3413;-3.7409,2.4799,-1.7241;-5.7348,1.8892,-.3547; 0.9687418 0.2003272 0.1791723 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=686855044. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 1.28D-14 1.04D-09 XBig12= 2.32D-01 9.82D-02. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 2.04D-01 2.34D-01. 90 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 6.50D-03 1.40D-02. 90 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 3.28D-05 6.93D-04. 90 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 4.51D-08 1.76D-05. 72 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 3.44D-11 5.41D-07. 8 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 2.37D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 530 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 1 8 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.002157481 -0.000468340 0.000452703 -0.004446258 0.001279845 0.001117590 0.000298414 -0.002232144 -0.000072862 -0.002159552 0.000996021 -0.000229398 -0.000210672 0.002326143 -0.000100065 0.005868230 -0.001751474 -0.001338283 -0.000405805 -0.000106823 -0.000832680 -0.000326665 -0.000144090 0.000787953 0.000106057 0.000408910 0.000061550 -0.000192642 0.000432552 -0.000255982 0.000394851 0.000195157 0.000480808 0.000177600 -0.000033771 0.000009603 -0.000062999 0.000201348 0.000489651 0.000137185 0.000353982 -0.000302208 -0.000579642 -0.001489256 -0.000342025 -0.000298675 -0.000508325 0.000109604 -0.000301237 0.000041560 -0.000040579 -0.000317112 -0.000363419 -0.000228025 -0.000282427 0.000079156 0.000012806 -0.000116299 0.000705845 0.000188250 -0.001758811 -0.000427812 0.000056244 0.000258164 -0.000704567 -0.000167921 0.000429548 0.000393484 0.000000935 0.000464721 -0.000254545 -0.000099670 -0.000081303 0.000054354 0.000011236 -0.000123910 0.000736668 0.000162821 -0.000018304 -0.000514096 0.000006786 0.000879007 0.000431978 0.000017594 0.000191024 -0.000066936 -0.000039062 0.000164697 0.000298017 0.000056125 0.000155332 0.000130579 0.000026504 0.005868230 0.001020823 7 -709.679075310 PT17601.700S 2026-05-20T00:32:21.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 12 15 21 22 23 24 26 28 C O O N C C C C C C C C C C C C 0.647473 -0.492416 -0.426257 -0.254840 0.461615 0.001049 -0.004836 0.034080 0.032976 -0.035181 0.167409 -0.071949 -0.046545 -0.001632 -0.006956 -0.003991 -0.00000 -19.18764 -19.15764 -14.33637 -10.31642 -10.28551 -10.19313 -10.19235 -10.19075 -10.19009 -10.18820 -10.18805 -10.18608 -10.18580 -10.18447 -10.18403 -10.18398 -1.08958 -1.05141 -0.91962 -0.85661 -0.82873 -0.76244 -0.75356 -0.73904 -0.70465 -0.62811 -0.61320 -0.59785 -0.58216 -0.56541 -0.53085 -0.50969 -0.49215 -0.47310 -0.45995 -0.45765 -0.44838 -0.44243 -0.43841 -0.43784 -0.42465 -0.42404 -0.41251 -0.40159 -0.38913 -0.37141 -0.36403 -0.35581 -0.35281 -0.34108 -0.32823 -0.32276 -0.31294 -0.30622 -0.28281 -0.25641 -0.24779 -0.23948 -0.02764 0.00026 0.00270 0.03511 0.07771 0.09961 0.10213 0.10950 0.12838 0.13936 0.14567 0.14852 0.15334 0.16121 0.17182 0.18079 0.18183 0.18686 0.19449 0.19723 0.20428 0.22160 0.24218 0.24349 0.24832 0.26553 0.27960 0.28878 0.31145 0.31887 0.33998 0.34734 0.35731 0.39303 0.43747 0.47194 0.51051 0.51353 0.52489 0.52761 0.53577 0.54031 0.54637 0.55008 0.55573 0.57102 0.57221 0.58721 0.59982 0.60689 0.60804 0.61190 0.61411 0.61916 0.62623 0.63159 0.64386 0.65643 0.66444 0.66802 0.68256 0.70833 0.72987 0.73678 0.75056 0.77035 0.77679 0.78453 0.80114 0.83062 0.83565 0.84074 0.84659 0.85355 0.85837 0.86132 0.86628 0.87550 0.88758 0.90275 0.90986 0.91519 0.92150 0.93848 0.94675 0.95739 0.96424 0.97757 0.98440 0.99034 1.00854 1.01506 1.02416 1.04366 1.07471 1.08850 1.11461 1.12261 1.14765 1.16158 1.18841 1.19389 1.21552 1.26348 1.29292 1.32317 1.34687 1.35852 1.40581 1.42024 1.42726 1.43486 1.43970 1.44406 1.45221 1.46160 1.48232 1.48409 1.50026 1.51273 1.51944 1.52274 1.60243 1.62679 1.67439 1.67968 1.71769 1.72369 1.72890 1.75005 1.78255 1.80227 1.81620 1.82337 1.83243 1.84105 1.86363 1.87455 1.91265 1.92403 1.93061 1.95104 1.96069 1.96411 1.97878 1.98454 2.02222 2.02485 2.03302 2.03500 2.03907 2.04370 2.07904 2.10770 2.11280 2.14353 2.14514 2.15084 2.18801 2.20679 2.21587 2.25724 2.29883 2.30958 2.31367 2.34138 2.35098 2.37773 2.41541 2.42992 2.44245 2.47359 2.48695 2.53569 2.55505 2.58211 2.59702 2.63177 2.63957 2.67301 2.68146 2.72239 2.74410 2.75308 2.76588 2.77781 2.81750 2.91270 2.92800 2.96000 2.98648 3.00231 3.03569 3.07847 3.14413 3.41169 3.82585 4.07329 4.09537 4.12074 4.15005 4.18187 4.26416 4.29518 4.29814 4.33352 4.40029 4.55741 4.55862 4.57114 4.61769 4.71970 1-A. Mulliken charges: 1 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 C O H O N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.604456 -0.489564 0.411703 -0.431504 -0.670211 0.478152 -0.347288 -0.359958 -0.279083 0.184223 0.171363 -0.277593 0.186133 0.172040 -0.178827 0.160401 0.159043 0.161240 0.158655 0.142825 0.171686 -0.215842 -0.203264 -0.149742 0.145518 -0.153720 0.150646 -0.152704 0.150374 0.150796 0.150045 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 273.170 -7.391 218.426 10.574 -22.577 140.523 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2179 -2.8759 0.6537 6.8819 -124.7375 -94.9442 -90.9520 -8.7801 -0.7329 -4.3295 -21.1929 8.6004 12.5925 -8.7801 -0.7329 -4.3295 -182.3196 -29.8288 -1.5156 -31.6395 -31.4864 5.6081 8.3737 -0.0251 -1.5310 10.5632 -6712.4118 -1154.2811 -412.4686 -313.3095 -109.1362 -87.9456 -9.5089 -15.4832 -7.7662 -1383.1904 -1086.5518 -240.5633 -36.1690 38.5273 16.8897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -709.6790753 6.6E-9 2.864E-6 -11.44032,5.2176698,6.2226502,9.9994091,-4.1190845,5.1286216 C01 [X(C13H15N1O2)] 2.1122198 -1.6469545 0.3960932 0.000009177 -0.000004138 -0.000012641 0.000000908 -0.000002597 -0.000005705 -0.000005333 0.000008833 0.000006829 -0.000002198 -0.000000577 -0.000001735 0.000000052 -0.000002743 -0.000008824 0.000001977 0.000004542 0.000001184 0.000000881 0.000003296 -0.000000729 -0.000000189 -0.000006375 -0.000000115 -0.000001748 0.000003117 -0.000000146 -0.000000443 0.000001204 0.000001131 -0.000001233 0.000002692 0.000000411 -0.000000788 -0.000001490 0.000000539 0.000000959 -0.000001601 0.000000522 0.000000320 0.000000835 0.000000094 -0.000001482 -0.000001253 0.000001325 -0.000001505 0.000001663 0.000002168 -0.000001354 0.000001768 0.000000065 0.000000763 -0.000001525 -0.000000289 0.000001360 0.000000261 -0.000002655 0.000000082 0.000000003 0.000002020 -0.000001003 -0.000000337 0.000001577 0.000000204 -0.000001643 0.000002686 -0.000001071 -0.000000105 0.000000313 0.000000605 -0.000001448 0.000003261 0.000000056 -0.000001179 0.000003616 -0.000000094 0.000000683 0.000000250 0.000000789 0.000000089 -0.000000872 0.000000068 -0.000000101 0.000000695 0.000000284 -0.000001746 0.000003882 -0.000000171 0.000000540 -0.000000619 0.000000128 -0.000000668 0.000001760 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7321,2.4252,-1.2143;-3.3853,-.4476,.6093;-4.3013,.5974,-.4882;-4.7497,3.5935,-1.388;-4.8073,1.2179,-1.1445;-2.2859,-.8797,.2708;-1.4554,-1.7345,1.2004;-1.6707,-.5984,-1.0821;-.0095,-1.2064,1.3089;-1.4354,-2.7491,.7753;-1.9455,-1.7854,2.1769;-.2215,-.0857,-.9443;-1.662,-1.5504,-1.6335;-2.2956,.1053,-1.639;.6407,-1.0295,-.0797;.5834,-1.8964,1.9193;-.0166,-.2422,1.8332;.2192,.0229,-1.9413;-.2348,.9138,-.491;.6456,-2.0136,-.57;2.0796,-.5539,.0224;3.128,-1.3455,-.4651;2.3973,.6832,.6058;4.4556,-.9192,-.375;2.9016,-2.3074,-.9204;3.7216,1.1135,.6979;1.6028,1.3168,.9925;4.7574,.3132,.2074;5.2523,-1.5508,-.7602;3.9453,2.0751,1.1534;5.789,.648,.2792; Gaussian 16 GINC-A1 ERMJ26 Fragmented nitrene ES64L-G16RevC.01 87 C1[X(C13H15NO2)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7321,2.4252,-1.2143;-3.3853,-.4476,.6093;-4.3013,.5974,-.4882;-4.7497,3.5935,-1.388;-4.8073,1.2179,-1.1445;-2.2859,-.8797,.2708;-1.4554,-1.7345,1.2004;-1.6707,-.5984,-1.0821;-.0095,-1.2064,1.3089;-1.4354,-2.7491,.7753;-1.9455,-1.7854,2.1769;-.2215,-.0857,-.9443;-1.662,-1.5504,-1.6335;-2.2956,.1053,-1.639;.6407,-1.0295,-.0797;.5834,-1.8964,1.9193;-.0166,-.2422,1.8332;.2192,.0229,-1.9413;-.2348,.9138,-.491;.6456,-2.0136,-.57;2.0796,-.5539,.0224;3.128,-1.3455,-.4651;2.3973,.6832,.6058;4.4556,-.9192,-.375;2.9016,-2.3074,-.9204;3.7216,1.1135,.6979;1.6028,1.3168,.9925;4.7574,.3132,.2074;5.2523,-1.5508,-.7602;3.9453,2.0751,1.1534;5.789,.648,.2792; Fragmented nitrene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 2 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 4 5 3 6 5 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.1813 1.2116 1.7707 1.2288 1.0353 1.5115 1.5126 1.5432 1.1002 1.0938 1.5434 1.1002 1.0935 1.5435 1.0956 1.0976 1.5433 1.0955 1.0976 1.0994 1.5189 1.4013 1.4041 1.3973 1.088 1.3955 1.0873 1.3961 1.0872 1.3978 1.0872 1.0869 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 3 2 1 2 2 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 6 5 3 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 119.9717 178.1039 127.1093 121.4017 123.0173 115.5808 111.3813 107.0916 109.2241 109.0093 111.8983 108.0648 111.3344 106.8919 110.0464 108.9516 111.6105 107.8226 111.7568 109.309 109.1566 110.212 109.3799 106.8992 111.807 109.2325 109.1466 110.2241 109.4137 106.8866 109.7979 107.4864 111.9888 107.4606 112.0519 107.8257 120.5614 121.2081 118.2305 121.0667 119.2951 119.6381 120.9184 119.7267 119.3549 120.108 119.7439 120.1481 120.2285 119.7119 120.0596 119.4479 120.3027 120.2494 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 A55 A56 4 4 1 1 5 5 6 6 -1 -2 186.1337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5688 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 6 3 3 2 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 2 2 2 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 3 6 6 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 5 7 8 1 9 10 11 9 10 11 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 -25.5355 177.8476 -1.9837 -64.3741 -129.7895 111.11 -5.685 50.0536 -69.0468 174.1582 129.8449 -111.2742 5.5533 -49.9954 68.8854 -174.287 -52.8907 -175.1667 68.2315 65.0598 -57.2161 -173.8179 -175.4705 62.2535 -54.3482 52.8147 175.0863 -68.3758 -64.827 57.4447 173.9825 176.219 -61.5094 55.0285 56.749 -59.8509 -178.1026 178.5061 61.9062 -56.3455 -64.2437 179.1564 60.9047 -56.7407 59.8755 178.1472 -178.443 -61.8268 56.4449 64.295 -179.0888 -60.8171 117.8592 -62.0654 -118.2455 61.8299 -0.1907 179.8848 -179.913 0.0657 0.0138 179.9925 179.9248 -0.0465 -0.0015 -179.9728 -0.0188 179.9899 -179.9974 0.0113 -0.0058 179.9919 179.9656 -0.0367 0.0112 179.9966 -179.9975 -0.0121 0.0009 -179.9845 -179.9967 0.0178 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. 0.00001 0.00108 0.00230 0.00279 0.00381 0.00584 0.00706 0.01462 0.01629 0.01660 0.01741 0.01771 0.01773 0.02180 0.02327 0.02401 0.02483 0.02670 0.02786 0.02872 0.03326 0.03753 0.03808 0.04075 0.04118 0.04497 0.04504 0.04874 0.05012 0.05102 0.05923 0.06110 0.06336 0.06614 0.07065 0.07560 0.07737 0.07883 0.08300 0.08923 0.11070 0.11414 0.11786 0.12235 0.12478 0.12658 0.13094 0.16576 0.17204 0.18375 0.19148 0.19227 0.19430 0.20775 0.21605 0.21898 0.24386 0.24522 0.25702 0.27202 0.28470 0.29618 0.31268 0.31450 0.32978 0.33082 0.33163 0.33284 0.33363 0.34017 0.34150 0.34525 0.34879 0.35660 0.35947 0.35974 0.36086 0.36198 0.40774 0.41747 0.42240 0.47039 0.47126 0.50944 0.81648 0.89438 1.05625 Angle between quadratic step and forces= 88.18 degrees. 1 2 3 0.00018156 0.00000379 0.00000001 0.00002161 0.00000000 0.00000000 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 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 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 2.23226 2.28965 3.34620 2.32218 1.95642 2.85626 2.85836 2.91619 2.07910 2.06689 2.91662 2.07900 2.06645 2.91675 2.07031 2.07413 2.91634 2.07019 2.07408 2.07764 2.87031 2.64803 2.65338 2.64048 2.05602 2.63717 2.05463 2.63822 2.05455 2.64151 2.05458 2.05399 2.09390 3.10850 2.21848 2.11886 2.14706 2.01727 1.94397 1.86910 1.90632 1.90257 1.95299 1.88609 1.94315 1.86562 1.92067 1.90156 1.94797 1.88186 1.95052 1.90780 1.90514 1.92356 1.90904 1.86574 1.95140 1.90647 1.90497 1.92377 1.90963 1.86552 1.91634 1.87599 1.95457 1.87554 1.95567 1.88191 2.10419 2.11548 2.06351 2.11301 2.08209 2.08808 2.11042 2.08963 2.08314 2.09628 2.08993 2.09698 2.09838 2.08937 2.09544 2.08476 2.09968 2.09875 3.24865 3.22133 -0.44568 3.10403 -0.03462 -1.12354 -2.26525 1.93924 -0.09922 0.87360 -1.20509 3.03963 2.26622 -1.94210 0.09692 -0.87258 1.20228 -3.04188 -0.92312 -3.05724 1.19087 1.13551 -0.99861 -3.03369 -3.06254 1.08653 -0.94856 0.92179 3.05583 -1.19338 -1.13144 1.00260 3.03657 3.07560 -1.07354 0.96043 0.99046 -1.04460 -3.10848 3.11552 1.08047 -0.98341 -1.12126 3.12687 1.06299 -0.99031 1.04502 3.10925 -3.11442 -1.07908 0.98515 1.12216 -3.12569 -1.06146 2.05703 -1.08325 -2.06377 1.07914 -0.00333 3.13958 -3.14007 0.00115 0.00024 3.14146 3.14028 -0.00081 -0.00003 -3.14112 -0.00033 3.14142 -3.14155 0.00020 -0.00010 3.14145 3.14099 -0.00064 0.00020 3.14153 -3.14155 -0.00021 0.00002 -3.14132 -3.14154 0.00031 -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 -0.00001 -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 -0.00001 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 0.00000 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 -0.00001 0.00001 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 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 -0.00040 -0.00011 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 0.00001 0.01668 0.00004 -0.00002 -0.01740 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00009 0.00010 0.00010 0.00003 0.00004 0.00005 -0.00004 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00010 0.00010 0.00010 0.00009 0.00010 0.00009 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 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 -0.00040 -0.00011 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 0.00001 0.01668 0.00004 -0.00002 -0.01740 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00009 0.00010 0.00010 0.00003 0.00004 0.00005 -0.00004 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00010 0.00010 0.00010 0.00009 0.00010 0.00009 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 2.23226 2.28966 3.34631 2.32217 1.95641 2.85625 2.85835 2.91618 2.07910 2.06689 2.91662 2.07900 2.06645 2.91674 2.07032 2.07413 2.91634 2.07019 2.07408 2.07764 2.87031 2.64803 2.65338 2.64048 2.05602 2.63717 2.05462 2.63822 2.05455 2.64151 2.05458 2.05399 2.09391 3.10810 2.21837 2.11886 2.14706 2.01726 1.94397 1.86909 1.90633 1.90256 1.95300 1.88609 1.94317 1.86561 1.92066 1.90157 1.94796 1.88187 1.95051 1.90780 1.90514 1.92356 1.90905 1.86574 1.95141 1.90646 1.90498 1.92377 1.90963 1.86551 1.91633 1.87600 1.95458 1.87554 1.95567 1.88191 2.10420 2.11548 2.06351 2.11301 2.08209 2.08808 2.11043 2.08963 2.08313 2.09628 2.08993 2.09698 2.09838 2.08937 2.09544 2.08476 2.09968 2.09875 3.24864 3.22134 -0.42899 3.10406 -0.03464 -1.14094 -2.26530 1.93921 -0.09925 0.87361 -1.20507 3.03966 2.26631 -1.94200 0.09702 -0.87255 1.20232 -3.04184 -0.92316 -3.05727 1.19083 1.13545 -0.99866 -3.03374 -3.06260 1.08648 -0.94861 0.92175 3.05579 -1.19344 -1.13149 1.00255 3.03651 3.07554 -1.07360 0.96036 0.99048 -1.04457 -3.10846 3.11553 1.08048 -0.98341 -1.12124 3.12689 1.06300 -0.99029 1.04505 3.10928 -3.11439 -1.07906 0.98517 1.12220 -3.12565 -1.06142 2.05714 -1.08315 -2.06367 1.07923 -0.00323 3.13967 -3.14009 0.00113 0.00023 3.14146 3.14030 -0.00079 -0.00001 -3.14110 -0.00033 3.14142 -3.14156 0.00019 -0.00011 3.14145 3.14099 -0.00064 0.00021 3.14154 -3.14154 -0.00021 0.00001 -3.14132 -3.14155 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001106 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.405535e-09 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 1 1 2 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 4 5 3 6 5 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.1813 1.2116 1.7707 1.2288 1.0353 1.5115 1.5126 1.5432 1.1002 1.0938 1.5434 1.1002 1.0935 1.5435 1.0956 1.0976 1.5433 1.0955 1.0976 1.0994 1.5189 1.4013 1.4041 1.3973 1.088 1.3955 1.0873 1.3961 1.0872 1.3978 1.0872 1.0869 -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 3 2 1 2 2 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 6 5 3 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 119.9717 178.1039 127.1093 121.4017 123.0173 115.5808 111.3813 107.0916 109.2241 109.0093 111.8983 108.0648 111.3344 106.8919 110.0464 108.9516 111.6105 107.8226 111.7568 109.309 109.1566 110.212 109.3799 106.8992 111.807 109.2325 109.1466 110.2241 109.4137 106.8866 109.7979 107.4864 111.9888 107.4606 112.0519 107.8257 120.5614 121.2081 118.2305 121.0667 119.2951 119.6381 120.9184 119.7267 119.3549 120.108 119.7439 120.1481 120.2285 119.7119 120.0596 119.4479 120.3027 120.2494 -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 A55 4 1 5 6 -1 186.1337 -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 6 3 3 2 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 2 2 2 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 3 6 6 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 5 7 8 1 9 10 11 9 10 11 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 -25.5355 177.8476 -1.9837 -64.3741 -129.7895 111.11 -5.685 50.0536 -69.0468 174.1582 129.8449 -111.2742 5.5533 -49.9954 68.8854 -174.287 -52.8907 -175.1667 68.2315 65.0598 -57.2161 -173.8179 -175.4705 62.2535 -54.3482 52.8147 175.0863 -68.3758 -64.827 57.4447 173.9825 176.219 -61.5094 55.0285 56.749 -59.8509 -178.1026 178.5061 61.9062 -56.3455 -64.2437 179.1564 60.9047 -56.7407 59.8755 178.1472 -178.443 -61.8268 56.4449 64.295 -179.0888 -60.8171 117.8592 -62.0654 -118.2455 61.8299 -0.1907 179.8848 -179.913 0.0657 0.0138 179.9925 179.9248 -0.0465 -0.0015 -179.9728 -0.0188 179.9899 -179.9974 0.0113 -0.0058 179.9919 179.9656 -0.0367 0.0112 179.9966 -179.9975 -0.0121 0.0009 -179.9845 -179.9967 -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 6-31G(d) (6D, 7F) 270 A 270 A 270 508 270 58 58 988.6038490832 31 31 31 1.00e+00 60 F 0.000000 3.659502 0.000000 2.013333 1.770735 0.000000 1.181262 4.709637 3.160224 0.000000 1.211629 2.805668 1.035291 2.388704 0.000000 4.371673 1.228843 2.611446 5.369442 3.572190 0.000000 5.819796 2.393759 4.048213 6.777816 5.044842 1.511467 0.000000 4.304860 2.413202 2.950024 5.210125 3.625093 1.512577 2.558656 0.000000 6.469779 3.530118 4.990291 7.265079 5.908968 2.523222 1.543182 2.974254 0.000000 6.449782 3.021025 4.583528 7.476106 5.549105 2.114820 1.100210 2.851470 2.167466 0.000000 6.082311 2.514042 4.281423 7.035937 5.314320 2.137636 1.093753 3.479291 2.199253 1.775687 0.000000 5.169460 3.543230 4.161663 5.851301 4.771741 2.523618 2.973296 1.543408 2.525381 3.394741 3.950012 0.000000 5.040485 3.035814 3.590336 6.004425 4.218483 2.113125 2.847350 1.100161 3.392166 2.700142 3.828131 2.166882 0.000000 3.391049 2.558945 2.364204 4.272375 2.791311 2.148864 3.486082 1.093521 3.954364 3.836191 4.272994 2.195694 1.772732 0.000000 6.487671 4.125866 5.218953 7.220823 5.988844 2.951382 2.555288 2.556051 1.543478 2.828157 3.514551 1.543258 2.826310 3.513000 0.000000 7.533274 4.423349 5.989608 8.337796 6.938726 3.461832 2.167888 3.971683 1.095563 2.472076 2.544326 3.482330 4.217093 4.995703 2.179686 0.000000 6.215948 3.590085 4.944954 6.891319 5.826653 2.827998 2.167424 3.370755 1.097584 3.068684 2.494059 2.789386 4.054225 4.167844 2.170557 1.761829 0.000000 5.551186 4.440709 4.782966 6.143726 5.227755 3.461759 3.970252 2.167055 3.482399 4.219228 4.991517 1.095498 2.471629 2.534267 2.179597 4.326745 3.791119 0.000000 4.799287 3.604137 4.078763 5.326273 4.628983 2.829133 3.371044 2.167474 2.790259 4.057308 4.162880 1.097558 3.068272 2.493692 2.170779 3.791635 2.604933 1.761612 0.000000 7.002668 4.482338 5.594231 7.824123 6.364492 3.253647 2.761572 2.762268 2.147301 2.584849 3.782966 2.146769 2.582715 3.779250 1.099440 2.492851 3.058071 2.491876 3.057936 0.000000 7.536867 5.497418 6.504032 8.113535 7.206342 4.384730 3.908682 3.909862 2.538699 4.212038 4.728581 2.539458 4.211275 4.726257 1.518903 2.763933 2.787481 2.765862 2.788268 2.130317 0.000000 8.749954 6.662199 7.679229 9.343653 8.366778 5.483573 4.892166 4.895595 3.607006 4.932953 5.737080 3.610549 4.934725 5.735728 2.536743 3.530506 4.048253 3.537333 4.051429 2.572941 1.401277 0.000000 7.561453 5.892139 6.787858 7.970196 7.433435 4.948453 4.587129 4.586924 3.139615 5.147684 5.236555 3.138742 5.145945 5.234133 2.547292 3.416141 2.861717 3.415758 2.860777 3.423960 1.404107 2.407585 0.000000 9.813454 7.916566 8.887996 10.301832 9.537387 6.772523 6.171460 6.175346 4.780691 6.275060 6.945230 4.784781 6.277548 6.944506 3.827888 4.605787 5.033387 4.613865 5.037214 3.968931 2.436544 1.397281 2.786784 0.000000 8.986489 6.732334 7.778561 9.673698 8.479697 5.510663 4.879494 4.883910 3.828349 4.677651 5.775770 3.832751 4.680574 5.774753 2.729664 3.688783 4.512563 3.696925 4.516353 2.301896 2.153906 1.088000 3.395144 2.154000 0.000000 8.765968 7.276911 8.126497 9.069927 8.726287 6.343949 5.930005 5.930944 4.435773 6.443644 6.535023 4.436527 6.443206 6.533330 3.832640 4.516656 4.135285 4.519007 4.136012 4.566019 2.435703 2.784236 1.395532 2.412841 3.872226 0.000000 6.799236 5.304849 6.129298 7.155703 6.757694 4.524112 4.325046 4.322912 3.010957 5.080263 4.859684 3.007626 5.076912 4.856951 2.753231 3.496148 2.399890 3.492170 2.395805 3.801171 2.160476 3.396862 1.087261 3.873992 4.298877 2.148783 0.000000 9.825065 8.188052 9.089775 10.182785 9.702046 7.143891 6.616488 6.619223 5.123022 6.931897 7.294595 5.125864 6.933270 7.293611 4.339606 5.023520 5.073684 5.029490 5.076453 4.788062 2.820722 2.420443 2.421899 1.396088 3.403477 1.397826 3.402147 0.000000 10.756575 8.814877 9.795944 11.264886 10.440801 7.637972 6.990819 6.995657 5.664477 6.965636 7.777509 5.669485 6.969270 7.777273 4.690582 5.394305 6.016606 5.404023 6.021252 4.633874 3.416483 2.154488 3.873976 1.087221 2.474716 3.401141 4.961200 2.157719 0.000000 9.001401 7.771608 8.537218 9.185090 9.089723 6.952533 6.609282 6.609396 5.141249 7.236549 7.117017 5.141099 7.235472 7.115192 4.698858 5.259511 4.639846 5.260387 4.639571 5.529520 3.416328 3.871452 2.152589 3.400292 4.959448 1.087238 2.467406 2.158359 4.303145 0.000000 10.774145 9.245388 10.119526 11.068803 10.706699 8.218139 7.681522 7.684622 6.174207 7.998634 8.327296 6.177436 8.000507 8.326716 5.426527 6.021827 6.075487 6.028533 6.078639 5.853192 3.907644 3.407155 3.407556 2.159112 4.302371 2.160113 4.298819 1.086923 2.490556 2.489979 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0231,1.4763,.0677;2.8949,-1.4163,-.636;4.1319,-.3282,.013;5.3095,2.5993,-.1611;4.8303,.3284,.4042;1.7745,-1.4423,-.1319;.6801,-2.323,-.6898;1.3919,-.6074,1.07;-.6224,-1.5268,-.9158;.4925,-3.1142,.0513;1.0333,-2.797,-1.61;.0796,.1661,.8217;1.243,-1.3037,1.9086;2.212,.0656,1.3353;-1.0571,-.7681,.3561;-1.4146,-2.2119,-1.2372;-.4694,-.8102,-1.7329;-.2111,.6877,1.7401;.2543,.9361,.0593;-1.2161,-1.5142,1.1478;-2.3633,-.0198,.1534;-3.494,-.3405,.9165;-2.4738,1.0061,-.7989;-4.7013,.3398,.7375;-3.4278,-1.1327,1.6593;-3.6773,1.6887,-.9812;-1.6117,1.2746,-1.4046;-4.7972,1.358,-.2129;-5.5652,.0732,1.3413;-3.7409,2.4799,-1.7241;-5.7348,1.8892,-.3547; 0.9687418 0.2003272 0.1791723 1 -709.679075311 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=686855093. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.28D-14 1.04D-09 XBig12= 1.50D+02 6.28D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 4.00D+01 2.70D+00. 93 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 5.60D-01 1.03D-01. 93 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 1.72D-03 3.62D-03. 93 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 2.24D-06 1.43D-04. 70 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 2.15D-09 4.22D-06. 8 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 1.59D-12 1.53D-07. 2 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 1.07D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.24D-15 Solved reduced A of dimension 545 with 96 vectors. Isotropic polarizability for W= 0.000000 176.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2299.900S 2026-05-20T00:34:47.000 -19.18764 -19.15764 -14.33637 -10.31642 -10.28551 -10.19313 -10.19235 -10.19075 -10.19009 -10.18820 -10.18805 -10.18608 -10.18580 -10.18447 -10.18403 -10.18398 -1.08958 -1.05141 -0.91962 -0.85661 -0.82873 -0.76244 -0.75356 -0.73904 -0.70465 -0.62811 -0.61320 -0.59785 -0.58216 -0.56541 -0.53085 -0.50969 -0.49215 -0.47310 -0.45995 -0.45765 -0.44838 -0.44243 -0.43841 -0.43784 -0.42465 -0.42404 -0.41251 -0.40159 -0.38913 -0.37141 -0.36403 -0.35581 -0.35281 -0.34108 -0.32823 -0.32276 -0.31294 -0.30622 -0.28281 -0.25641 -0.24779 -0.23948 -0.02764 0.00026 0.00270 0.03511 0.07771 0.09961 0.10213 0.10950 0.12838 0.13936 0.14567 0.14852 0.15334 0.16121 0.17182 0.18079 0.18183 0.18686 0.19449 0.19723 0.20428 0.22160 0.24218 0.24349 0.24832 0.26553 0.27960 0.28878 0.31145 0.31887 0.33998 0.34734 0.35731 0.39303 0.43747 0.47194 0.51051 0.51353 0.52489 0.52761 0.53577 0.54031 0.54637 0.55008 0.55573 0.57102 0.57221 0.58721 0.59982 0.60689 0.60804 0.61190 0.61411 0.61916 0.62623 0.63159 0.64386 0.65643 0.66444 0.66802 0.68256 0.70833 0.72987 0.73678 0.75056 0.77035 0.77679 0.78453 0.80114 0.83062 0.83565 0.84074 0.84659 0.85355 0.85837 0.86132 0.86628 0.87550 0.88758 0.90275 0.90986 0.91519 0.92150 0.93848 0.94675 0.95739 0.96424 0.97757 0.98440 0.99034 1.00854 1.01506 1.02416 1.04366 1.07471 1.08850 1.11461 1.12261 1.14765 1.16158 1.18841 1.19389 1.21552 1.26348 1.29292 1.32317 1.34687 1.35852 1.40581 1.42024 1.42726 1.43486 1.43970 1.44406 1.45221 1.46160 1.48232 1.48409 1.50026 1.51273 1.51944 1.52274 1.60243 1.62679 1.67439 1.67968 1.71769 1.72369 1.72890 1.75005 1.78255 1.80227 1.81620 1.82337 1.83243 1.84105 1.86363 1.87455 1.91265 1.92403 1.93061 1.95104 1.96069 1.96411 1.97878 1.98454 2.02222 2.02485 2.03302 2.03500 2.03907 2.04370 2.07904 2.10770 2.11280 2.14353 2.14514 2.15084 2.18801 2.20679 2.21587 2.25724 2.29883 2.30958 2.31367 2.34138 2.35098 2.37773 2.41541 2.42992 2.44245 2.47359 2.48695 2.53569 2.55505 2.58211 2.59702 2.63177 2.63957 2.67301 2.68146 2.72239 2.74410 2.75308 2.76588 2.77781 2.81750 2.91270 2.92800 2.96000 2.98648 3.00231 3.03569 3.07847 3.14413 3.41169 3.82585 4.07329 4.09537 4.12074 4.15005 4.18187 4.26416 4.29518 4.29814 4.33352 4.40029 4.55741 4.55862 4.57114 4.61769 4.71970 1-A. Mulliken charges: 1 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 C O H O N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.604455 -0.489563 0.411703 -0.431504 -0.670210 0.478151 -0.347289 -0.359957 -0.279083 0.184223 0.171363 -0.277593 0.186133 0.172039 -0.178827 0.160401 0.159044 0.161240 0.158656 0.142826 0.171686 -0.215842 -0.203264 -0.149741 0.145518 -0.153720 0.150646 -0.152703 0.150374 0.150796 0.150045 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 12 15 21 22 23 24 26 28 C O O N C C C C C C C C C C C C 0.604455 -0.489563 -0.431504 -0.258507 0.478151 0.008297 -0.001785 0.040362 0.042303 -0.036002 0.171686 -0.070324 -0.052618 0.000633 -0.002925 -0.002659 0.00000 215.222 -9.984 171.307 -14.549 -30.238 141.974 235.895 -6.423 219.494 -24.046 -48.489 175.502 -0.0002 0.0006 0.0011 4.7904 5.7414 9.6040 12.6612 26.7409 42.9023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6410 24.7459 42.8243 50.1705 79.3744 93.6305 109.2064 147.4934 165.4076 206.4405 256.7944 295.2955 304.1306 419.0291 431.3237 445.0050 487.4644 508.5290 552.6083 566.5832 615.7039 623.6424 633.9976 703.5453 718.2215 759.1684 770.0292 777.6360 780.7168 838.7851 864.3645 893.7027 923.9438 925.1766 939.5890 969.9657 975.8339 995.9819 1001.7060 1015.5637 1029.4693 1060.7455 1078.3436 1104.6362 1129.3543 1134.5285 1193.2580 1196.1059 1217.6576 1228.8426 1238.1267 1291.9919 1300.4293 1316.4511 1328.6658 1338.7749 1365.0573 1366.9680 1370.8094 1382.0158 1398.7103 1425.1744 1482.0214 1491.3063 1500.6102 1509.0987 1521.0599 1543.4659 1639.8471 1661.2268 1764.0882 2333.8261 3026.3316 3031.8832 3038.5388 3051.9346 3056.4965 3099.3782 3102.3481 3122.4531 3126.5482 3175.8299 3180.9420 3189.4751 3190.2754 3197.6861 3209.0798 10.5642 5.1090 4.5840 6.3583 5.8527 5.0224 5.4827 4.0540 3.7196 2.6870 4.8857 3.6880 2.9233 2.9732 3.5087 2.0028 2.4005 3.5994 3.2897 5.7754 4.8551 6.0142 6.4025 3.8945 1.8125 1.6348 1.8160 1.8965 1.5394 2.3286 1.2462 3.0666 1.3214 1.3693 1.2806 2.1235 1.3950 2.4496 1.2584 6.1365 2.1876 2.1525 1.7355 1.8261 1.5541 2.0116 1.0950 1.9611 1.1430 2.1109 1.4016 1.4615 1.4991 1.9125 1.3329 9.7913 1.6269 1.7728 1.5050 1.3590 1.4099 1.4638 1.1034 1.1108 2.0234 1.0912 1.0973 2.1800 5.3442 5.5548 10.1661 10.1039 1.0827 1.0680 1.0685 1.0612 1.0619 1.1028 1.1031 1.0968 1.0958 1.0868 1.0869 1.0978 1.0905 1.0944 1.0981 0.0006 0.0018 0.0050 0.0094 0.0217 0.0259 0.0385 0.0520 0.0600 0.0675 0.1898 0.1895 0.1593 0.3076 0.3846 0.2337 0.3361 0.5484 0.5919 1.0923 1.0844 1.3782 1.5163 1.1358 0.5509 0.5551 0.6344 0.6757 0.5528 0.9653 0.5486 1.4431 0.6646 0.6906 0.6661 1.1771 0.7827 1.4317 0.7440 3.7289 1.3660 1.4270 1.1890 1.3129 1.1679 1.5255 0.9186 1.6531 0.9985 1.8780 1.2659 1.4374 1.4936 1.9528 1.3863 10.3397 1.7862 1.9518 1.6662 1.5293 1.6252 1.7518 1.4278 1.4556 2.6845 1.4641 1.4958 3.0599 8.4672 9.0319 18.6399 32.4248 5.8424 5.7841 5.8126 5.8238 5.8447 6.2414 6.2554 6.3004 6.3111 6.4581 6.4796 6.5798 6.5392 6.5932 6.6630 0.3903 0.5265 0.9387 1.2188 3.3200 0.3320 0.5999 4.2254 4.1612 18.9259 4.4886 3.2509 0.1756 0.0209 5.0185 5.9786 0.5810 46.1906 31.6786 68.4533 4.8779 4.1494 0.1499 1.7531 36.7524 93.8392 42.1568 45.8263 9.0622 6.0893 0.0222 2.4127 150.8592 50.9034 140.0766 6.9363 0.3693 7.6342 0.0565 0.9391 3.7671 5.3505 3.3463 5.0319 1.6416 2.1946 0.1073 53.7621 0.1301 0.7635 10.6341 3.9600 13.0688 6.6037 1.7727 41.6220 0.1418 2.9082 23.9462 8.5490 2.1843 5.3346 11.3395 15.5381 4.0299 5.1791 4.4643 20.5252 1.4602 9.8141 487.0562 833.2630 22.1036 0.5353 14.8513 26.4259 60.6768 42.4303 49.5841 27.0649 16.3642 11.6471 5.3468 2381.8240 23.3508 52.8510 22.9240 0.30 -0.06 0.01 -0.02 0.15 0.01 -0.02 0.10 0.09 0.58 -0.15 -0.12 -0.01 0.04 0.17 -0.03 0.12 -0.01 0.00 0.10 -0.03 -0.06 0.10 -0.01 -0.03 0.05 -0.03 0.03 0.08 -0.05 0.02 0.12 -0.04 -0.09 0.06 -0.00 -0.04 0.09 -0.01 -0.09 0.13 -0.01 -0.06 0.02 -0.02 -0.00 0.03 -0.04 -0.05 0.07 -0.01 -0.11 0.03 0.00 -0.12 0.07 0.01 -0.03 -0.00 -0.03 -0.09 -0.03 -0.00 -0.07 -0.08 0.00 -0.13 -0.03 0.00 -0.10 -0.12 0.01 -0.04 -0.08 -0.00 -0.16 -0.07 0.02 -0.14 0.01 0.00 -0.14 -0.12 0.02 -0.08 -0.16 0.02 -0.19 -0.07 0.02 -0.16 -0.16 0.03 0.05 -0.05 0.09 -0.01 0.01 -0.09 0.05 -0.05 -0.13 0.01 0.01 0.28 0.11 -0.12 -0.13 -0.00 0.04 -0.06 -0.01 -0.01 0.04 0.03 0.13 -0.11 -0.04 -0.04 0.04 0.03 0.04 0.10 -0.04 -0.07 0.06 0.02 0.10 -0.12 0.07 0.20 -0.05 0.04 0.16 -0.19 0.01 0.05 0.00 -0.04 -0.08 0.13 -0.08 -0.11 -0.02 0.05 0.17 -0.15 -0.03 0.04 -0.19 0.06 0.10 0.07 -0.01 0.01 0.00 0.04 0.09 0.12 -0.08 -0.10 -0.11 0.03 0.06 0.12 0.10 0.18 0.21 -0.10 -0.13 -0.11 -0.13 -0.16 -0.19 -0.05 -0.05 0.01 0.07 0.12 0.21 -0.16 -0.22 -0.19 -0.06 -0.08 0.01 -0.04 0.07 0.04 -0.00 0.04 -0.02 -0.08 0.09 0.07 0.06 0.03 -0.04 -0.15 0.12 0.15 -0.00 -0.03 -0.02 0.03 -0.03 -0.08 -0.04 -0.10 0.01 0.02 -0.04 -0.08 0.02 -0.06 -0.11 0.05 0.01 -0.09 -0.04 -0.11 0.01 -0.06 -0.15 -0.03 -0.06 -0.11 0.08 -0.02 -0.10 -0.06 0.04 -0.04 -0.12 0.03 -0.02 -0.05 -0.07 -0.16 0.03 -0.04 -0.07 0.05 -0.05 -0.13 -0.10 -0.00 -0.06 -0.04 0.05 0.11 0.11 -0.02 -0.15 -0.14 0.09 0.19 0.17 0.07 0.18 0.18 0.02 -0.07 -0.08 -0.06 -0.27 -0.24 0.07 0.10 0.07 0.13 0.32 0.29 0.00 -0.14 -0.16 0.10 0.16 0.12 -0.06 -0.11 0.04 0.15 -0.14 0.19 0.13 -0.18 0.27 -0.20 -0.12 -0.14 0.07 -0.08 0.23 0.06 0.04 0.01 0.05 0.12 -0.12 0.01 0.11 -0.06 0.06 0.13 -0.13 0.01 0.07 -0.18 0.09 0.17 -0.12 0.01 0.09 -0.09 -0.00 0.13 -0.03 0.00 0.11 -0.06 0.03 0.07 -0.10 0.07 0.15 -0.18 0.09 0.17 -0.09 -0.01 0.10 -0.10 0.00 0.09 -0.09 0.07 0.04 -0.13 0.00 0.03 -0.05 0.06 0.01 0.04 -0.09 0.01 -0.05 0.03 -0.03 0.11 0.13 0.02 0.04 -0.13 -0.03 0.02 -0.14 0.03 -0.11 -0.06 -0.05 0.10 0.08 -0.05 0.17 -0.20 -0.04 0.01 -0.09 -0.08 0.15 0.13 0.02 -0.08 0.02 0.04 0.18 0.14 0.00 0.01 -0.02 0.08 0.02 0.34 -0.06 -0.24 -0.02 0.01 0.09 0.02 0.06 -0.06 -0.10 -0.07 0.13 0.04 0.08 -0.09 -0.04 -0.00 -0.15 0.09 0.14 -0.08 -0.12 -0.10 0.15 -0.09 -0.14 0.08 -0.12 -0.07 0.19 -0.07 -0.07 -0.04 0.07 0.12 -0.24 0.11 0.17 0.01 -0.19 -0.23 0.21 -0.11 0.01 0.26 -0.12 -0.16 -0.13 -0.06 -0.05 -0.04 -0.05 0.02 0.00 -0.05 -0.06 -0.06 -0.03 0.06 0.03 -0.06 0.03 0.02 -0.03 -0.02 -0.04 -0.05 -0.11 -0.08 -0.02 0.04 0.00 -0.02 0.11 0.06 -0.02 -0.04 -0.06 0.00 0.08 0.02 -0.04 -0.10 0.01 -0.04 0.18 -0.15 0.01 -0.07 0.03 -0.11 -0.10 -0.07 0.01 -0.09 0.08 0.00 0.08 -0.06 -0.01 0.10 -0.07 0.05 -0.07 0.06 -0.00 0.13 0.04 0.02 0.05 -0.12 -0.04 0.18 -0.12 0.05 -0.03 0.20 0.07 -0.17 -0.02 0.06 -0.10 0.12 0.03 0.04 0.11 -0.02 0.17 0.00 -0.01 0.19 0.10 0.07 -0.15 0.27 0.03 0.06 0.29 -0.00 -0.02 0.05 0.04 0.05 0.11 0.02 0.08 0.09 0.04 -0.03 0.02 -0.00 -0.00 -0.04 0.02 0.15 0.17 0.01 -0.12 -0.12 0.06 -0.04 0.03 -0.02 -0.12 -0.16 -0.02 0.01 -0.06 0.00 -0.20 -0.21 -0.05 -0.20 -0.28 0.02 -0.09 0.04 -0.02 0.26 -0.09 0.10 -0.04 0.13 -0.14 -0.08 -0.08 0.16 -0.09 0.13 0.02 0.14 -0.02 0.09 -0.01 0.07 -0.03 0.13 -0.04 -0.00 -0.17 0.05 0.20 0.02 0.14 0.11 -0.04 0.09 -0.10 -0.00 -0.05 0.06 0.15 -0.01 -0.09 0.22 -0.08 -0.04 -0.10 -0.00 0.06 -0.28 0.14 -0.10 -0.23 -0.02 -0.14 0.02 -0.08 -0.16 -0.02 -0.09 -0.03 -0.05 0.05 -0.05 -0.11 -0.05 -0.07 -0.08 -0.07 0.02 -0.06 -0.00 -0.01 0.04 -0.01 -0.13 -0.12 -0.11 0.09 0.07 0.07 0.03 -0.10 -0.00 0.07 0.13 0.08 -0.03 0.08 -0.01 0.15 0.12 0.12 0.13 0.24 0.14 -0.04 -0.06 -0.02 -0.10 0.18 -0.04 -0.14 0.00 -0.07 -0.01 -0.06 0.01 -0.07 -0.06 -0.07 -0.03 -0.02 0.12 0.01 -0.08 0.16 -0.04 -0.06 0.15 0.13 0.05 -0.08 -0.16 0.04 0.24 0.07 -0.21 0.25 0.04 0.03 -0.02 -0.21 -0.06 0.11 -0.02 -0.13 0.24 0.06 0.07 -0.12 0.10 0.12 -0.18 0.32 0.03 -0.05 -0.03 0.07 -0.07 0.17 0.00 -0.03 0.02 0.05 -0.13 0.05 0.04 -0.11 0.11 -0.02 -0.06 -0.04 0.06 -0.08 0.07 -0.06 0.04 0.18 -0.04 -0.08 -0.08 0.02 0.02 -0.08 0.10 -0.12 -0.02 -0.04 0.08 0.12 -0.11 0.09 -0.16 0.04 0.04 -0.04 -0.06 0.16 0.10 0.06 0.05 -0.05 0.03 -0.04 0.21 0.08 0.18 -0.03 0.07 -0.06 0.23 0.06 0.14 -0.04 -0.09 -0.01 -0.05 -0.07 -0.04 -0.05 -0.18 0.05 -0.09 -0.09 0.03 -0.02 -0.11 -0.07 -0.08 -0.01 -0.08 0.09 -0.00 -0.13 -0.28 -0.21 -0.02 0.01 -0.30 0.19 0.00 0.05 -0.01 -0.12 -0.12 0.17 -0.18 -0.16 -0.05 0.13 0.19 -0.22 0.23 -0.15 -0.25 0.01 0.12 0.06 0.01 0.07 0.01 0.03 0.05 0.02 -0.02 0.07 0.01 -0.00 -0.01 0.01 0.06 0.06 0.03 -0.06 0.01 -0.00 -0.03 0.10 0.01 -0.05 -0.03 -0.01 0.01 -0.04 0.01 -0.09 0.00 -0.01 -0.08 -0.09 -0.03 -0.06 -0.04 -0.03 0.04 0.09 0.12 -0.17 -0.03 -0.03 0.02 -0.04 0.03 -0.11 -0.04 -0.11 0.00 0.06 0.04 0.06 0.09 -0.13 -0.07 -0.04 0.08 -0.06 -0.07 0.04 0.20 -0.09 -0.29 0.11 0.32 -0.23 0.03 0.05 -0.11 -0.26 -0.08 0.01 -0.05 -0.12 0.24 0.01 0.01 0.02 -0.03 -0.18 0.21 -0.27 -0.12 -0.04 0.02 0.23 -0.22 0.13 -0.11 -0.25 0.06 0.07 0.09 0.01 -0.01 0.02 0.01 -0.01 0.02 0.03 -0.02 0.02 0.02 -0.00 -0.00 0.01 0.00 0.03 0.04 -0.01 0.00 0.04 -0.02 0.03 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.05 -0.02 -0.00 0.03 -0.01 -0.03 -0.02 -0.02 -0.02 0.19 0.01 -0.04 -0.01 -0.05 -0.08 0.00 -0.02 0.01 -0.06 -0.02 -0.04 0.18 -0.00 -0.03 0.17 -0.01 0.03 0.11 -0.10 0.01 0.06 -0.13 0.11 0.31 -0.04 0.04 0.11 0.01 -0.01 0.06 -0.11 0.09 0.14 -0.19 -0.06 0.06 -0.07 0.11 -0.02 -0.01 0.02 0.12 -0.25 0.21 -0.07 -0.20 0.02 0.10 -0.19 0.14 0.05 -0.04 0.16 -0.15 0.04 0.05 -0.05 0.08 -0.06 -0.07 0.09 -0.06 -0.14 0.10 -0.05 -0.10 0.05 -0.01 -0.06 0.09 -0.06 -0.19 0.08 -0.00 -0.18 0.16 -0.08 -0.17 0.06 0.01 -0.06 0.01 0.03 -0.21 0.08 0.00 -0.19 0.05 0.04 -0.01 -0.01 -0.00 0.01 0.04 0.05 -0.04 0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.02 0.01 0.04 -0.06 0.02 -0.05 0.06 -0.04 0.01 -0.11 -0.11 0.03 0.01 0.08 0.11 -0.13 0.09 -0.11 -0.10 -0.05 0.07 0.10 0.01 -0.11 0.16 -0.12 -0.05 -0.11 -0.11 0.06 -0.15 -0.14 0.04 -0.12 -0.12 -0.20 -0.16 -0.04 -0.16 -0.04 -0.00 -0.08 -0.15 -0.15 0.03 0.05 0.03 0.08 0.14 0.14 0.07 0.16 0.14 0.03 0.02 0.03 0.11 0.20 0.20 0.01 0.05 0.04 0.09 0.24 0.20 -0.05 -0.14 -0.13 0.03 -0.00 0.02 0.00 0.05 0.04 -0.13 -0.33 -0.31 0.00 0.01 0.00 -0.04 -0.03 0.04 0.00 0.00 0.03 0.00 0.00 -0.00 0.01 0.00 0.00 -0.07 0.05 -0.03 -0.05 0.03 -0.05 -0.02 0.05 -0.01 -0.12 -0.10 0.07 0.08 -0.04 -0.08 -0.04 0.10 -0.08 -0.06 -0.01 0.15 0.10 0.01 -0.01 -0.01 0.06 -0.07 -0.00 0.02 0.01 -0.14 -0.19 0.31 -0.31 -0.21 -0.06 -0.12 -0.22 0.26 -0.13 0.17 0.32 -0.11 0.06 0.03 0.08 0.07 -0.11 0.15 -0.01 -0.08 0.03 0.07 -0.11 0.12 -0.07 0.02 0.24 -0.03 -0.11 -0.02 0.02 -0.02 -0.01 0.10 -0.15 0.05 -0.05 0.06 0.16 -0.13 0.05 -0.12 0.03 0.01 0.02 -0.07 0.13 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.00 -0.02 0.02 0.00 0.01 0.00 0.00 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.06 0.14 0.15 -0.06 -0.14 -0.15 -0.06 -0.14 -0.14 0.13 0.31 0.32 0.06 0.14 0.14 -0.12 -0.30 -0.31 -0.00 -0.00 -0.00 -0.12 -0.30 -0.31 0.12 0.30 0.31 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.02 -0.05 -0.05 0.09 -0.05 -0.06 -0.00 0.01 0.00 -0.00 0.01 0.01 0.04 0.08 0.09 -0.09 0.21 0.08 0.18 0.02 0.16 -0.16 0.00 -0.11 -0.16 0.32 0.18 -0.00 0.05 0.19 0.08 -0.17 -0.05 0.32 0.08 0.23 0.08 0.18 0.03 -0.04 -0.07 -0.07 -0.07 -0.15 0.01 -0.30 -0.04 -0.17 0.00 0.00 -0.18 0.16 -0.29 -0.16 -0.06 -0.13 -0.13 0.01 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.02 -0.03 -0.00 -0.00 -0.01 -0.02 -0.05 -0.06 0.01 0.01 0.02 -0.01 -0.04 -0.03 -0.01 -0.01 -0.02 0.01 0.02 0.03 -0.00 -0.00 -0.01 0.11 -0.03 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.05 0.10 -0.11 -0.02 0.07 0.10 -0.10 -0.08 -0.04 -0.04 0.03 0.00 -0.02 0.34 0.39 -0.14 -0.28 0.24 -0.05 0.02 -0.01 -0.32 -0.33 -0.28 -0.11 -0.21 0.34 -0.05 0.04 -0.02 -0.00 -0.03 0.05 -0.06 -0.02 -0.05 -0.03 -0.04 0.03 -0.03 0.06 0.04 -0.03 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.03 -0.00 0.00 0.02 -0.02 0.02 0.03 -0.03 0.01 0.04 -0.01 -0.01 0.05 -0.03 0.02 0.05 -0.03 0.00 0.00 0.01 0.01 0.02 -0.01 -0.00 0.05 -0.03 -0.00 0.00 -0.00 -0.00 0.03 0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.02 0.01 -0.01 0.03 0.02 -0.04 -0.01 -0.03 0.02 0.10 0.14 0.03 -0.05 -0.06 -0.09 0.13 -0.06 -0.08 -0.11 -0.08 0.04 0.03 0.02 -0.11 0.10 -0.08 -0.12 -0.09 0.14 0.06 0.21 -0.20 0.16 0.32 0.36 0.04 0.19 -0.22 -0.12 -0.35 -0.33 -0.23 -0.05 0.15 0.01 0.04 -0.05 0.06 0.02 -0.04 0.03 0.05 -0.06 0.04 -0.03 0.02 0.12 0.01 -0.05 -0.00 0.01 -0.01 0.01 0.09 -0.08 0.02 -0.04 0.02 0.07 -0.05 0.04 -0.07 0.03 0.02 0.01 -0.06 0.04 -0.06 0.01 0.04 0.08 0.18 0.18 -0.22 0.07 0.21 0.02 -0.02 -0.01 0.01 -0.02 -0.04 -0.02 -0.04 -0.06 -0.09 -0.09 -0.01 0.05 -0.04 -0.14 -0.07 0.02 -0.05 -0.16 0.09 0.17 -0.19 -0.33 0.08 0.06 -0.09 -0.02 0.24 0.05 -0.03 0.06 0.03 -0.35 0.00 0.00 0.01 -0.11 0.07 -0.06 -0.02 0.02 -0.03 0.13 -0.10 0.01 0.01 -0.07 -0.01 -0.02 -0.04 -0.03 0.05 0.12 0.12 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.06 -0.06 -0.04 -0.10 -0.11 -0.02 -0.05 -0.05 -0.05 -0.12 -0.13 0.03 0.08 0.08 -0.07 -0.18 -0.19 -0.08 -0.18 -0.18 0.05 0.12 0.13 0.12 -0.05 -0.11 -0.03 -0.07 -0.07 0.21 -0.08 -0.22 -0.05 0.02 0.04 -0.04 0.02 0.05 0.01 0.02 0.03 0.08 -0.01 0.00 -0.08 0.04 0.04 0.05 -0.04 -0.03 0.12 -0.10 -0.09 0.17 0.11 -0.03 -0.08 -0.00 -0.02 -0.18 -0.01 -0.02 -0.11 0.02 0.15 -0.01 -0.02 -0.02 0.08 -0.07 -0.07 0.09 -0.05 -0.03 -0.14 -0.02 -0.02 -0.11 0.01 -0.01 -0.02 -0.03 -0.04 0.06 0.16 0.17 0.01 0.03 0.04 0.01 0.03 0.03 -0.03 -0.08 -0.08 -0.05 -0.14 -0.14 -0.03 -0.08 -0.08 -0.05 -0.14 -0.15 0.05 0.11 0.12 -0.12 -0.29 -0.30 -0.12 -0.29 -0.30 0.06 0.13 0.13 -0.31 0.16 0.35 -0.04 -0.12 -0.12 -0.38 0.19 0.36 0.13 -0.05 -0.14 0.14 -0.06 -0.13 0.01 0.03 0.02 0.08 0.04 0.01 -0.04 0.04 0.06 0.05 -0.03 -0.01 0.13 -0.04 -0.07 0.16 0.16 -0.01 -0.05 0.01 -0.01 -0.14 -0.03 -0.01 -0.08 0.03 0.22 -0.00 -0.02 -0.02 0.10 -0.07 -0.03 0.05 -0.03 -0.01 -0.11 0.01 -0.03 -0.06 0.00 -0.02 -0.01 -0.03 -0.02 0.03 0.07 0.07 0.01 0.02 0.02 0.01 0.02 0.02 -0.01 -0.03 -0.04 -0.03 -0.06 -0.06 -0.02 -0.04 -0.04 -0.03 -0.06 -0.07 0.02 0.05 0.05 -0.05 -0.14 -0.14 -0.06 -0.14 -0.14 0.02 0.05 0.05 0.02 0.00 0.05 0.07 0.05 -0.06 -0.02 0.04 -0.09 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 0.13 -0.17 0.11 0.02 -0.04 0.00 0.04 -0.02 0.02 -0.05 0.03 0.00 -0.05 -0.21 -0.21 -0.02 0.16 -0.12 -0.05 0.02 -0.01 0.13 0.20 0.21 -0.02 0.13 -0.17 -0.16 0.18 -0.11 -0.01 -0.08 0.11 -0.08 -0.12 -0.14 -0.01 -0.11 0.08 0.04 0.14 0.14 -0.17 0.18 -0.11 -0.20 0.10 -0.02 -0.10 -0.09 0.13 0.04 0.06 -0.07 -0.06 -0.08 0.11 0.06 -0.11 0.09 0.09 0.06 -0.09 0.16 -0.10 0.03 0.21 -0.11 0.02 -0.18 0.08 0.00 -0.07 0.08 -0.05 0.21 -0.10 0.01 0.42 -0.01 0.39 0.00 -0.02 0.03 -0.39 0.39 -0.50 -0.15 0.03 -0.16 -0.16 -0.04 -0.14 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.04 0.03 -0.00 -0.02 0.02 0.01 -0.01 -0.00 -0.01 -0.04 -0.04 0.01 -0.02 0.03 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.00 -0.02 -0.01 0.02 -0.02 0.01 0.02 -0.01 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.03 0.01 -0.01 0.03 -0.00 0.01 0.01 -0.00 0.01 -0.03 0.01 -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 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.03 -0.00 -0.01 -0.01 -0.03 0.02 -0.01 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.03 0.02 -0.02 0.00 -0.01 0.01 -0.00 0.01 0.02 -0.01 0.03 0.05 -0.01 -0.01 -0.01 -0.04 -0.03 -0.02 0.03 -0.03 0.01 -0.05 -0.08 0.10 0.12 -0.23 0.17 -0.29 -0.00 0.12 0.33 0.01 -0.14 -0.03 -0.20 0.21 -0.12 0.26 -0.20 -0.21 -0.11 0.19 0.05 0.08 -0.10 0.25 0.12 -0.21 0.04 0.24 -0.24 -0.13 -0.15 0.20 0.02 -0.00 -0.01 -0.14 -0.06 0.09 -0.09 0.03 0.12 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.19 0.20 -0.11 0.08 0.01 0.01 0.06 -0.04 -0.04 0.12 -0.08 0.01 0.34 0.04 0.10 0.19 0.04 0.04 0.12 -0.06 0.03 0.23 -0.23 -0.17 0.12 -0.10 -0.08 -0.02 0.01 0.00 0.13 0.01 -0.20 0.30 -0.01 0.09 0.18 0.13 -0.07 0.22 -0.20 -0.10 -0.09 0.03 0.01 -0.10 0.05 -0.01 -0.08 -0.05 0.08 0.00 0.07 -0.06 -0.07 -0.05 0.07 0.01 -0.05 0.08 0.01 0.08 -0.09 0.07 -0.00 0.01 0.11 -0.05 0.01 -0.15 0.07 -0.00 -0.12 0.11 -0.05 0.11 -0.05 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 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.02 -0.01 0.00 -0.00 0.01 0.00 0.02 0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.08 0.02 0.05 0.05 0.02 0.05 0.06 -0.04 -0.10 -0.10 0.14 0.35 0.36 -0.04 -0.10 -0.10 0.14 0.34 0.35 0.02 0.05 0.05 0.06 0.13 0.13 0.06 0.12 0.13 0.15 0.38 0.39 0.05 -0.03 -0.06 -0.05 -0.01 -0.02 -0.58 0.26 0.60 -0.02 0.01 0.02 0.00 0.00 0.01 -0.01 -0.05 0.04 0.04 0.10 0.05 -0.02 -0.05 -0.09 0.04 0.04 0.05 0.01 0.04 -0.02 0.04 0.17 0.02 -0.00 -0.05 -0.05 0.01 0.03 -0.02 -0.07 0.03 -0.12 0.01 0.04 -0.04 0.12 -0.11 0.18 -0.08 -0.06 -0.06 0.06 -0.20 0.05 -0.02 0.07 0.07 0.02 0.03 -0.04 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.02 0.01 -0.00 0.02 -0.01 -0.01 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.05 -0.02 -0.05 0.06 -0.02 -0.04 -0.53 0.23 0.56 -0.02 0.01 0.02 -0.00 0.00 -0.00 0.03 0.02 -0.07 -0.02 -0.09 -0.07 0.01 0.06 0.13 -0.03 -0.03 -0.05 -0.04 0.04 0.06 -0.05 -0.26 -0.00 -0.02 0.06 0.07 0.06 0.03 0.11 -0.01 0.08 0.15 -0.00 -0.03 0.05 -0.09 0.06 -0.09 0.00 0.03 0.01 -0.08 0.30 -0.09 0.04 -0.12 -0.11 -0.02 -0.04 0.03 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.02 -0.02 0.00 0.01 -0.02 0.02 -0.01 0.01 -0.03 -0.01 -0.01 -0.04 0.01 -0.02 0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.02 -0.02 0.00 -0.02 0.02 -0.00 -0.01 -0.01 -0.04 0.03 -0.03 -0.01 0.07 0.00 0.01 -0.01 -0.03 -0.01 -0.04 0.00 -0.02 -0.05 0.04 0.04 0.00 0.01 0.01 -0.01 -0.00 -0.05 0.02 -0.01 -0.03 -0.01 -0.04 -0.01 -0.04 -0.02 -0.00 -0.00 -0.01 -0.00 0.06 0.14 0.14 -0.02 -0.06 -0.06 -0.03 -0.06 -0.06 0.00 0.00 0.00 0.02 0.06 0.06 0.00 0.00 0.00 0.02 0.05 0.05 -0.03 -0.08 -0.09 0.15 0.36 0.38 0.15 0.37 0.38 0.15 0.36 0.37 0.01 -0.01 -0.02 0.02 0.01 0.00 -0.14 0.08 0.12 -0.00 0.00 0.01 0.00 -0.00 0.00 0.03 0.05 0.04 -0.08 -0.04 0.06 0.09 0.06 -0.03 -0.08 -0.04 0.01 0.06 -0.30 -0.19 -0.02 0.29 -0.09 0.05 0.01 -0.05 -0.26 -0.12 -0.23 0.10 -0.11 0.36 -0.02 -0.05 -0.03 -0.12 0.15 -0.32 0.22 0.10 0.18 0.01 -0.28 0.09 -0.09 0.22 0.14 0.01 0.01 0.04 -0.00 -0.01 -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 -0.01 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 0.04 -0.02 0.00 0.01 -0.03 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.09 -0.08 -0.04 -0.06 0.04 -0.02 -0.02 0.08 -0.01 -0.01 0.07 0.30 -0.25 -0.07 -0.16 0.20 -0.15 -0.03 -0.06 0.01 0.36 -0.08 0.10 -0.14 0.20 -0.11 -0.06 0.16 -0.13 -0.11 0.17 -0.07 0.31 -0.09 0.04 -0.13 0.10 -0.11 0.27 -0.15 -0.02 -0.13 0.18 -0.12 -0.01 0.01 -0.00 0.03 0.01 -0.02 -0.01 -0.07 0.07 0.06 0.02 -0.05 0.00 0.01 -0.02 0.02 -0.09 0.07 -0.01 -0.07 0.09 -0.04 0.03 -0.01 0.10 -0.04 -0.02 0.16 -0.10 0.05 -0.03 0.05 -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 -0.01 -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 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.05 -0.05 0.02 0.05 0.05 -0.02 -0.05 -0.05 0.14 0.35 0.36 0.02 0.05 0.05 -0.13 -0.33 -0.34 -0.00 0.00 0.00 0.13 0.32 0.33 -0.13 -0.33 -0.34 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.03 -0.00 -0.01 0.04 -0.06 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.04 -0.05 -0.11 -0.02 -0.01 -0.08 0.04 0.07 0.07 0.06 0.13 -0.03 -0.07 -0.04 -0.34 0.04 -0.13 -0.02 -0.13 -0.08 0.00 0.05 0.09 -0.22 0.22 0.07 0.24 -0.03 -0.07 -0.10 0.14 0.35 0.03 -0.06 0.02 -0.29 -0.30 -0.07 0.03 -0.01 0.06 0.36 -0.07 -0.07 0.05 -0.02 0.01 -0.04 -0.02 0.04 0.01 0.04 -0.04 -0.12 -0.02 0.06 -0.03 -0.03 0.04 -0.01 0.08 -0.07 0.01 0.03 -0.06 0.03 -0.02 0.00 -0.18 0.07 0.02 -0.11 0.10 -0.05 0.04 0.01 -0.01 -0.03 0.01 -0.04 0.01 -0.01 0.01 -0.22 0.49 -0.43 0.00 -0.01 0.01 0.03 -0.03 0.05 0.01 0.03 0.02 -0.00 -0.04 0.03 -0.01 0.04 -0.04 0.00 0.04 -0.03 -0.09 -0.14 -0.11 0.08 0.08 -0.01 -0.01 -0.05 0.04 -0.00 -0.12 -0.16 -0.05 0.02 0.12 0.02 0.02 0.02 -0.05 -0.00 0.18 -0.10 -0.08 -0.15 0.07 0.13 -0.04 -0.00 -0.18 -0.10 -0.03 -0.09 -0.10 0.01 0.01 0.01 -0.01 -0.03 -0.03 -0.01 -0.03 -0.03 -0.00 0.01 0.01 0.07 0.18 0.19 -0.00 -0.00 -0.00 0.07 0.18 0.18 0.01 0.03 0.03 -0.02 -0.04 -0.04 0.00 0.00 0.00 -0.08 -0.19 -0.20 -0.02 0.01 -0.02 0.01 0.00 0.01 -0.14 0.30 -0.27 0.00 -0.01 0.01 0.02 -0.02 0.03 -0.00 -0.01 -0.01 -0.04 0.00 0.02 0.04 0.00 -0.01 0.04 0.02 0.02 -0.07 -0.06 -0.07 -0.10 0.08 -0.05 -0.02 0.03 0.03 0.02 -0.08 -0.08 0.10 -0.09 0.05 -0.01 -0.03 -0.03 0.06 -0.06 0.15 -0.03 -0.09 -0.09 -0.02 0.17 -0.04 -0.04 -0.09 -0.09 -0.04 -0.10 -0.11 -0.01 -0.03 -0.03 0.02 0.05 0.05 0.02 0.05 0.05 -0.00 -0.01 -0.01 -0.12 -0.30 -0.31 -0.00 -0.00 -0.00 -0.11 -0.28 -0.28 -0.02 -0.05 -0.06 0.02 0.05 0.05 0.01 0.01 0.01 0.13 0.32 0.33 -0.03 0.01 -0.03 0.00 -0.01 0.01 -0.21 0.47 -0.41 0.00 -0.01 0.01 0.03 -0.03 0.04 -0.01 -0.01 -0.02 0.03 0.04 -0.05 -0.03 -0.03 0.05 -0.03 -0.05 0.03 0.12 0.19 0.15 -0.03 -0.15 0.03 0.02 0.01 -0.06 0.03 0.16 0.21 -0.02 0.04 -0.14 -0.00 0.00 -0.00 0.01 0.04 -0.26 0.09 0.14 0.21 -0.09 -0.24 0.05 0.06 0.21 0.15 0.07 0.17 0.17 0.00 0.00 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 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.02 -0.04 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.06 0.05 0.09 -0.08 -0.00 -0.10 0.04 -0.03 -0.11 0.05 -0.06 0.01 -0.06 0.00 0.40 -0.09 0.12 0.07 -0.10 -0.00 -0.02 -0.00 -0.05 -0.30 0.24 0.05 0.04 0.08 0.07 -0.26 0.19 0.01 -0.13 0.11 -0.01 0.25 -0.12 0.06 0.13 -0.06 0.05 0.05 0.10 0.10 -0.02 -0.06 -0.06 0.02 0.05 0.05 0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.10 -0.25 -0.26 0.01 0.03 0.03 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 0.03 0.08 0.08 -0.08 -0.18 -0.19 0.07 0.16 0.17 0.00 -0.00 -0.00 0.00 0.00 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 0.02 0.00 0.02 -0.01 0.00 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.09 0.03 -0.03 -0.02 0.02 0.00 0.01 -0.01 0.00 0.07 -0.06 -0.01 -0.01 -0.02 -0.02 0.07 -0.05 -0.00 0.02 -0.02 -0.00 -0.06 0.04 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.02 0.02 0.02 0.05 0.05 -0.03 -0.07 -0.07 -0.03 -0.06 -0.06 -0.11 -0.26 -0.27 0.02 0.05 0.06 0.14 0.37 0.37 0.01 0.01 0.01 0.14 0.35 0.36 -0.12 -0.30 -0.31 -0.03 -0.07 -0.08 0.00 0.00 0.00 -0.06 -0.01 0.03 0.02 -0.03 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.01 0.06 -0.10 -0.13 0.14 0.09 0.06 0.06 0.09 0.09 -0.16 0.18 0.10 0.01 -0.42 0.01 -0.02 -0.09 -0.10 -0.24 -0.02 -0.09 0.17 -0.07 0.38 -0.07 0.05 -0.02 0.03 0.02 0.32 -0.23 0.05 0.01 -0.12 -0.29 -0.01 -0.22 0.08 0.04 -0.19 0.09 -0.01 -0.05 0.04 -0.02 0.00 0.01 -0.01 -0.03 -0.02 0.03 0.04 0.01 -0.04 -0.00 -0.00 -0.03 0.01 -0.06 0.05 -0.03 -0.01 0.03 0.02 0.00 0.00 0.06 0.04 -0.00 0.06 -0.05 0.06 0.02 -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 -0.00 -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 -0.02 0.01 -0.00 -0.03 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.02 0.01 -0.00 -0.00 -0.00 0.03 -0.02 0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 0.02 0.05 0.05 0.07 0.18 0.18 0.02 0.05 0.06 0.08 0.21 0.21 -0.02 -0.06 -0.06 -0.14 -0.33 -0.35 -0.14 -0.35 -0.35 0.15 0.36 0.38 -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 -0.02 0.01 0.01 -0.03 0.00 -0.01 0.01 -0.02 -0.01 -0.02 -0.01 -0.02 -0.04 0.04 -0.01 0.02 0.00 0.01 -0.01 0.02 0.01 -0.05 0.03 -0.02 0.02 -0.01 0.00 0.02 -0.02 -0.04 0.03 -0.01 0.01 0.05 0.02 0.01 0.02 -0.02 -0.00 -0.05 0.01 0.01 0.03 -0.01 -0.00 -0.01 0.29 -0.27 -0.30 -0.11 0.23 -0.06 -0.03 0.05 0.06 0.28 -0.30 0.00 0.06 -0.06 -0.26 -0.18 0.28 0.31 -0.18 0.05 -0.02 -0.06 0.07 0.05 0.04 -0.06 0.32 -0.18 0.05 -0.00 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.12 0.04 -0.05 -0.11 0.10 0.00 0.13 -0.09 -0.01 -0.27 0.06 -0.07 -0.34 -0.03 -0.10 0.16 -0.06 0.04 -0.25 0.18 0.04 -0.25 0.22 0.14 -0.07 0.01 0.02 0.30 -0.25 -0.09 0.09 -0.12 -0.04 0.42 -0.06 0.12 0.14 -0.02 0.07 -0.18 0.04 0.03 -0.03 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.04 0.01 -0.02 -0.03 -0.01 0.01 -0.00 -0.03 0.03 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.03 0.02 -0.03 -0.01 -0.03 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 0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.01 0.02 0.06 0.00 -0.01 0.01 0.00 0.05 -0.00 0.02 -0.00 -0.01 -0.06 0.04 -0.02 0.01 -0.04 0.03 0.01 0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.01 0.01 -0.01 0.10 -0.04 -0.00 -0.01 0.00 0.00 -0.07 0.00 0.03 -0.02 0.06 -0.05 0.09 0.09 -0.12 -0.39 0.05 0.10 -0.06 -0.11 0.13 -0.20 0.28 -0.21 0.13 -0.08 0.02 -0.11 0.37 -0.31 -0.46 -0.05 0.24 0.14 -0.09 0.03 -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 -0.02 -0.04 -0.04 0.07 -0.01 0.02 -0.06 0.04 0.01 -0.08 0.08 0.06 0.47 0.01 0.16 -0.11 -0.01 -0.05 0.11 0.02 0.04 -0.33 0.31 0.18 0.08 -0.09 -0.05 -0.04 -0.09 -0.10 -0.14 0.13 0.12 0.02 -0.03 -0.02 0.21 0.05 0.06 -0.05 -0.01 -0.02 -0.16 -0.37 -0.38 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.00 0.01 0.04 0.04 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 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.05 -0.04 0.00 -0.05 0.03 -0.00 -0.03 0.04 0.02 0.06 -0.02 -0.01 -0.12 -0.06 -0.02 0.07 -0.04 0.01 0.02 -0.06 0.07 0.03 0.10 -0.03 0.05 -0.06 -0.05 -0.03 0.03 0.07 -0.08 0.13 -0.08 -0.07 -0.15 0.03 -0.14 0.04 0.06 0.16 0.10 0.14 -0.09 0.02 -0.05 -0.03 0.05 -0.06 0.08 -0.06 0.10 -0.02 -0.02 0.08 0.00 -0.03 -0.33 0.13 0.01 -0.01 0.06 -0.05 0.29 -0.24 0.14 -0.04 -0.04 0.06 0.23 -0.19 0.09 -0.20 0.09 -0.01 -0.24 -0.30 0.39 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.05 -0.03 0.01 -0.06 0.04 -0.02 -0.03 0.04 0.08 -0.39 -0.03 -0.12 0.06 -0.05 0.02 0.07 0.05 0.03 0.26 -0.25 -0.19 -0.06 0.04 -0.02 -0.04 -0.10 -0.11 0.18 -0.15 -0.06 -0.32 0.28 0.24 -0.23 0.05 -0.07 0.46 0.05 0.11 0.01 0.05 0.04 0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.03 -0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.09 -0.08 -0.01 -0.08 0.08 -0.01 -0.07 0.08 0.03 0.08 -0.06 -0.10 -0.24 -0.13 0.02 0.17 -0.04 0.03 0.05 -0.09 0.08 0.11 0.24 -0.03 0.05 -0.17 -0.07 -0.06 0.08 0.17 -0.17 0.14 -0.21 -0.02 -0.19 0.14 -0.20 0.10 -0.08 0.25 0.10 0.06 -0.10 0.07 0.00 0.01 -0.01 0.05 -0.03 0.01 -0.06 0.03 -0.00 -0.04 -0.01 0.02 0.31 -0.08 -0.05 0.02 -0.03 0.02 -0.21 0.20 -0.12 0.02 0.03 -0.03 -0.09 0.06 -0.02 0.15 -0.05 -0.01 0.15 0.19 -0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.03 -0.02 0.17 -0.03 -0.04 0.04 -0.01 -0.01 -0.09 0.12 -0.08 -0.02 -0.03 0.04 -0.28 0.37 -0.24 0.46 -0.07 -0.11 -0.28 -0.37 0.47 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 0.13 0.13 -0.05 -0.01 -0.09 0.00 -0.10 -0.02 0.05 -0.05 0.06 -0.19 0.11 0.01 0.10 -0.18 0.06 -0.04 0.09 -0.03 0.21 -0.08 0.02 -0.14 0.11 -0.12 -0.03 -0.06 -0.06 -0.36 0.35 0.23 0.09 -0.04 0.09 0.52 0.04 0.17 -0.04 0.12 0.00 -0.08 -0.19 -0.19 0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.00 -0.00 -0.00 0.01 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 -0.01 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 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.04 0.01 0.02 -0.04 -0.02 -0.01 -0.01 0.00 -0.01 0.02 -0.02 -0.02 -0.01 0.02 0.03 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.03 -0.03 -0.03 0.01 -0.00 0.00 0.05 0.01 0.02 0.05 -0.03 0.00 -0.01 -0.00 0.00 0.06 -0.01 -0.02 0.03 -0.04 0.02 -0.03 0.03 -0.02 0.50 -0.07 -0.13 -0.05 0.01 0.01 0.27 -0.33 0.23 -0.01 0.00 -0.00 -0.25 0.33 -0.21 -0.48 0.08 0.12 0.00 0.02 -0.02 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 -0.02 0.04 -0.03 0.02 -0.02 0.01 0.02 -0.02 0.02 -0.00 0.00 0.01 -0.20 -0.04 -0.07 0.07 0.03 0.01 -0.01 -0.00 -0.00 -0.13 0.14 0.12 0.04 -0.02 -0.05 -0.07 0.07 -0.05 0.08 -0.07 -0.05 -0.12 0.10 0.07 0.13 0.01 0.03 -0.17 -0.00 -0.04 -0.54 0.23 -0.01 0.23 -0.09 -0.00 0.01 -0.03 0.02 0.05 -0.04 0.02 -0.07 -0.01 0.03 -0.42 0.03 0.14 -0.05 0.06 -0.04 -0.02 0.05 -0.04 0.01 -0.00 -0.00 -0.20 0.16 -0.08 -0.27 0.10 0.01 -0.01 -0.03 0.04 0.00 -0.00 0.00 0.05 -0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.05 -0.03 0.01 0.03 -0.02 -0.02 0.00 0.02 -0.04 0.02 -0.40 -0.05 -0.14 0.43 0.13 0.14 0.02 -0.02 0.03 -0.28 0.29 0.21 0.20 -0.21 -0.21 0.08 -0.01 -0.03 -0.10 0.09 0.05 -0.07 0.12 0.15 -0.12 0.01 -0.04 -0.16 -0.09 -0.07 -0.16 0.06 -0.01 -0.07 0.07 -0.04 -0.02 0.00 0.01 0.00 -0.02 0.01 0.03 -0.00 -0.01 0.07 -0.01 -0.02 -0.00 -0.02 0.02 0.14 -0.19 0.14 -0.01 0.01 -0.00 0.02 0.01 -0.02 0.04 -0.03 0.01 -0.03 -0.03 0.04 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.09 -0.04 -0.09 0.04 -0.02 -0.02 0.04 0.01 0.06 0.00 -0.01 0.17 0.04 0.05 0.53 0.08 0.20 0.05 0.02 -0.03 0.12 -0.12 -0.09 -0.04 0.04 0.07 -0.07 -0.04 0.05 -0.25 0.23 0.28 0.17 -0.18 -0.14 -0.32 -0.09 -0.08 0.25 0.12 0.12 -0.25 -0.00 0.04 0.04 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.07 0.00 0.03 -0.01 0.01 -0.00 -0.02 0.02 -0.01 0.00 0.00 -0.00 -0.04 0.04 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.02 0.03 0.04 -0.01 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.09 -0.11 -0.02 0.02 0.01 0.08 -0.02 0.02 -0.02 -0.02 0.05 -0.08 0.00 -0.03 0.41 0.08 0.15 -0.05 0.02 0.01 -0.08 0.04 0.04 -0.39 0.43 0.33 0.01 0.01 -0.05 0.10 -0.09 -0.08 -0.03 0.10 0.14 0.34 0.11 0.09 -0.08 -0.00 -0.02 0.23 -0.08 -0.10 -0.02 -0.02 0.04 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.07 0.00 -0.02 0.02 -0.00 -0.01 -0.03 0.06 -0.04 -0.00 -0.01 0.01 0.04 -0.04 0.03 -0.05 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.01 -0.02 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.01 -0.01 0.03 0.01 -0.02 0.01 0.01 0.02 -0.05 0.33 -0.05 0.08 -0.15 0.04 -0.05 -0.01 0.05 -0.02 0.19 -0.16 -0.06 -0.26 0.26 0.15 0.10 -0.07 0.01 0.05 -0.05 0.01 -0.25 0.18 0.04 0.16 0.01 0.06 -0.18 0.08 -0.03 -0.34 0.12 0.08 0.02 0.13 -0.12 -0.07 -0.01 0.04 0.01 -0.04 0.04 0.05 -0.06 0.03 -0.16 0.01 0.06 -0.07 -0.01 0.04 0.18 -0.26 0.19 0.02 0.03 -0.04 -0.08 0.11 -0.07 0.21 -0.06 -0.03 -0.02 -0.02 0.03 -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 0.02 0.02 -0.06 -0.02 0.01 0.04 -0.01 -0.04 0.07 0.01 -0.05 0.35 -0.04 0.10 -0.01 0.03 0.00 -0.06 -0.02 0.04 -0.30 0.24 0.10 0.04 -0.03 0.00 -0.03 -0.05 -0.06 -0.09 0.10 0.16 -0.32 0.19 0.04 0.13 0.09 0.04 0.39 -0.11 0.06 0.17 0.36 0.37 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.02 0.01 -0.03 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.01 -0.03 0.02 0.01 -0.00 -0.23 -0.55 0.00 0.13 0.52 -0.11 -0.10 -0.55 0.15 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.08 0.01 0.03 0.00 -0.00 0.00 -0.02 0.02 0.01 0.02 -0.02 -0.02 -0.00 0.00 0.00 0.04 -0.03 -0.01 0.04 -0.03 -0.01 -0.03 -0.00 -0.01 0.03 -0.01 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 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.06 -0.01 -0.01 -0.04 0.02 0.02 0.02 -0.00 0.01 0.20 -0.03 0.04 0.15 -0.02 0.07 0.02 -0.01 -0.00 0.15 -0.09 -0.04 0.12 -0.14 -0.05 -0.01 0.03 -0.03 0.09 -0.06 -0.03 -0.17 0.13 0.08 0.06 -0.01 0.01 -0.22 -0.01 -0.06 0.10 -0.00 -0.04 0.01 -0.01 0.01 -0.11 0.03 0.02 0.08 -0.08 0.05 0.03 -0.03 0.02 0.46 -0.06 -0.13 -0.04 0.02 0.00 -0.25 0.35 -0.24 0.05 0.07 -0.08 0.12 -0.15 0.09 -0.23 0.04 0.05 -0.14 -0.18 0.22 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.03 0.09 0.02 0.01 0.06 -0.02 -0.03 -0.04 0.01 0.01 -0.40 0.06 -0.08 -0.17 0.02 -0.09 -0.04 0.00 0.01 -0.27 0.18 0.07 -0.11 0.14 0.07 -0.04 -0.04 0.03 -0.15 0.11 0.05 0.36 -0.28 -0.16 -0.06 0.03 -0.01 0.42 -0.02 0.10 0.22 -0.03 0.09 0.04 0.04 -0.06 -0.09 0.02 0.02 0.05 -0.06 0.04 0.04 -0.06 0.04 0.10 -0.01 -0.03 -0.09 0.01 0.02 -0.09 0.11 -0.08 0.04 0.05 -0.07 -0.03 0.04 -0.02 0.08 -0.01 -0.02 -0.04 -0.05 0.07 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.07 -0.07 0.09 0.04 0.05 -0.05 0.08 0.07 0.01 -0.03 -0.04 -0.25 0.03 -0.05 -0.20 0.13 -0.09 -0.01 -0.02 -0.02 0.27 -0.18 -0.07 0.18 -0.18 0.05 -0.01 -0.04 -0.05 -0.33 0.28 0.17 0.06 -0.02 -0.02 0.41 -0.00 0.11 -0.22 0.01 -0.04 0.06 0.32 0.30 -0.01 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.03 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.01 0.02 -0.02 0.02 -0.04 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.01 -0.03 -0.04 0.06 0.03 -0.04 0.04 0.05 0.08 0.00 0.02 0.29 -0.05 0.11 -0.06 -0.03 -0.02 0.11 -0.05 -0.02 0.28 -0.29 -0.07 -0.02 0.00 -0.01 0.24 -0.20 -0.12 0.13 -0.12 -0.06 0.37 0.00 0.10 0.10 -0.03 0.03 0.42 -0.06 0.02 0.04 0.03 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.04 0.03 -0.23 0.04 0.06 -0.05 0.01 0.01 0.10 -0.12 0.09 0.00 -0.00 0.00 -0.12 0.14 -0.09 0.19 -0.03 -0.05 0.06 0.07 -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 -0.01 -0.03 -0.03 0.02 0.02 0.04 0.00 0.05 0.03 0.04 -0.08 -0.04 -0.01 -0.05 -0.04 -0.14 0.03 -0.02 -0.08 -0.02 -0.05 -0.02 -0.03 -0.04 0.16 -0.12 -0.03 0.01 0.07 0.07 -0.14 0.09 0.04 -0.27 0.32 0.26 0.15 -0.02 0.02 0.45 0.10 0.18 -0.08 -0.42 -0.41 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.03 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.02 -0.01 0.06 -0.06 -0.02 -0.00 -0.03 -0.03 -0.09 -0.01 -0.01 0.09 -0.01 0.03 0.02 0.02 0.03 -0.10 0.07 0.05 -0.11 0.05 -0.01 -0.19 0.19 0.06 -0.24 0.17 0.12 -0.27 0.04 -0.10 -0.39 -0.02 -0.09 0.57 -0.14 -0.04 0.03 0.00 -0.01 0.00 0.01 -0.02 0.02 -0.00 -0.00 0.03 -0.04 0.03 -0.14 0.04 0.02 -0.06 0.02 0.00 0.07 -0.06 0.04 -0.01 -0.01 0.01 -0.13 0.17 -0.11 0.17 -0.02 -0.06 0.08 0.11 -0.13 -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 0.01 -0.00 -0.07 -0.01 -0.02 -0.01 -0.05 0.00 -0.01 0.00 -0.12 0.36 0.41 0.07 0.49 -0.26 -0.00 0.01 -0.00 0.29 0.21 0.20 0.00 -0.19 0.38 0.00 0.01 0.01 0.01 0.01 -0.06 -0.07 -0.00 -0.01 -0.03 -0.04 0.01 0.04 -0.02 -0.02 -0.02 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 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 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.05 0.01 -0.02 -0.01 -0.06 -0.00 0.00 -0.00 0.06 -0.28 -0.31 -0.06 -0.36 0.19 -0.00 0.01 -0.00 0.36 0.31 0.29 -0.00 -0.24 0.50 -0.00 -0.00 0.01 -0.00 -0.02 0.05 0.05 0.01 0.02 -0.03 -0.06 0.03 0.05 -0.05 -0.05 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.00 -0.03 -0.01 0.02 0.02 -0.01 0.00 0.00 -0.02 0.02 0.01 0.01 -0.01 0.02 -0.04 0.03 -0.05 -0.00 0.02 -0.03 -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 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.03 0.07 0.07 0.01 0.09 -0.05 0.01 -0.01 0.00 -0.08 -0.06 -0.05 -0.01 0.05 -0.10 -0.05 -0.00 0.02 -0.03 0.06 -0.05 -0.07 -0.02 -0.02 -0.03 0.09 -0.06 -0.06 0.07 0.06 0.36 -0.13 -0.01 0.07 0.08 -0.11 0.06 -0.07 0.04 -0.09 0.01 0.02 -0.12 0.05 -0.01 -0.23 -0.03 0.13 0.10 -0.07 0.02 0.04 -0.17 0.16 0.05 0.07 -0.09 0.11 -0.26 0.20 -0.31 -0.01 0.14 -0.24 -0.31 0.40 0.00 -0.00 0.00 -0.00 -0.00 -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 -0.01 -0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.00 0.02 0.03 0.00 0.02 -0.02 0.01 -0.06 -0.00 0.03 0.04 0.04 -0.00 -0.04 0.05 0.00 -0.01 -0.01 0.04 -0.24 0.36 0.33 0.20 0.21 0.03 0.47 -0.28 -0.14 0.37 0.38 -0.00 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 0.01 -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 0.01 -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 -0.01 0.00 0.00 0.01 -0.03 -0.00 -0.06 0.00 0.05 0.05 -0.00 0.05 -0.04 0.00 0.05 0.01 -0.03 -0.04 -0.04 -0.01 0.04 -0.05 -0.02 0.01 -0.00 0.02 -0.28 0.46 0.37 0.29 0.29 -0.05 -0.36 0.21 0.06 -0.29 -0.31 0.07 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.05 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.05 0.01 0.01 -0.02 -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 0.01 -0.00 -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 0.01 0.03 -0.02 0.01 -0.00 0.03 -0.05 -0.04 -0.04 -0.04 0.01 0.05 -0.03 0.01 0.04 0.05 0.02 -0.02 0.00 -0.12 0.07 -0.02 0.10 0.02 -0.06 0.02 -0.09 0.08 0.05 -0.11 0.09 -0.42 0.11 0.06 0.14 0.01 -0.06 -0.31 0.31 -0.19 -0.09 0.05 -0.01 -0.29 0.32 -0.19 -0.45 0.10 0.08 -0.11 0.07 -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 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.24 -0.10 -0.00 0.12 0.16 -0.21 -0.16 -0.06 0.12 0.01 -0.15 0.14 0.02 0.15 -0.16 0.26 -0.13 0.02 0.14 0.08 -0.13 -0.25 0.17 -0.07 -0.15 -0.20 0.26 0.24 -0.10 0.00 -0.17 0.14 -0.07 0.21 0.27 -0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.01 0.01 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.19 0.10 -0.02 0.29 -0.09 -0.03 0.22 -0.19 0.09 -0.20 0.17 -0.08 -0.37 0.01 0.14 -0.27 0.09 0.02 -0.16 0.31 -0.24 0.12 -0.06 0.01 0.11 -0.24 0.19 0.32 0.01 -0.14 0.13 -0.08 0.02 0.00 0.01 0.00 -0.42 -0.01 0.19 0.04 0.06 0.07 0.00 0.01 -0.00 -0.01 -0.02 -0.00 0.67 0.02 -0.30 -0.06 -0.02 0.01 -0.05 0.01 0.04 -0.02 0.00 0.00 -0.12 -0.01 -0.02 0.28 0.12 0.03 -0.02 0.00 0.00 -0.09 0.06 0.05 0.18 -0.13 -0.22 0.00 -0.00 -0.00 0.02 -0.06 0.00 0.06 -0.01 0.00 0.04 -0.01 0.04 0.06 -0.03 -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 0.18 0.74 -0.16 0.01 0.00 -0.00 -0.10 -0.44 0.11 -0.08 -0.28 0.05 -0.07 -0.29 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 -0.01 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 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.01 -0.00 0.01 0.05 -0.06 0.00 -0.00 0.00 0.02 0.12 -0.13 0.00 -0.00 -0.00 0.02 0.12 -0.12 -0.15 -0.65 0.70 0.00 0.00 -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 -0.00 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 -0.05 0.02 -0.00 0.02 -0.04 0.00 0.01 -0.00 0.13 0.49 -0.46 -0.07 0.08 0.18 -0.00 -0.00 0.01 -0.10 -0.41 0.50 0.14 0.12 0.03 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.06 0.07 0.00 -0.01 -0.01 0.02 0.07 -0.07 -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 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.02 -0.00 0.02 -0.05 -0.00 -0.01 0.01 -0.12 -0.46 0.44 0.07 -0.08 -0.17 -0.00 -0.01 0.01 -0.10 -0.43 0.52 0.15 0.13 0.04 0.00 -0.00 0.00 0.01 0.01 0.01 0.02 0.07 -0.08 0.00 -0.01 -0.01 0.02 0.08 -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 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 -0.01 -0.04 0.04 0.02 -0.03 -0.07 0.00 -0.04 0.01 0.01 0.03 -0.04 -0.04 -0.04 -0.01 0.00 0.00 -0.00 0.31 0.27 0.11 -0.10 -0.44 0.49 -0.08 0.14 0.27 0.08 0.35 -0.36 -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 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.04 -0.01 -0.03 0.03 0.02 -0.03 -0.06 -0.00 0.05 -0.01 -0.01 -0.05 0.06 0.07 0.06 0.02 0.00 0.01 -0.01 0.25 0.22 0.09 -0.07 -0.31 0.34 0.12 -0.20 -0.38 -0.10 -0.44 0.45 -0.03 -0.13 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 0.02 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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.05 -0.06 0.01 0.01 0.05 -0.04 -0.03 0.04 0.07 0.01 -0.00 -0.05 -0.00 -0.03 0.03 0.03 0.03 0.01 -0.00 -0.00 0.00 0.51 0.44 0.21 0.05 0.27 -0.32 -0.13 0.22 0.40 -0.04 -0.20 0.19 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 -0.01 -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 0.00 -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 0.03 0.04 -0.01 -0.01 -0.04 0.03 0.02 -0.02 -0.05 0.02 -0.00 -0.07 -0.01 -0.05 0.06 0.05 0.04 0.02 0.00 0.01 -0.01 -0.33 -0.28 -0.13 -0.04 -0.19 0.22 -0.18 0.33 0.58 -0.07 -0.31 0.30 -0.02 -0.09 0.10 -0.00 -0.00 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 0.02 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 0.03 -0.02 -0.08 -0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.05 -0.21 0.18 -0.30 0.40 0.79 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.10 0.08 0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.07 0.08 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 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 0.01 -0.06 -0.06 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.03 0.04 -0.06 -0.11 -0.00 -0.01 0.01 0.03 0.16 -0.21 0.71 0.58 0.22 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.07 -0.07 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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.05 0.05 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.05 0.57 -0.53 0.00 -0.01 0.01 -0.11 -0.04 0.08 -0.02 0.01 -0.00 -0.39 -0.12 0.28 -0.01 0.16 -0.15 0.22 -0.13 0.03 -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 0.01 0.00 0.00 0.00 0.01 -0.02 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 -0.02 0.02 -0.04 -0.01 0.03 0.00 0.00 -0.00 -0.02 0.27 -0.25 -0.00 0.04 -0.04 0.51 0.16 -0.36 0.02 -0.01 0.00 -0.02 -0.01 0.02 0.03 -0.44 0.41 -0.25 0.14 -0.04 0.00 0.01 -0.00 0.01 0.00 -0.00 0.66 0.65 0.37 0.00 0.00 -0.00 -0.05 -0.06 -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 0.01 0.01 -0.00 -0.00 0.00 0.01 -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 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -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 0.03 0.01 -0.02 -0.00 0.00 -0.00 -0.02 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -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 0.00 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 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.04 -0.01 0.03 0.03 0.01 -0.02 0.02 -0.28 0.27 0.00 -0.00 0.00 0.42 0.13 -0.30 -0.05 0.03 -0.01 -0.34 -0.10 0.23 -0.01 0.04 -0.04 0.53 -0.30 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 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.01 0.02 -0.04 -0.01 0.03 -0.02 0.19 -0.18 0.00 -0.04 0.03 0.38 0.12 -0.26 -0.01 0.01 -0.00 0.47 0.14 -0.33 -0.04 0.42 -0.40 0.09 -0.05 0.02 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 -0.01 0.01 0.02 0.00 -0.01 -0.03 -0.01 0.02 -0.01 0.12 -0.11 -0.00 0.03 -0.03 -0.18 -0.05 0.13 -0.05 0.03 -0.01 0.37 0.12 -0.26 0.03 -0.35 0.33 0.59 -0.33 0.09 6 8 1 8 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 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 6 8 1 8 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 12.00000 15.99491 1.00783 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 217.11028 0.99995 -0.00995 9.7E-4 0.00996 0.9999 -0.0099 -8.7E-4 0.00991 0.99995 asymmetric 1 0.04649 0.00961 0.00860 0.96874 0.20033 0.17917 673885.4 13.87 35.60 61.61 72.18 114.20 134.71 157.12 212.21 237.98 297.02 369.47 424.86 437.58 602.89 620.58 640.26 701.35 731.66 795.08 815.19 885.86 897.28 912.18 1012.24 1033.36 1092.27 1107.90 1118.84 1123.28 1206.82 1243.63 1285.84 1329.35 1331.12 1351.86 1395.56 1404.01 1433.00 1441.23 1461.17 1481.18 1526.18 1551.50 1589.33 1624.89 1632.33 1716.83 1720.93 1751.94 1768.03 1781.39 1858.89 1871.03 1894.08 1911.65 1926.20 1964.01 1966.76 1972.29 1988.41 2012.43 2050.51 2132.30 2145.66 2159.04 2171.26 2188.47 2220.70 2359.37 2390.13 2538.13 3357.86 4354.22 4362.20 4371.78 4391.05 4397.62 4459.31 4463.59 4492.51 4498.41 4569.31 4576.67 4588.94 4590.09 4600.76 4617.15 0.256669 0.271927 0.272871 0.210037 -709.422406 -709.407148 -709.406204 -709.469039 170.637 56.393 132.246 0.000 0.000 0.000 0.889 2.981 42.029 0.889 2.981 33.491 168.859 50.431 56.727 1 0.593 1.987 8.084 2 0.593 1.985 6.211 3 0.595 1.980 5.124 4 0.595 1.978 4.811 5 0.600 1.963 3.906 6 0.603 1.954 3.583 7 0.606 1.942 3.283 8 0.617 1.905 2.704 9 0.624 1.885 2.487 10 0.641 1.831 2.075 11 0.666 1.751 1.683 12 0.690 1.683 1.443 13 0.695 1.666 1.394 14 0.782 1.429 0.895 15 0.792 1.402 0.854 16 0.804 1.372 0.811 17 0.843 1.278 0.690 18 0.864 1.231 0.637 19 0.908 1.134 0.539 20 0.922 1.104 0.511 21 0.975 0.999 0.423 0.245414e-96 -96.610101 -222.452978 0.281526e+22 21.449519 49.389342 0.481045e+07 6.682186 15.386301 0.100000e+01 0.000000 0.000000 0.125740e+09 8.099474 18.649729 0.465435e+07 6.667859 15.353312 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2179 -2.8759 0.6537 6.8819 -124.7375 -94.9442 -90.9520 -8.7801 -0.7329 -4.3295 -21.1929 8.6004 12.5925 -8.7801 -0.7329 -4.3295 -182.3196 -29.8288 -1.5156 -31.6395 -31.4866 5.6081 8.3737 -0.0251 -1.5310 10.5632 -6712.4114 -1154.2811 -412.4685 -313.3100 -109.1364 -87.9457 -9.5088 -15.4832 -7.7661 -1383.1905 -1086.5518 -240.5633 -36.1689 38.5273 16.8897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -709.6790753 4.886E-9 2.866E-6 0.2566694 0.2719271 -709.4071482 -709.406204 -709.4690386 -11.4402876,5.2176453,6.2226423,9.9994145,-4.1190942,5.1286242 C01 [X(C13H15N1O2)] 2.1122173 -1.6469546 0.3960941 0.3718552 0.0732852 -0.0301831 -0.2847717 2.9306072 -0.2945892 -0.0185848 -0.2376568 0.42788 -1.5047432 0.5873333 0.0307513 0.645672 -0.7356341 0.1703353 0.1763099 0.1844171 -0.7052954 0.7981195 -0.376898 0.1653872 -0.5162202 0.9774692 -0.2735523 0.3884703 -0.3929527 0.5309076 -0.2887302 0.0464175 -0.0052616 0.1699169 -1.7441518 0.1639483 -0.0161177 0.2450235 -0.3279061 -0.7862918 0.0664903 -0.0417158 0.4296845 -2.0317436 0.2973648 -0.1712113 0.1720892 -0.6310314 1.4074604 -0.6129498 -0.1146166 -0.6234825 0.5504805 -0.2949697 -0.4380618 -0.1607479 0.9671101 -0.2353287 0.1617285 -0.1358777 0.1559431 -0.0465449 0.1397878 -0.0604304 0.1801674 -0.0472024 -0.1781036 -0.0090555 0.1230064 0.0188874 0.1093819 0.1011053 0.1852293 0.0137317 -0.2503957 0.1913513 -0.0480735 0.0361628 0.0549105 0.1409961 0.0680869 -0.1324601 0.005267 0.1113393 0.066668 0.017149 -0.0112082 -0.0069532 -0.064331 -0.0634003 -0.0551336 -0.0824572 0.0207809 -0.0833838 -0.0354687 0.104651 -0.0215594 0.0674953 0.0074823 0.0622417 0.0390659 -0.0945383 0.2114319 -0.0011599 -0.0590312 -0.0654556 0.1399623 0.0063852 0.0964994 0.0570089 0.1192429 0.0793676 0.0082491 0.0088288 -0.0446318 -0.0782758 -0.0596381 0.0250206 -0.0544584 0.0499007 -0.0859405 0.0315954 -0.073061 0.0336389 -0.0045315 0.0847132 -0.0525686 0.0706359 -0.002963 0.040159 -0.0032954 0.0071261 0.0388424 0.2295973 0.0268498 0.0344845 0.0374716 0.170409 -0.0687489 0.0908016 -0.0976733 0.0553824 -0.018073 0.0988793 -0.0674147 0.087322 -0.0510563 0.0164151 -0.0133 0.0135748 -0.0417121 -0.1168629 -0.1125517 0.0032092 -0.0702922 -0.0062657 -0.0335261 -0.0154848 0.097448 -0.020646 0.0490512 0.041699 0.0678762 0.0545302 -0.1469018 0.0092411 0.0036688 -0.0139393 -0.0192457 -0.1345752 -0.0579673 -0.0256833 -0.1018734 0.0138518 -0.0076709 0.0069849 0.0038669 -0.0233495 -0.1695321 -0.0788872 -0.0118663 -0.0820268 -0.0450774 0.3820832 0.0900369 0.0061433 0.1641248 -0.0418671 0.0056296 0.0360096 0.0086907 -0.0728514 -0.1939695 -0.0065158 -0.0011504 0.0048088 0.0630476 0.1052172 0.007804 0.1080746 -0.1044388 -0.1081986 -0.07041 -0.0404249 -0.1521713 -0.0554103 0.062783 -0.0805883 0.0601748 -0.1193156 0.0523068 -0.0621356 -0.0451783 -0.0856237 0.0201952 0.076318 -0.0601693 0.0758251 -0.0734733 0.0706825 -0.0642337 -0.0270027 -0.0473746 -0.0791351 -0.0965499 -0.0186188 -0.0960653 0.078866 -0.0001058 0.0125398 -0.0053654 0.0475465 0.0983595 0.1079128 0.0130614 0.1098153 -0.0771496 -0.0353453 0.0855312 0.0581469 0.1051166 0.0394912 -0.0550552 0.0668873 -0.0519322 0.100742 0.0360382 0.0591531 0.0111399 0.0574415 -0.1006864 0.014345 0.0109046 0.0136436 -0.1336364 -0.0560916 0.0890169 0.060696 0.0998104 0.0175215 -0.0655408 0.067184 -0.0653224 0.0932511 0.0615939 -0.0412843 -0.0145273 -0.0576581 -0.0846358 -0.1018085 -0.0225922 -0.1031976 0.081706 -0.1285952 -0.0697165 -0.010713 -0.0708713 0.0723343 -0.0243323 -0.0096907 -0.0239716 0.1235114 217.7509777|-3.8036393|186.7903804|-2.9881889|16.6618335|123.9620231 0.000009165 -0.000004343 -0.000012616 0.000001084 -0.000002675 -0.000005750 -0.000005315 0.000008826 0.000006817 -0.000002202 -0.000000422 -0.000001759 0.000000060 -0.000002693 -0.000008809 0.000001588 0.000004764 0.000001183 0.000000995 0.000003210 -0.000000647 -0.000000124 -0.000006397 -0.000000167 -0.000001712 0.000003115 -0.000000097 -0.000000442 0.000001191 0.000001122 -0.000001240 0.000002701 0.000000406 -0.000000870 -0.000001471 0.000000490 0.000000971 -0.000001610 0.000000518 0.000000338 0.000000820 0.000000116 -0.000001489 -0.000001279 0.000001341 -0.000001510 0.000001661 0.000002156 -0.000001364 0.000001772 0.000000055 0.000000778 -0.000001529 -0.000000284 0.000001373 0.000000263 -0.000002642 0.000000078 -0.000000002 0.000002014 -0.000000941 -0.000000304 0.000001590 0.000000254 -0.000001630 0.000002687 -0.000001086 -0.000000108 0.000000313 0.000000588 -0.000001417 0.000003278 0.000000045 -0.000001188 0.000003613 -0.000000100 0.000000671 0.000000245 0.000000786 0.000000091 -0.000000871 0.000000060 -0.000000162 0.000000666 0.000000276 -0.000001743 0.000003883 -0.000000170 0.000000550 -0.000000616 0.000000126 -0.000000660 0.000001763 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7321,2.4252,-1.2143;-3.3853,-.4476,.6093;-4.3013,.5974,-.4882;-4.7497,3.5935,-1.388;-4.8073,1.2179,-1.1445;-2.2859,-.8797,.2708;-1.4554,-1.7345,1.2004;-1.6707,-.5984,-1.0821;-.0095,-1.2064,1.3089;-1.4354,-2.7491,.7753;-1.9455,-1.7854,2.1769;-.2215,-.0857,-.9443;-1.662,-1.5504,-1.6335;-2.2956,.1053,-1.639;.6407,-1.0295,-.0797;.5834,-1.8964,1.9193;-.0166,-.2422,1.8332;.2192,.0229,-1.9413;-.2348,.9138,-.491;.6456,-2.0136,-.57;2.0796,-.5539,.0224;3.128,-1.3455,-.4651;2.3973,.6832,.6058;4.4556,-.9192,-.375;2.9016,-2.3074,-.9204;3.7216,1.1135,.6979;1.6028,1.3168,.9925;4.7574,.3132,.2074;5.2523,-1.5508,-.7602;3.9453,2.0751,1.1534;5.789,.648,.2792;