Hemiacetal-Based Dynamic Systems: A New Mechanistic Insight Radek Coufal1,2, Zdenek Tosner3, Dusan Drahonovsky4, Jiri Vohlidal1 1Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Hlavova 8/2030, 128 40 Prague 2, Czech Republic 2Department of Science and Research, Faculty of Health Studies, Technical University of Liberec, Studentská 1402/2, 461 17 Liberec 1, Czech Republic 3NMR Laboratory, Faculty of Science, Charles University, Hlavova 8/2030, 128 40 Prague 2, Czech Republic 4Department of Organic Chemistry, Faculty of Science, Charles University, Hlavova 8/2030, 128 40 Prague 2, Czech Republic Content: Optimized Gaussian geometries This file may be imported to a molecular modeling program for visualization. One recommended program for visualization is Mercury. The Cambridge Crystallographic Data Centre (CCDC) offers the Mercury program at: http://www.ccdc.cam.ac.uk/pages/Home.aspx. @MOLECULE acetonitrile 6 5 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0028 0.0000 0.0009 C.3 1 RES1 0.0000 2 C -0.0240 0.0000 1.4598 C.1 1 RES1 0.0000 3 H 1.0276 0.0000 -0.3532 H 1 RES1 0.0000 4 H -0.5099 -0.8878 -0.3756 H 1 RES1 0.0000 5 H -0.5099 0.8878 -0.3756 H 1 RES1 0.0000 6 N -0.0408 0.0000 2.6077 N.1 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 3 @SUBSTRUCTURE 1 RES1 1 @MOLECULE water 3 2 1 SMALL NO_CHARGES **** **** @ATOM 1 O 0.0013 0.0000 0.0010 O.3 1 RES1 0.0000 2 H 0.0004 0.0000 0.9601 H 1 RES1 0.0000 3 H 0.9274 0.0000 -0.2484 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE water Explicit Solvent Molecule, SMD optimized 9 7 1 SMALL NO_CHARGES **** **** @ATOM 1 H 0.0059 -0.0071 -0.0012 H 1 RES1 0.0000 2 H -0.0096 0.0020 5.0604 H 1 RES1 0.0000 3 O 0.2098 0.0041 -0.9472 O.3 1 RES1 0.0000 4 H -1.6405 0.6359 4.7270 H 1 RES1 0.0000 5 N -0.3748 -0.0694 1.9467 N.1 1 RES1 0.0000 6 H -1.3529 -1.1220 4.7349 H 1 RES1 0.0000 7 H -0.3129 0.7282 -1.3041 H 1 RES1 0.0000 8 C -0.9246 -0.1505 4.4878 C.3 1 RES1 0.0000 9 C -0.6175 -0.1058 3.0687 C.1 1 RES1 0.0000 @BOND 1 1 3 1 2 2 8 1 3 3 7 1 4 4 8 1 5 5 9 3 6 6 8 1 7 8 9 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE water 2 Explicit Solvent Molecules, SMD optimized 15 12 1 SMALL NO_CHARGES **** **** @ATOM 1 O 0.1449 -0.2448 0.1215 O.3 1 RES1 0.0000 2 H 0.1487 -0.1956 1.0862 H 1 RES1 0.0000 3 H 1.0654 -0.1335 -0.1492 H 1 RES1 0.0000 4 N -0.0086 -0.0963 3.0986 N.1 1 RES1 0.0000 5 C -0.1167 0.0595 4.2315 C.1 1 RES1 0.0000 6 C -0.2545 0.2574 5.6643 C.3 1 RES1 0.0000 7 H 0.1397 -0.6129 6.1893 H 1 RES1 0.0000 8 H 0.3020 1.1461 5.9622 H 1 RES1 0.0000 9 H -1.3083 0.3864 5.9114 H 1 RES1 0.0000 10 N 2.9459 0.0624 -0.8648 N.1 1 RES1 0.0000 11 C 4.0247 0.0557 -1.2590 C.1 1 RES1 0.0000 12 C 5.3895 0.0452 -1.7575 C.3 1 RES1 0.0000 13 H 6.0372 -0.4387 -1.0262 H 1 RES1 0.0000 14 H 5.4262 -0.5042 -2.6983 H 1 RES1 0.0000 15 H 5.7235 1.0701 -1.9195 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 3 4 5 3 4 5 6 1 5 6 7 1 6 6 8 1 7 6 9 1 8 10 11 3 9 11 12 1 10 12 13 1 11 12 14 1 12 12 15 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE acetic acid 8 7 1 SMALL USER_CHARGES **** **** @ATOM 1 O -0.0300 0.0000 -0.1317 O.3 1 RES1 -0.4975 2 C 0.0596 0.0000 1.2150 C.2 1 RES1 0.8991 3 O 1.1129 0.0000 1.7878 O.2 1 RES1 -0.5699 4 C -1.2970 0.0000 1.8568 C.3 1 RES1 -0.8291 5 H -1.1855 0.0000 2.9373 H 1 RES1 0.2458 6 H -1.8526 0.8806 1.5318 H 1 RES1 0.2330 7 H -1.8526 -0.8806 1.5318 H 1 RES1 0.2330 8 H 0.8719 0.0000 -0.4795 H 1 RES1 0.2857 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 2 4 1 5 4 5 1 6 4 6 1 7 4 7 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE ketone K 15 15 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0007 0.1561 0.0180 N.2 1 RES1 0.0000 2 C 0.0044 0.0710 1.3467 C.2 1 RES1 0.0000 3 C 1.1786 -0.0976 2.0816 C.2 1 RES1 0.0000 4 N 2.3625 -0.1823 1.4828 N.2 1 RES1 0.0000 5 C 2.3574 -0.0973 0.1555 C.2 1 RES1 0.0000 6 C 1.1808 0.0714 -0.5772 C.2 1 RES1 0.0000 7 C -1.3025 0.1608 2.0663 C.2 1 RES1 0.0000 8 C -2.5786 0.3482 1.2018 C.3 1 RES1 0.0000 9 F -2.7347 -0.6747 0.3602 F 1 RES1 0.0000 10 O -1.4020 0.0954 3.2566 O.2 1 RES1 0.0000 11 F -3.6498 0.4098 1.9808 F 1 RES1 0.0000 12 F -2.5113 1.4787 0.4972 F 1 RES1 0.0000 13 H 1.1461 -0.1630 3.1633 H 1 RES1 0.0000 14 H 3.3166 -0.1649 -0.3468 H 1 RES1 0.0000 15 H 1.1990 0.1383 -1.6592 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 13 1 7 4 5 1 8 5 6 1 9 5 14 1 10 6 15 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE ketone K Explicit Solvent Molecule, SMD optimized 21 20 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.2253 0.5262 0.4636 C.2 1 RES1 0.0000 2 C -0.1028 0.1635 1.8082 C.2 1 RES1 0.0000 3 N 1.0843 -0.0342 2.3640 N.2 1 RES1 0.0000 4 C 2.1441 0.1256 1.5701 C.2 1 RES1 0.0000 5 C 2.0282 0.4931 0.2310 C.2 1 RES1 0.0000 6 N 0.8342 0.6948 -0.3233 N.2 1 RES1 0.0000 7 C 3.4945 -0.0958 2.1585 C.2 1 RES1 0.0000 8 C 3.5635 -0.3751 3.6873 C.3 1 RES1 0.0000 9 F 4.8325 -0.4117 4.0846 F 1 RES1 0.0000 10 O 4.5111 -0.1004 1.5265 O.2 1 RES1 0.0000 11 F 2.9379 0.5539 4.4103 F 1 RES1 0.0000 12 F 3.0135 -1.5620 3.9697 F 1 RES1 0.0000 13 H 2.9085 0.6262 -0.3879 H 1 RES1 0.0000 14 H -1.2049 0.6847 0.0263 H 1 RES1 0.0000 15 H -0.9807 0.0370 2.4312 H 1 RES1 0.0000 16 N 3.9249 2.8910 2.6968 N.1 1 RES1 0.0000 17 C 2.8064 3.1336 2.5837 C.1 1 RES1 0.0000 18 C 1.3867 3.4149 2.4425 C.3 1 RES1 0.0000 19 H 1.0392 3.0512 1.4736 H 1 RES1 0.0000 20 H 0.8383 2.9141 3.2415 H 1 RES1 0.0000 21 H 1.2209 4.4908 2.5056 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 13 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 16 17 3 17 17 18 1 18 18 19 1 19 18 20 1 20 18 21 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE BuOH 15 14 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0018 0.0032 0.0184 C.3 1 RES1 0.0000 2 C 0.0044 0.0040 1.5448 C.3 1 RES1 0.0000 3 C 1.4191 -0.0055 2.1194 C.3 1 RES1 0.0000 4 C 1.4399 0.0085 3.6362 C.3 1 RES1 0.0000 5 O 0.8408 1.2220 4.0701 O.3 1 RES1 0.0000 6 H 0.5167 0.8855 -0.3706 H 1 RES1 0.0000 7 H 0.5132 -0.8798 -0.3747 H 1 RES1 0.0000 8 H -1.0144 0.0069 -0.3804 H 1 RES1 0.0000 9 H -0.5384 -0.8724 1.9166 H 1 RES1 0.0000 10 H -0.5234 0.8830 1.9221 H 1 RES1 0.0000 11 H 1.9566 -0.8944 1.7708 H 1 RES1 0.0000 12 H 1.9716 0.8679 1.7565 H 1 RES1 0.0000 13 H 2.4721 -0.0614 3.9995 H 1 RES1 0.0000 14 H 0.8811 -0.8547 4.0217 H 1 RES1 0.0000 15 H 0.8217 1.2379 5.0289 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 1 12 4 13 1 13 4 14 1 14 5 15 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE BuOH Explicit Solvent Molecule, SMD optimized 21 19 1 SMALL NO_CHARGES **** **** @ATOM 1 C 4.4473 -0.1045 0.3404 C.3 1 RES1 0.0000 2 C 2.9400 -0.2695 0.5129 C.3 1 RES1 0.0000 3 C 2.1493 0.6751 -0.3898 C.3 1 RES1 0.0000 4 C 0.6469 0.5407 -0.2289 C.3 1 RES1 0.0000 5 O 0.2533 -0.7694 -0.6175 O.3 1 RES1 0.0000 6 H 4.7458 -0.3140 -0.6910 H 1 RES1 0.0000 7 H 4.7578 0.9178 0.5756 H 1 RES1 0.0000 8 H 5.0036 -0.7818 0.9930 H 1 RES1 0.0000 9 H 2.6638 -0.0794 1.5565 H 1 RES1 0.0000 10 H 2.6520 -1.3015 0.2937 H 1 RES1 0.0000 11 H 2.4271 1.7117 -0.1680 H 1 RES1 0.0000 12 H 2.4108 0.4901 -1.4383 H 1 RES1 0.0000 13 H 0.1366 1.2891 -0.8475 H 1 RES1 0.0000 14 H 0.3689 0.7261 0.8176 H 1 RES1 0.0000 15 H -0.7062 -0.8156 -0.5137 H 1 RES1 0.0000 16 N -2.6208 -0.3643 -0.1403 N.1 1 RES1 0.0000 17 C -3.7161 -0.0981 0.0804 C.1 1 RES1 0.0000 18 C -5.1013 0.2388 0.3605 C.3 1 RES1 0.0000 19 H -5.1789 1.3063 0.5673 H 1 RES1 0.0000 20 H -5.7162 -0.0112 -0.5043 H 1 RES1 0.0000 21 H -5.4425 -0.3268 1.2277 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 1 12 4 13 1 13 4 14 1 14 5 15 1 15 16 17 3 16 17 18 1 17 18 19 1 18 18 20 1 19 18 21 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE BnOH 16 16 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0002 -0.0795 0.0262 C.2 1 RES1 0.0000 2 C 0.0156 -0.0237 1.4206 C.2 1 RES1 0.0000 3 C 1.2397 0.0462 2.0826 C.2 1 RES1 0.0000 4 C 2.4324 0.0697 1.3658 C.2 1 RES1 0.0000 5 C 2.4099 0.0141 -0.0234 C.2 1 RES1 0.0000 6 C 1.1906 -0.0630 -0.6913 C.2 1 RES1 0.0000 7 C -1.2821 -0.0136 2.1968 C.3 1 RES1 0.0000 8 O -2.2789 -0.8400 1.6258 O.3 1 RES1 0.0000 9 H -1.7081 0.9926 2.1994 H 1 RES1 0.0000 10 H -1.0869 -0.2907 3.2396 H 1 RES1 0.0000 11 H 1.2606 0.0789 3.1674 H 1 RES1 0.0000 12 H 3.3780 0.1225 1.8924 H 1 RES1 0.0000 13 H 3.3373 0.0269 -0.5835 H 1 RES1 0.0000 14 H 1.1681 -0.1076 -1.7739 H 1 RES1 0.0000 15 H -0.9525 -0.1385 -0.4884 H 1 RES1 0.0000 16 H -1.9274 -1.7319 1.5556 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 15 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 11 1 8 4 5 1 9 4 12 1 10 5 6 1 11 5 13 1 12 6 14 1 13 7 8 1 14 7 9 1 15 7 10 1 16 8 16 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE BnOH Explicit Solvent Molecule, SMD optimized 22 21 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.3008 -0.7165 0.2460 C.2 1 RES1 0.0000 2 C -0.2237 -0.4365 1.6106 C.2 1 RES1 0.0000 3 C 0.9927 -0.5347 2.2827 C.2 1 RES1 0.0000 4 C 2.1320 -0.9189 1.5699 C.2 1 RES1 0.0000 5 C 2.0585 -1.1942 0.2088 C.2 1 RES1 0.0000 6 C 0.8380 -1.0950 -0.4590 C.2 1 RES1 0.0000 7 C 1.1192 -0.2349 3.7632 C.3 1 RES1 0.0000 8 O -0.1124 -0.0121 4.4171 O.3 1 RES1 0.0000 9 H 1.7090 0.6763 3.8936 H 1 RES1 0.0000 10 H 1.6748 -1.0494 4.2438 H 1 RES1 0.0000 11 H 3.0820 -1.0045 2.0902 H 1 RES1 0.0000 12 H 2.9506 -1.4921 -0.3309 H 1 RES1 0.0000 13 H 0.7767 -1.3138 -1.5190 H 1 RES1 0.0000 14 H -1.2542 -0.6391 -0.2650 H 1 RES1 0.0000 15 H -1.1138 -0.1430 2.1555 H 1 RES1 0.0000 16 H -0.5667 -0.8627 4.4794 H 1 RES1 0.0000 17 N -0.7243 -2.9143 4.1644 N.1 1 RES1 0.0000 18 C -0.2024 -3.3947 3.2591 C.1 1 RES1 0.0000 19 C 0.4583 -3.9859 2.1086 C.3 1 RES1 0.0000 20 H 1.5255 -4.0801 2.3118 H 1 RES1 0.0000 21 H 0.0351 -4.9717 1.9130 H 1 RES1 0.0000 22 H 0.3054 -3.3404 1.2413 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 1 7 3 7 1 8 4 5 1 9 4 11 1 10 5 6 1 11 5 12 1 12 6 13 1 13 7 8 1 14 7 9 1 15 7 10 1 16 8 16 1 17 17 18 3 18 18 19 1 19 19 20 1 20 19 21 1 21 19 22 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE 2-MEOH 13 12 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0015 -0.0088 0.0250 C.3 1 RES1 0.0000 2 O 0.0014 -0.0111 1.4322 O.3 1 RES1 0.0000 3 C 1.3018 0.0034 1.9823 C.3 1 RES1 0.0000 4 C 1.1430 -0.1290 3.4817 C.3 1 RES1 0.0000 5 O 0.4908 -1.3342 3.8169 O.3 1 RES1 0.0000 6 H 2.1232 -0.1482 3.9609 H 1 RES1 0.0000 7 H 0.5868 0.7369 3.8611 H 1 RES1 0.0000 8 H 1.8184 0.9389 1.7259 H 1 RES1 0.0000 9 H 1.8828 -0.8429 1.5905 H 1 RES1 0.0000 10 H -0.3143 -1.3672 3.2901 H 1 RES1 0.0000 11 H -1.0366 -0.0196 -0.3032 H 1 RES1 0.0000 12 H 0.4927 0.8903 -0.3670 H 1 RES1 0.0000 13 H 0.5152 -0.8936 -0.3702 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 4 1 7 3 8 1 8 3 9 1 9 4 5 1 10 4 6 1 11 4 7 1 12 5 10 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE 2-MEOH Explicit Solvent Molecule, SMD optimized 19 17 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.7650 0.3002 -0.2656 C.3 1 RES1 0.0000 2 O 0.3799 0.1872 1.0866 O.3 1 RES1 0.0000 3 C 1.4918 0.0563 1.9490 C.3 1 RES1 0.0000 4 C 0.9775 -0.1485 3.3546 C.3 1 RES1 0.0000 5 O 0.2767 -1.3692 3.4995 O.3 1 RES1 0.0000 6 H 1.8251 -0.1788 4.0427 H 1 RES1 0.0000 7 H 0.3430 0.7018 3.6343 H 1 RES1 0.0000 8 H 2.1172 0.9592 1.9070 H 1 RES1 0.0000 9 H 2.1033 -0.8046 1.6448 H 1 RES1 0.0000 10 H -0.5299 -1.3298 2.9656 H 1 RES1 0.0000 11 H -0.1418 0.4046 -0.8617 H 1 RES1 0.0000 12 H 1.4006 1.1806 -0.4232 H 1 RES1 0.0000 13 H 1.3113 -0.5916 -0.5967 H 1 RES1 0.0000 14 N -2.4099 -1.6000 2.2691 N.1 1 RES1 0.0000 15 C -3.4634 -1.7386 1.8326 C.1 1 RES1 0.0000 16 C -4.7963 -1.9141 1.2811 C.3 1 RES1 0.0000 17 H -5.1024 -0.9972 0.7771 H 1 RES1 0.0000 18 H -4.7867 -2.7374 0.5667 H 1 RES1 0.0000 19 H -5.4945 -2.1385 2.0875 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 4 1 7 3 8 1 8 3 9 1 9 4 5 1 10 4 6 1 11 4 7 1 12 5 10 1 13 14 15 3 14 15 16 1 15 16 17 1 16 16 18 1 17 16 19 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE i-PrOH 12 11 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0015 -0.0014 0.0092 C.3 1 RES1 0.0000 2 C -0.0012 0.0061 1.5321 C.3 1 RES1 0.0000 3 O 1.3291 -0.0022 2.0406 O.3 1 RES1 0.0000 4 C -0.6847 -1.2189 2.1099 C.3 1 RES1 0.0000 5 H -0.5196 0.9069 1.8881 H 1 RES1 0.0000 6 H -1.0225 0.0004 -0.3790 H 1 RES1 0.0000 7 H 0.5098 0.8796 -0.3892 H 1 RES1 0.0000 8 H 0.5127 -0.8933 -0.3569 H 1 RES1 0.0000 9 H -1.7285 -1.2636 1.7931 H 1 RES1 0.0000 10 H -0.1729 -2.1215 1.7678 H 1 RES1 0.0000 11 H -0.6474 -1.1936 3.1996 H 1 RES1 0.0000 12 H 1.8070 0.7428 1.6680 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 12 1 9 4 9 1 10 4 10 1 11 4 11 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE i-PrOH Explicit Solvent Molecule, SMD optimized 18 16 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0000 -0.0000 0.0000 C.3 1 RES1 0.0000 2 C 0.0000 -0.0000 5.8152 C.3 1 RES1 0.0000 3 C 0.4481 0.0000 1.3820 C.1 1 RES1 0.0000 4 C -0.4300 -1.4475 5.6185 C.3 1 RES1 0.0000 5 C -0.0568 0.4149 7.2733 C.3 1 RES1 0.0000 6 H -1.0881 -0.0637 -0.0267 H 1 RES1 0.0000 7 H 0.2114 -2.1117 6.2055 H 1 RES1 0.0000 8 H 0.4295 -0.8572 -0.5188 H 1 RES1 0.0000 9 H -0.6645 0.6510 5.2312 H 1 RES1 0.0000 10 H 0.3245 0.9210 -0.4846 H 1 RES1 0.0000 11 H 0.6121 -0.2147 7.8673 H 1 RES1 0.0000 12 N 0.8030 -0.0001 2.4745 N.1 1 RES1 0.0000 13 H -0.3550 -1.7342 4.5661 H 1 RES1 0.0000 14 H 1.3420 0.0792 4.4126 H 1 RES1 0.0000 15 O 1.3426 0.1921 5.3728 O.3 1 RES1 0.0000 16 H -1.4655 -1.5906 5.9385 H 1 RES1 0.0000 17 H 0.2513 1.4561 7.3909 H 1 RES1 0.0000 18 H -1.0713 0.3073 7.6640 H 1 RES1 0.0000 @BOND 1 1 3 1 2 1 6 1 3 1 8 1 4 1 10 1 5 2 4 1 6 2 5 1 7 2 9 1 8 2 15 1 9 3 12 3 10 4 7 1 11 4 13 1 12 4 16 1 13 5 11 1 14 5 17 1 15 5 18 1 16 14 15 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC1 R=H 18 17 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0158 0.2053 0.0609 C.2 1 RES1 0.0000 2 C 0.0013 -0.4294 1.3019 C.2 1 RES1 0.0000 3 N 1.1356 -0.6410 1.9594 N.2 1 RES1 0.0000 4 C 2.2450 -0.2243 1.3574 C.2 1 RES1 0.0000 5 C 2.2324 0.4092 0.1143 C.2 1 RES1 0.0000 6 N 1.0959 0.6303 -0.5362 N.2 1 RES1 0.0000 7 C 3.5509 -0.4713 2.0372 C.2 1 RES1 0.0000 8 O 4.5986 -0.4942 1.4603 O.2 1 RES1 0.0000 9 C 3.5166 -0.7876 3.5568 C.3 1 RES1 0.0000 10 F 4.7257 -0.6102 4.0833 F 1 RES1 0.0000 11 F 2.6593 -0.0277 4.2381 F 1 RES1 0.0000 12 F 3.1718 -2.0667 3.7362 F 1 RES1 0.0000 13 O 3.7906 2.0474 2.7424 O.3 1 RES1 0.0000 14 H 3.1581 0.7427 -0.3405 H 1 RES1 0.0000 15 H -0.9516 0.3748 -0.4609 H 1 RES1 0.0000 16 H -0.9157 -0.7686 1.7706 H 1 RES1 0.0000 17 H 4.7418 2.1822 2.7085 H 1 RES1 0.0000 18 H 3.5055 2.4101 3.5851 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 15 1 4 2 3 1 5 2 16 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 14 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 17 1 17 13 18 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC1 R=Bu 30 29 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.2349 1.2383 2.1220 C.2 1 RES1 0.0000 2 C 0.3285 -0.1416 2.2887 C.2 1 RES1 0.0000 3 N 1.4687 -0.7930 2.0794 N.2 1 RES1 0.0000 4 C 2.4964 -0.0538 1.6767 C.2 1 RES1 0.0000 5 C 2.4019 1.3264 1.4894 C.2 1 RES1 0.0000 6 N 1.2696 1.9790 1.7250 N.2 1 RES1 0.0000 7 C 3.8112 -0.7290 1.4491 C.2 1 RES1 0.0000 8 O 4.6381 -0.3194 0.6903 O.2 1 RES1 0.0000 9 C 4.0664 -2.0539 2.2154 C.3 1 RES1 0.0000 10 F 5.3704 -2.2941 2.2880 F 1 RES1 0.0000 11 F 3.5755 -2.0457 3.4537 F 1 RES1 0.0000 12 F 3.4948 -3.0655 1.5502 F 1 RES1 0.0000 13 O 4.5252 0.6083 3.5926 O.3 1 RES1 0.0000 14 C 3.6017 0.8715 4.6437 C.3 1 RES1 0.0000 15 C 3.3516 2.3582 4.8407 C.3 1 RES1 0.0000 16 C 2.2378 2.6250 5.8509 C.3 1 RES1 0.0000 17 C 1.9798 4.1166 6.0484 C.3 1 RES1 0.0000 18 H 3.2697 1.8937 1.1727 H 1 RES1 0.0000 19 H -0.6975 1.7576 2.3166 H 1 RES1 0.0000 20 H -0.5270 -0.7273 2.6065 H 1 RES1 0.0000 21 H 2.6749 0.3691 4.3517 H 1 RES1 0.0000 22 H 3.9389 0.4026 5.5753 H 1 RES1 0.0000 23 H 4.2766 2.8458 5.1722 H 1 RES1 0.0000 24 H 3.0872 2.7999 3.8739 H 1 RES1 0.0000 25 H 1.3200 2.1357 5.5058 H 1 RES1 0.0000 26 H 2.4935 2.1628 6.8104 H 1 RES1 0.0000 27 H 1.1778 4.2920 6.7676 H 1 RES1 0.0000 28 H 2.8768 4.6210 6.4164 H 1 RES1 0.0000 29 H 1.6960 4.5879 5.1042 H 1 RES1 0.0000 30 H 5.4065 0.8854 3.8559 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 19 1 4 2 3 1 5 2 20 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 18 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 30 1 18 14 15 1 19 14 21 1 20 14 22 1 21 15 16 1 22 15 23 1 23 15 24 1 24 16 17 1 25 16 25 1 26 16 26 1 27 17 27 1 28 17 28 1 29 17 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC1 R=Bn 31 31 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.4966 0.3447 0.3093 C.2 1 RES1 0.0000 2 C 0.1765 -0.0335 1.6085 C.2 1 RES1 0.0000 3 C 1.1909 -0.5072 2.4454 C.2 1 RES1 0.0000 4 C 2.4994 -0.5978 1.9911 C.2 1 RES1 0.0000 5 C 2.8140 -0.2131 0.6881 C.2 1 RES1 0.0000 6 C 1.8104 0.2557 -0.1493 C.2 1 RES1 0.0000 7 C -1.2324 0.0682 2.1538 C.3 1 RES1 0.0000 8 O -2.1170 0.7994 1.3260 O.3 1 RES1 0.0000 9 C -2.1851 3.5042 1.4359 C.2 1 RES1 0.0000 10 C -2.9696 3.4610 2.7777 C.3 1 RES1 0.0000 11 F -2.7513 2.3706 3.5070 F 1 RES1 0.0000 12 C -0.6947 3.4024 1.5036 C.2 1 RES1 0.0000 13 N -0.1314 3.0401 2.6528 N.2 1 RES1 0.0000 14 C 1.1918 2.9307 2.6447 C.2 1 RES1 0.0000 15 C 1.9429 3.2058 1.5017 C.2 1 RES1 0.0000 16 N 1.3816 3.6053 0.3633 N.2 1 RES1 0.0000 17 C 0.0560 3.6960 0.3642 C.2 1 RES1 0.0000 18 O -2.7800 3.7140 0.4200 O.2 1 RES1 0.0000 19 F -2.6113 4.5267 3.5101 F 1 RES1 0.0000 20 F -4.2727 3.5436 2.5435 F 1 RES1 0.0000 21 H -0.4370 4.0109 -0.5487 H 1 RES1 0.0000 22 H 3.0227 3.1029 1.5126 H 1 RES1 0.0000 23 H 1.6720 2.6195 3.5657 H 1 RES1 0.0000 24 H -1.2083 0.6033 3.1048 H 1 RES1 0.0000 25 H -1.6268 -0.9358 2.3492 H 1 RES1 0.0000 26 H 0.9499 -0.7980 3.4638 H 1 RES1 0.0000 27 H 3.2762 -0.9654 2.6515 H 1 RES1 0.0000 28 H 3.8352 -0.2794 0.3319 H 1 RES1 0.0000 29 H 2.0477 0.5699 -1.1590 H 1 RES1 0.0000 30 H -0.2742 0.7392 -0.3431 H 1 RES1 0.0000 31 H -2.3852 0.2631 0.5757 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 30 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 26 1 8 4 5 1 9 4 27 1 10 5 6 1 11 5 28 1 12 6 29 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 31 1 17 9 10 1 18 9 12 1 19 9 18 2 20 10 11 1 21 10 19 1 22 10 20 1 23 12 13 1 24 12 17 1 25 13 14 1 26 14 15 1 27 14 23 1 28 15 16 1 29 15 22 1 30 16 17 1 31 17 21 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC1 R=2-ME 28 27 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0048 -0.0016 -0.0046 C.2 1 RES1 0.0000 2 N 0.0031 -0.0022 1.3228 N.2 1 RES1 0.0000 3 C 1.1982 -0.0012 1.9095 C.2 1 RES1 0.0000 4 C 2.3850 -0.0086 1.1817 C.2 1 RES1 0.0000 5 N 2.3879 -0.0211 -0.1461 N.2 1 RES1 0.0000 6 C 1.1959 -0.0140 -0.7327 C.2 1 RES1 0.0000 7 C 1.1318 -0.0452 -2.2260 C.2 1 RES1 0.0000 8 O 0.1063 -0.1450 -2.8341 O.2 1 RES1 0.0000 9 C 2.4747 -0.0865 -3.0087 C.3 1 RES1 0.0000 10 F 3.3756 0.8121 -2.6219 F 1 RES1 0.0000 11 F 3.0145 -1.3051 -2.8464 F 1 RES1 0.0000 12 F 2.2485 0.0911 -4.3046 F 1 RES1 0.0000 13 O 1.3401 2.5417 -2.1792 O.3 1 RES1 0.0000 14 C 2.1721 3.2763 -1.2996 C.3 1 RES1 0.0000 15 C 1.4089 3.8785 -0.1405 C.3 1 RES1 0.0000 16 O 0.8393 2.8457 0.6228 O.3 1 RES1 0.0000 17 C 0.0574 3.3302 1.6901 C.3 1 RES1 0.0000 18 H -0.9488 0.0051 -0.5197 H 1 RES1 0.0000 19 H 1.2160 0.0011 2.9947 H 1 RES1 0.0000 20 H 3.3476 -0.0117 1.6812 H 1 RES1 0.0000 21 H 0.6186 3.0942 -2.4927 H 1 RES1 0.0000 22 H 2.9078 2.5620 -0.9261 H 1 RES1 0.0000 23 H 2.7035 4.0713 -1.8357 H 1 RES1 0.0000 24 H 2.0948 4.4827 0.4720 H 1 RES1 0.0000 25 H 0.6186 4.5511 -0.5133 H 1 RES1 0.0000 26 H -0.3831 2.4675 2.1881 H 1 RES1 0.0000 27 H 0.6704 3.8946 2.4042 H 1 RES1 0.0000 28 H -0.7465 3.9809 1.3241 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 18 1 4 2 3 1 5 3 4 1 6 3 19 1 7 4 5 1 8 4 20 1 9 5 6 1 10 6 7 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 21 1 18 14 15 1 19 14 22 1 20 14 23 1 21 15 16 1 22 15 24 1 23 15 25 1 24 16 17 1 25 17 26 1 26 17 27 1 27 17 28 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC1 R=i-Pr 27 26 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.2452 0.5358 -0.1426 N.2 1 RES1 0.0000 2 C 0.1810 0.4355 1.1845 C.2 1 RES1 0.0000 3 C 1.2662 0.0143 1.9502 C.2 1 RES1 0.0000 4 N 2.4293 -0.3088 1.3935 N.2 1 RES1 0.0000 5 C 2.4942 -0.2048 0.0706 C.2 1 RES1 0.0000 6 C 1.4063 0.2121 -0.7001 C.2 1 RES1 0.0000 7 C 3.7772 -0.5534 -0.6180 C.2 1 RES1 0.0000 8 C 4.9712 -1.0144 0.2633 C.3 1 RES1 0.0000 9 F 4.6864 -2.2320 0.7507 F 1 RES1 0.0000 10 O 3.8868 -0.5858 -1.8080 O.2 1 RES1 0.0000 11 F 6.0668 -1.1151 -0.4777 F 1 RES1 0.0000 12 F 5.2399 -0.2153 1.2915 F 1 RES1 0.0000 13 O 4.3895 1.9442 -0.1699 O.3 1 RES1 0.0000 14 C 4.1372 2.6410 1.0516 C.3 1 RES1 0.0000 15 C 2.8085 3.3800 0.9802 C.3 1 RES1 0.0000 16 C 5.3015 3.5577 1.3937 C.3 1 RES1 0.0000 17 H 1.4958 0.2821 -1.7781 H 1 RES1 0.0000 18 H -0.7610 0.6968 1.6546 H 1 RES1 0.0000 19 H 1.1928 -0.0660 3.0292 H 1 RES1 0.0000 20 H 4.5024 2.5804 -0.8833 H 1 RES1 0.0000 21 H 4.0703 1.8467 1.7988 H 1 RES1 0.0000 22 H 5.1488 4.0336 2.3647 H 1 RES1 0.0000 23 H 6.2319 2.9890 1.4232 H 1 RES1 0.0000 24 H 5.3989 4.3488 0.6426 H 1 RES1 0.0000 25 H 2.5712 3.8456 1.9393 H 1 RES1 0.0000 26 H 2.8477 4.1693 0.2223 H 1 RES1 0.0000 27 H 2.0010 2.6930 0.7165 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 18 1 5 3 4 1 6 3 19 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 17 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 13 14 1 17 13 20 1 18 14 15 1 19 14 16 1 20 14 21 1 21 15 25 1 22 15 26 1 23 15 27 1 24 16 22 1 25 16 23 1 26 16 24 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC2 R=H 21 19 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0261 -0.3280 0.1335 C.2 1 RES1 0.0000 2 C 0.1465 0.6969 1.0727 C.2 1 RES1 0.0000 3 N 1.3003 0.9352 1.6852 N.2 1 RES1 0.0000 4 C 2.3171 0.1411 1.3557 C.2 1 RES1 0.0000 5 C 2.1918 -0.8801 0.4149 C.2 1 RES1 0.0000 6 N 1.0418 -1.1145 -0.2067 N.2 1 RES1 0.0000 7 C -1.2920 -0.5743 -0.5126 C.2 1 RES1 0.0000 8 O -2.3375 -0.2507 -0.0191 O.2 1 RES1 0.0000 9 C -1.3062 -1.3785 -1.8390 C.3 1 RES1 0.0000 10 F -2.4689 -1.1839 -2.4658 F 1 RES1 0.0000 11 F -0.3276 -1.0592 -2.6746 F 1 RES1 0.0000 12 F -1.2109 -2.6826 -1.5566 F 1 RES1 0.0000 13 O -1.0962 1.5653 -1.8990 O.3 1 RES1 0.0000 14 O -3.8806 1.4096 -1.7761 O.3 1 RES1 0.0000 15 H -0.7019 1.3294 1.3068 H 1 RES1 0.0000 16 H 3.2646 0.3218 1.8523 H 1 RES1 0.0000 17 H 3.0335 -1.5141 0.1596 H 1 RES1 0.0000 18 H -2.0473 1.7357 -2.0098 H 1 RES1 0.0000 19 H -3.7555 0.6935 -1.1391 H 1 RES1 0.0000 20 H -4.3985 1.0274 -2.4882 H 1 RES1 0.0000 21 H -0.6730 1.8279 -2.7187 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 15 1 6 3 4 1 7 4 5 1 8 4 16 1 9 5 6 1 10 5 17 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 18 1 17 13 21 1 18 14 19 1 19 14 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC2 R=Bu 33 31 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0001 0.0009 -0.0055 C.2 1 RES1 0.0000 2 C -0.0013 -0.0008 1.3900 C.2 1 RES1 0.0000 3 N 1.1339 -0.0015 2.0784 N.2 1 RES1 0.0000 4 C 2.2571 -0.0081 1.3624 C.2 1 RES1 0.0000 5 C 2.2527 -0.0053 -0.0311 C.2 1 RES1 0.0000 6 N 1.1183 0.0053 -0.7227 N.2 1 RES1 0.0000 7 C -1.2982 -0.0209 -0.7354 C.2 1 RES1 0.0000 8 O -2.3132 -0.4515 -0.2591 O.2 1 RES1 0.0000 9 C -1.2991 0.4267 -2.2203 C.3 1 RES1 0.0000 10 F -2.5436 0.7391 -2.5923 F 1 RES1 0.0000 11 F -0.5201 1.4695 -2.4737 F 1 RES1 0.0000 12 F -0.8933 -0.5964 -2.9809 F 1 RES1 0.0000 13 O -1.7494 2.3746 -0.1142 O.3 1 RES1 0.0000 14 C -1.3978 3.6448 -0.6392 C.3 1 RES1 0.0000 15 C -1.8652 4.7873 0.2497 C.3 1 RES1 0.0000 16 C -1.4604 6.1527 -0.3015 C.3 1 RES1 0.0000 17 C -1.9262 7.3014 0.5899 C.3 1 RES1 0.0000 18 O -4.4097 1.5123 -0.3547 O.3 1 RES1 0.0000 19 H -0.9365 0.0145 1.9377 H 1 RES1 0.0000 20 H 3.1921 -0.0137 1.9124 H 1 RES1 0.0000 21 H 3.1787 -0.0098 -0.5950 H 1 RES1 0.0000 22 H -0.3082 3.6504 -0.7240 H 1 RES1 0.0000 23 H -1.8037 3.7625 -1.6527 H 1 RES1 0.0000 24 H -2.7183 2.2948 -0.0985 H 1 RES1 0.0000 25 H -4.0526 0.6175 -0.4330 H 1 RES1 0.0000 26 H -4.8652 1.6745 -1.1842 H 1 RES1 0.0000 27 H -2.9563 4.7389 0.3508 H 1 RES1 0.0000 28 H -1.4485 4.6466 1.2523 H 1 RES1 0.0000 29 H -0.3711 6.1898 -0.4100 H 1 RES1 0.0000 30 H -1.8754 6.2763 -1.3076 H 1 RES1 0.0000 31 H -1.6290 8.2700 0.1835 H 1 RES1 0.0000 32 H -3.0145 7.2984 0.6902 H 1 RES1 0.0000 33 H -1.5004 7.2121 1.5924 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 19 1 6 3 4 1 7 4 5 1 8 4 20 1 9 5 6 1 10 5 21 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 24 1 18 14 15 1 19 14 22 1 20 14 23 1 21 15 16 1 22 15 27 1 23 15 28 1 24 16 17 1 25 16 29 1 26 16 30 1 27 17 31 1 28 17 32 1 29 17 33 1 30 18 25 1 31 18 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC2 R=Bn 34 33 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0143 0.0917 0.0921 C.2 1 RES1 0.0000 2 C -0.0173 -0.0520 1.4811 C.2 1 RES1 0.0000 3 C 1.2011 -0.1137 2.1569 C.2 1 RES1 0.0000 4 C 2.4041 -0.0350 1.4622 C.2 1 RES1 0.0000 5 C 2.4005 0.1163 0.0801 C.2 1 RES1 0.0000 6 C 1.1887 0.1769 -0.6016 C.2 1 RES1 0.0000 7 C -1.3144 -0.1663 2.2552 C.3 1 RES1 0.0000 8 O -2.3674 0.6036 1.7187 O.3 1 RES1 0.0000 9 C -1.9351 3.0850 1.2918 C.2 1 RES1 0.0000 10 C -3.1475 3.2279 2.2526 C.3 1 RES1 0.0000 11 F -3.0769 2.5646 3.3918 F 1 RES1 0.0000 12 C -0.5535 3.1425 1.8515 C.2 1 RES1 0.0000 13 N -0.3939 3.1599 3.1709 N.2 1 RES1 0.0000 14 C 0.8600 3.2080 3.6054 C.2 1 RES1 0.0000 15 C 1.9382 3.2556 2.7235 C.2 1 RES1 0.0000 16 N 1.7790 3.2644 1.4015 N.2 1 RES1 0.0000 17 C 0.5275 3.1984 0.9650 C.2 1 RES1 0.0000 18 O -2.1456 3.0802 0.1074 O.2 1 RES1 0.0000 19 F -3.2556 4.5380 2.5451 F 1 RES1 0.0000 20 F -4.2587 2.8625 1.6169 F 1 RES1 0.0000 21 O -3.3144 0.6956 -0.8807 O.3 1 RES1 0.0000 22 H 0.3582 3.1912 -0.1053 H 1 RES1 0.0000 23 H 2.9559 3.2975 3.0977 H 1 RES1 0.0000 24 H 1.0140 3.2186 4.6789 H 1 RES1 0.0000 25 H -1.1626 0.1985 3.2742 H 1 RES1 0.0000 26 H -1.6088 -1.2210 2.3245 H 1 RES1 0.0000 27 H -2.6563 0.2783 0.8523 H 1 RES1 0.0000 28 H -3.2166 1.6529 -0.7794 H 1 RES1 0.0000 29 H -4.2239 0.5456 -1.1476 H 1 RES1 0.0000 30 H 1.2065 -0.2182 3.2380 H 1 RES1 0.0000 31 H 3.3436 -0.0762 2.0015 H 1 RES1 0.0000 32 H 3.3353 0.1940 -0.4617 H 1 RES1 0.0000 33 H 1.1784 0.2950 -1.6790 H 1 RES1 0.0000 34 H -0.9502 0.1508 -0.4549 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 34 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 30 1 8 4 5 1 9 4 31 1 10 5 6 1 11 5 32 1 12 6 33 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 27 1 17 9 10 1 18 9 12 1 19 9 18 2 20 10 11 1 21 10 19 1 22 10 20 1 23 12 13 1 24 12 17 1 25 13 14 1 26 14 15 1 27 14 24 1 28 15 16 1 29 15 23 1 30 16 17 1 31 17 22 1 32 21 28 1 33 21 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC2 R=2-ME 31 29 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.1496 0.8395 0.2845 N.2 1 RES1 0.0000 2 C -0.2177 -0.0802 1.1751 C.2 1 RES1 0.0000 3 C 0.5851 -1.1748 1.4903 C.2 1 RES1 0.0000 4 N 1.7701 -1.3562 0.9178 N.2 1 RES1 0.0000 5 C 2.1301 -0.4412 0.0245 C.2 1 RES1 0.0000 6 C 1.3285 0.6547 -0.2975 C.2 1 RES1 0.0000 7 C 3.4356 -0.6194 -0.6719 C.2 1 RES1 0.0000 8 C 4.4961 -1.5323 -0.0046 C.3 1 RES1 0.0000 9 F 4.2422 -2.8064 -0.3220 F 1 RES1 0.0000 10 O 3.6766 -0.1561 -1.7507 O.2 1 RES1 0.0000 11 F 5.7059 -1.2267 -0.4835 F 1 RES1 0.0000 12 F 4.5444 -1.4352 1.3187 F 1 RES1 0.0000 13 O 4.4674 1.3338 0.7351 O.3 1 RES1 0.0000 14 C 5.5797 1.2744 1.6046 C.3 1 RES1 0.0000 15 C 6.2698 2.6106 1.7736 C.3 1 RES1 0.0000 16 O 6.9675 2.9212 0.5795 O.3 1 RES1 0.0000 17 C 7.5398 4.2104 0.6046 C.3 1 RES1 0.0000 18 O 5.6439 1.9435 -1.6742 O.3 1 RES1 0.0000 19 H 1.6641 1.3851 -1.0251 H 1 RES1 0.0000 20 H -1.1806 0.0559 1.6558 H 1 RES1 0.0000 21 H 0.2658 -1.9133 2.2172 H 1 RES1 0.0000 22 H 5.2077 0.9369 2.5735 H 1 RES1 0.0000 23 H 6.3167 0.5417 1.2522 H 1 RES1 0.0000 24 H 4.7678 1.6757 -0.1292 H 1 RES1 0.0000 25 H 8.0555 4.3604 -0.3428 H 1 RES1 0.0000 26 H 6.7668 4.9784 0.7200 H 1 RES1 0.0000 27 H 8.2605 4.3011 1.4257 H 1 RES1 0.0000 28 H 5.5272 3.3910 1.9848 H 1 RES1 0.0000 29 H 6.9798 2.5609 2.6108 H 1 RES1 0.0000 30 H 5.6890 1.0766 -2.0895 H 1 RES1 0.0000 31 H 6.4754 2.0984 -1.2077 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 20 1 5 3 4 1 6 3 21 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 19 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 13 14 1 17 13 24 1 18 14 15 1 19 14 22 1 20 14 23 1 21 15 16 1 22 15 28 1 23 15 29 1 24 16 17 1 25 17 25 1 26 17 26 1 27 17 27 1 28 18 30 1 29 18 31 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC2 R=i-Pr 30 28 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.2074 -1.0168 0.0974 N.2 1 RES1 0.0000 2 C 0.1545 -0.5161 1.3266 C.2 1 RES1 0.0000 3 C 1.2621 0.0512 1.9585 C.2 1 RES1 0.0000 4 N 2.4412 0.1156 1.3522 N.2 1 RES1 0.0000 5 C 2.5005 -0.3955 0.1234 C.2 1 RES1 0.0000 6 C 1.3914 -0.9602 -0.5032 C.2 1 RES1 0.0000 7 C -1.1442 -0.5806 2.0532 C.2 1 RES1 0.0000 8 C -2.4307 -0.7909 1.2133 C.3 1 RES1 0.0000 9 F -2.5547 -2.0923 0.9299 F 1 RES1 0.0000 10 O -1.2298 -0.5679 3.2508 O.2 1 RES1 0.0000 11 O -1.4585 1.8903 1.7747 O.3 1 RES1 0.0000 12 C -1.8621 2.8244 0.7772 C.3 1 RES1 0.0000 13 C -1.1416 4.1511 0.9763 C.3 1 RES1 0.0000 14 C -3.3762 2.9878 0.7785 C.3 1 RES1 0.0000 15 F -3.4984 -0.4299 1.9310 F 1 RES1 0.0000 16 F -2.4541 -0.1127 0.0730 F 1 RES1 0.0000 17 O -2.9604 1.5730 4.1320 O.3 1 RES1 0.0000 18 H 1.1715 0.4659 2.9558 H 1 RES1 0.0000 19 H 3.4594 -0.3533 -0.3822 H 1 RES1 0.0000 20 H 1.4610 -1.3699 -1.5046 H 1 RES1 0.0000 21 H -1.9477 2.0612 2.5980 H 1 RES1 0.0000 22 H -2.5877 0.6819 4.1658 H 1 RES1 0.0000 23 H -3.8933 1.4419 3.9443 H 1 RES1 0.0000 24 H -1.5480 2.3786 -0.1712 H 1 RES1 0.0000 25 H -1.3855 4.8510 0.1735 H 1 RES1 0.0000 26 H -1.4391 4.6015 1.9277 H 1 RES1 0.0000 27 H -0.0617 3.9968 0.9919 H 1 RES1 0.0000 28 H -3.6958 3.6513 -0.0278 H 1 RES1 0.0000 29 H -3.8660 2.0212 0.6514 H 1 RES1 0.0000 30 H -3.7039 3.4268 1.7267 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 18 1 7 4 5 1 8 5 6 1 9 5 19 1 10 6 20 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 15 1 15 8 16 1 16 11 12 1 17 11 21 1 18 12 13 1 19 12 14 1 20 12 24 1 21 13 25 1 22 13 26 1 23 13 27 1 24 14 28 1 25 14 29 1 26 14 30 1 27 17 22 1 28 17 23 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=R2=Bu 45 43 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.2366 -0.0145 0.2895 C.2 1 RES1 0.0000 2 C 0.2052 1.1969 0.8228 C.2 1 RES1 0.0000 3 N 1.4341 1.3286 1.3068 N.2 1 RES1 0.0000 4 C 2.2051 0.2431 1.2592 C.2 1 RES1 0.0000 5 C 1.7596 -0.9641 0.7249 C.2 1 RES1 0.0000 6 N 0.5332 -1.0953 0.2297 N.2 1 RES1 0.0000 7 C -1.6322 -0.1223 -0.2206 C.2 1 RES1 0.0000 8 O -2.5352 0.5617 0.1771 O.2 1 RES1 0.0000 9 O -1.0512 1.3205 -2.2029 O.3 1 RES1 0.0000 10 C -0.3893 1.1129 -3.4407 C.3 1 RES1 0.0000 11 C -0.1929 2.4086 -4.2131 C.3 1 RES1 0.0000 12 C 0.5411 2.1906 -5.5342 C.3 1 RES1 0.0000 13 C 0.7412 3.4904 -6.3098 C.3 1 RES1 0.0000 14 C -1.9485 -1.2516 -1.2343 C.3 1 RES1 0.0000 15 F -3.0533 -0.9348 -1.9166 F 1 RES1 0.0000 16 F -0.9784 -1.4880 -2.1068 F 1 RES1 0.0000 17 F -2.1953 -2.3823 -0.5634 F 1 RES1 0.0000 18 O -3.7111 2.0428 -2.0169 O.3 1 RES1 0.0000 19 C -3.6661 3.1319 -1.0971 C.3 1 RES1 0.0000 20 C -4.8619 3.1462 -0.1613 C.3 1 RES1 0.0000 21 C -4.8216 4.3242 0.8098 C.3 1 RES1 0.0000 22 C -6.0212 4.3382 1.7540 C.3 1 RES1 0.0000 23 H -0.4488 2.0612 0.8353 H 1 RES1 0.0000 24 H 3.2106 0.3349 1.6558 H 1 RES1 0.0000 25 H 2.4035 -1.8359 0.6947 H 1 RES1 0.0000 26 H 0.5777 0.6629 -3.1999 H 1 RES1 0.0000 27 H -0.9437 0.3885 -4.0507 H 1 RES1 0.0000 28 H -1.9515 1.6548 -2.3685 H 1 RES1 0.0000 29 H -3.8660 1.2376 -1.5069 H 1 RES1 0.0000 30 H -1.1740 2.8593 -4.4071 H 1 RES1 0.0000 31 H 0.3626 3.1132 -3.5853 H 1 RES1 0.0000 32 H 1.5135 1.7274 -5.3352 H 1 RES1 0.0000 33 H -0.0208 1.4786 -6.1481 H 1 RES1 0.0000 34 H 1.2662 3.3187 -7.2513 H 1 RES1 0.0000 35 H -0.2200 3.9562 -6.5410 H 1 RES1 0.0000 36 H 1.3248 4.2058 -5.7248 H 1 RES1 0.0000 37 H -5.7800 3.1801 -0.7572 H 1 RES1 0.0000 38 H -4.8758 2.2069 0.4049 H 1 RES1 0.0000 39 H -3.8954 4.2804 1.3927 H 1 RES1 0.0000 40 H -4.7883 5.2606 0.2428 H 1 RES1 0.0000 41 H -5.9792 5.1848 2.4417 H 1 RES1 0.0000 42 H -6.9564 4.4067 1.1928 H 1 RES1 0.0000 43 H -6.0568 3.4225 2.3494 H 1 RES1 0.0000 44 H -2.7365 3.0886 -0.5153 H 1 RES1 0.0000 45 H -3.6430 4.0374 -1.7077 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 23 1 6 3 4 1 7 4 5 1 8 4 24 1 9 5 6 1 10 5 25 1 11 7 8 2 12 7 14 1 13 9 10 1 14 9 28 1 15 10 11 1 16 10 26 1 17 10 27 1 18 11 12 1 19 11 30 1 20 11 31 1 21 12 13 1 22 12 32 1 23 12 33 1 24 13 34 1 25 13 35 1 26 13 36 1 27 14 15 1 28 14 16 1 29 14 17 1 30 18 19 1 31 18 29 1 32 19 20 1 33 19 44 1 34 19 45 1 35 20 21 1 36 20 37 1 37 20 38 1 38 21 22 1 39 21 39 1 40 21 40 1 41 22 41 1 42 22 42 1 43 22 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=R2=Bn 47 47 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.3558 -0.1150 -0.0430 C.2 1 RES1 0.0000 2 C -0.1999 0.2604 1.2932 C.2 1 RES1 0.0000 3 N 0.9961 0.4107 1.8555 N.2 1 RES1 0.0000 4 C 2.0414 0.1747 1.0727 C.2 1 RES1 0.0000 5 C 1.8863 -0.2035 -0.2609 C.2 1 RES1 0.0000 6 N 0.6907 -0.3434 -0.8275 N.2 1 RES1 0.0000 7 C -1.4117 0.5289 2.1197 C.2 1 RES1 0.0000 8 O -2.5172 0.6123 1.6560 O.2 1 RES1 0.0000 9 C -1.2114 0.8635 3.6229 C.3 1 RES1 0.0000 10 F -2.3839 0.8041 4.2521 F 1 RES1 0.0000 11 F -0.3554 0.0813 4.2629 F 1 RES1 0.0000 12 F -0.7661 2.1269 3.7091 F 1 RES1 0.0000 13 O -1.5821 -1.8724 2.8858 O.3 1 RES1 0.0000 14 C -0.5129 -2.7940 2.8240 C.3 1 RES1 0.0000 15 C -0.0673 -3.1203 1.4143 C.2 1 RES1 0.0000 16 C 1.2883 -3.2567 1.1222 C.2 1 RES1 0.0000 17 C 1.7093 -3.5993 -0.1607 C.2 1 RES1 0.0000 18 C 0.7756 -3.7933 -1.1707 C.2 1 RES1 0.0000 19 C -0.5812 -3.6559 -0.8890 C.2 1 RES1 0.0000 20 C -1.0007 -3.3280 0.3947 C.2 1 RES1 0.0000 21 O -4.0111 -1.8472 1.5793 O.3 1 RES1 0.0000 22 C -4.7539 -1.4038 2.7249 C.3 1 RES1 0.0000 23 C -5.8634 -0.4613 2.3410 C.2 1 RES1 0.0000 24 C -6.9998 -0.9411 1.6871 C.2 1 RES1 0.0000 25 C -8.0099 -0.0697 1.3011 C.2 1 RES1 0.0000 26 C -7.8920 1.2931 1.5668 C.2 1 RES1 0.0000 27 C -6.7617 1.7784 2.2144 C.2 1 RES1 0.0000 28 C -5.7487 0.9034 2.5979 C.2 1 RES1 0.0000 29 H -1.3458 -0.2276 -0.4706 H 1 RES1 0.0000 30 H 2.7531 -0.3949 -0.8849 H 1 RES1 0.0000 31 H 3.0269 0.2919 1.5100 H 1 RES1 0.0000 32 H 0.3123 -2.3363 3.3741 H 1 RES1 0.0000 33 H -0.7840 -3.7212 3.3446 H 1 RES1 0.0000 34 H -2.3576 -2.1837 2.3908 H 1 RES1 0.0000 35 H -3.7593 -1.0515 1.0926 H 1 RES1 0.0000 36 H 2.0213 -3.0918 1.9063 H 1 RES1 0.0000 37 H 2.7679 -3.7029 -0.3714 H 1 RES1 0.0000 38 H 1.1003 -4.0452 -2.1730 H 1 RES1 0.0000 39 H -1.3149 -3.8057 -1.6723 H 1 RES1 0.0000 40 H -2.0638 -3.2298 0.5966 H 1 RES1 0.0000 41 H -5.1539 -2.3118 3.1790 H 1 RES1 0.0000 42 H -4.0783 -0.9209 3.4375 H 1 RES1 0.0000 43 H -4.8574 1.2759 3.0916 H 1 RES1 0.0000 44 H -6.6665 2.8380 2.4199 H 1 RES1 0.0000 45 H -8.6813 1.9733 1.2690 H 1 RES1 0.0000 46 H -8.8909 -0.4500 0.7976 H 1 RES1 0.0000 47 H -7.0853 -2.0032 1.4812 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 29 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 31 1 9 5 6 1 10 5 30 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 34 1 18 14 15 1 19 14 32 1 20 14 33 1 21 15 16 1 22 15 20 1 23 16 17 1 24 16 36 1 25 17 18 1 26 17 37 1 27 18 19 1 28 18 38 1 29 19 20 1 30 19 39 1 31 20 40 1 32 21 22 1 33 21 35 1 34 22 23 1 35 22 41 1 36 22 42 1 37 23 24 1 38 23 28 1 39 24 25 1 40 24 47 1 41 25 26 1 42 25 46 1 43 26 27 1 44 26 45 1 45 27 28 1 46 27 44 1 47 28 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=R2=2-ME 41 39 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0003 0.0003 0.0003 N.2 1 RES1 0.0000 2 C -0.0003 0.0000 1.3284 C.2 1 RES1 0.0000 3 C 1.1744 -0.0002 2.0823 C.2 1 RES1 0.0000 4 N 2.3666 -0.0028 1.4988 N.2 1 RES1 0.0000 5 C 2.3701 -0.0144 0.1664 C.2 1 RES1 0.0000 6 C 1.1950 -0.0138 -0.5812 C.2 1 RES1 0.0000 7 C -1.3158 -0.0259 2.0306 C.2 1 RES1 0.0000 8 C -2.5601 0.4780 1.2561 C.3 1 RES1 0.0000 9 F -3.0367 -0.5187 0.5004 F 1 RES1 0.0000 10 O -1.4652 -0.4916 3.1253 O.2 1 RES1 0.0000 11 F -3.5143 0.8280 2.1188 F 1 RES1 0.0000 12 F -2.3188 1.5177 0.4640 F 1 RES1 0.0000 13 O -0.9916 2.3772 2.7993 O.3 1 RES1 0.0000 14 C -1.3971 3.6305 2.2927 C.3 1 RES1 0.0000 15 C -1.0252 4.7521 3.2365 C.3 1 RES1 0.0000 16 O -1.7740 4.5773 4.4197 O.3 1 RES1 0.0000 17 C -1.3714 5.4423 5.4527 C.3 1 RES1 0.0000 18 O -2.5430 1.5064 4.8877 O.3 1 RES1 0.0000 19 C -3.7897 2.1624 5.0417 C.3 1 RES1 0.0000 20 C -4.7173 1.3375 5.9043 C.3 1 RES1 0.0000 21 O -4.9067 0.1075 5.2417 O.3 1 RES1 0.0000 22 C -5.6575 -0.8127 5.9950 C.3 1 RES1 0.0000 23 H 1.1293 0.0179 3.1652 H 1 RES1 0.0000 24 H 3.3378 -0.0221 -0.3239 H 1 RES1 0.0000 25 H 1.2201 -0.0226 -1.6652 H 1 RES1 0.0000 26 H -0.8972 3.7723 1.3323 H 1 RES1 0.0000 27 H -2.4805 3.6491 2.1196 H 1 RES1 0.0000 28 H -1.4577 2.2192 3.6455 H 1 RES1 0.0000 29 H -2.0010 5.2372 6.3181 H 1 RES1 0.0000 30 H -0.3230 5.2704 5.7246 H 1 RES1 0.0000 31 H -1.4943 6.4930 5.1608 H 1 RES1 0.0000 32 H 0.0493 4.7044 3.4602 H 1 RES1 0.0000 33 H -1.2493 5.7284 2.7826 H 1 RES1 0.0000 34 H -2.7147 0.6175 4.5445 H 1 RES1 0.0000 35 H -3.5852 3.1298 5.4996 H 1 RES1 0.0000 36 H -4.2554 2.3319 4.0641 H 1 RES1 0.0000 37 H -5.6773 1.8552 6.0422 H 1 RES1 0.0000 38 H -4.2616 1.1680 6.8900 H 1 RES1 0.0000 39 H -5.7463 -1.7233 5.4047 H 1 RES1 0.0000 40 H -5.1591 -1.0447 6.9443 H 1 RES1 0.0000 41 H -6.6607 -0.4226 6.2079 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 23 1 7 4 5 1 8 5 6 1 9 5 24 1 10 6 25 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 13 14 1 17 13 28 1 18 14 15 1 19 14 26 1 20 14 27 1 21 15 16 1 22 15 32 1 23 15 33 1 24 16 17 1 25 17 29 1 26 17 30 1 27 17 31 1 28 18 19 1 29 18 34 1 30 19 20 1 31 19 35 1 32 19 36 1 33 20 21 1 34 20 37 1 35 20 38 1 36 21 22 1 37 22 39 1 38 22 40 1 39 22 41 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=R2=i-Pr 39 37 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.2351 0.4216 -0.1656 C.2 1 RES1 0.0000 2 C 0.0606 -0.3757 0.9640 C.2 1 RES1 0.0000 3 N 1.0899 -0.7568 1.7135 N.2 1 RES1 0.0000 4 C 2.2869 -0.3439 1.3124 C.2 1 RES1 0.0000 5 C 2.4673 0.4463 0.1753 C.2 1 RES1 0.0000 6 N 1.4367 0.8360 -0.5648 N.2 1 RES1 0.0000 7 C 3.4760 -0.7429 2.1226 C.2 1 RES1 0.0000 8 O 4.5841 -0.8151 1.6662 O.2 1 RES1 0.0000 9 O 3.6757 1.5980 3.0108 O.3 1 RES1 0.0000 10 C 2.8781 2.6964 3.4354 C.3 1 RES1 0.0000 11 C 3.7511 3.9293 3.6284 C.3 1 RES1 0.0000 12 C 3.2365 -1.1756 3.5915 C.3 1 RES1 0.0000 13 F 4.3730 -1.1130 4.2741 F 1 RES1 0.0000 14 C 1.7397 2.9490 2.4539 C.3 1 RES1 0.0000 15 F 2.3236 -0.4450 4.2209 F 1 RES1 0.0000 16 F 2.8230 -2.4518 3.5965 F 1 RES1 0.0000 17 O 5.6967 1.7592 1.1134 O.3 1 RES1 0.0000 18 C 6.8969 2.0952 1.8255 C.3 1 RES1 0.0000 19 C 7.0534 1.2078 3.0525 C.3 1 RES1 0.0000 20 C 8.0957 2.0174 0.8929 C.3 1 RES1 0.0000 21 H 3.4574 0.7822 -0.1152 H 1 RES1 0.0000 22 H -0.6169 0.7327 -0.7606 H 1 RES1 0.0000 23 H -0.9257 -0.7072 1.2692 H 1 RES1 0.0000 24 H 2.4608 2.3892 4.3982 H 1 RES1 0.0000 25 H 4.2910 1.8770 2.3088 H 1 RES1 0.0000 26 H 5.6964 0.8037 0.9663 H 1 RES1 0.0000 27 H 3.1688 4.7666 4.0189 H 1 RES1 0.0000 28 H 4.5646 3.7142 4.3242 H 1 RES1 0.0000 29 H 4.1829 4.2345 2.6690 H 1 RES1 0.0000 30 H 1.1088 3.7735 2.7948 H 1 RES1 0.0000 31 H 2.1388 3.2062 1.4675 H 1 RES1 0.0000 32 H 1.1162 2.0569 2.3565 H 1 RES1 0.0000 33 H 6.7453 3.1326 2.1374 H 1 RES1 0.0000 34 H 7.9329 1.5035 3.6287 H 1 RES1 0.0000 35 H 6.1703 1.2679 3.6910 H 1 RES1 0.0000 36 H 7.1786 0.1635 2.7489 H 1 RES1 0.0000 37 H 9.0031 2.3481 1.4030 H 1 RES1 0.0000 38 H 8.2493 0.9854 0.5629 H 1 RES1 0.0000 39 H 7.9378 2.6431 0.0135 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 21 1 11 7 8 2 12 7 12 1 13 9 10 1 14 9 25 1 15 10 11 1 16 10 14 1 17 10 24 1 18 11 27 1 19 11 28 1 20 11 29 1 21 12 13 1 22 12 15 1 23 12 16 1 24 14 30 1 25 14 31 1 26 14 32 1 27 17 18 1 28 17 26 1 29 18 19 1 30 18 20 1 31 18 33 1 32 19 34 1 33 19 35 1 34 19 36 1 35 20 37 1 36 20 38 1 37 20 39 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=Bu R2=Bn 46 45 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0009 0.0008 -0.0002 C.2 1 RES1 0.0000 2 C 0.0009 0.0005 1.3919 C.2 1 RES1 0.0000 3 C 1.2194 0.0005 2.0745 C.2 1 RES1 0.0000 4 C 2.4174 -0.0069 1.3727 C.2 1 RES1 0.0000 5 C 2.4100 -0.0158 -0.0209 C.2 1 RES1 0.0000 6 C 1.2014 -0.0118 -0.7063 C.2 1 RES1 0.0000 7 C -1.2928 0.0145 2.1665 C.3 1 RES1 0.0000 8 O -1.3699 1.1124 3.0708 O.3 1 RES1 0.0000 9 O -4.0118 2.0439 3.1688 O.3 1 RES1 0.0000 10 C -4.8276 0.9645 2.7404 C.3 1 RES1 0.0000 11 C -4.8190 -0.1896 3.7311 C.3 1 RES1 0.0000 12 C -5.6735 -1.3651 3.2629 C.3 1 RES1 0.0000 13 C -5.6674 -2.5217 4.2594 C.3 1 RES1 0.0000 14 C -2.9726 4.0595 2.0129 C.2 1 RES1 0.0000 15 C -3.3124 3.3586 0.6724 C.3 1 RES1 0.0000 16 F -2.5334 2.2798 0.5269 F 1 RES1 0.0000 17 C -3.9830 4.9922 2.5845 C.2 1 RES1 0.0000 18 C -3.9137 5.3304 3.9365 C.2 1 RES1 0.0000 19 N -4.7838 6.1733 4.4799 N.2 1 RES1 0.0000 20 C -5.7078 6.6742 3.6621 C.2 1 RES1 0.0000 21 C -5.7718 6.3339 2.3119 C.2 1 RES1 0.0000 22 N -4.9091 5.4831 1.7679 N.2 1 RES1 0.0000 23 O -1.8846 3.8920 2.4915 O.2 1 RES1 0.0000 24 F -4.5750 2.9681 0.5652 F 1 RES1 0.0000 25 F -3.0421 4.1917 -0.3378 F 1 RES1 0.0000 26 H -3.1509 4.8963 4.5727 H 1 RES1 0.0000 27 H -6.4228 7.3677 4.0919 H 1 RES1 0.0000 28 H -6.5323 6.7541 1.6632 H 1 RES1 0.0000 29 H -5.8378 1.3643 2.6247 H 1 RES1 0.0000 30 H -4.5023 0.6122 1.7516 H 1 RES1 0.0000 31 H -3.1250 1.6865 3.3508 H 1 RES1 0.0000 32 H -1.1194 1.9211 2.6021 H 1 RES1 0.0000 33 H -3.7836 -0.5229 3.8781 H 1 RES1 0.0000 34 H -5.1730 0.1731 4.7016 H 1 RES1 0.0000 35 H -6.7016 -1.0233 3.1018 H 1 RES1 0.0000 36 H -5.3083 -1.7145 2.2910 H 1 RES1 0.0000 37 H -6.2816 -3.3542 3.9112 H 1 RES1 0.0000 38 H -4.6519 -2.8950 4.4147 H 1 RES1 0.0000 39 H -6.0546 -2.2004 5.2295 H 1 RES1 0.0000 40 H -1.3754 -0.8810 2.7870 H 1 RES1 0.0000 41 H -2.1400 0.0292 1.4720 H 1 RES1 0.0000 42 H -0.9434 0.0182 -0.5345 H 1 RES1 0.0000 43 H 1.1906 -0.0104 -1.7898 H 1 RES1 0.0000 44 H 3.3450 -0.0222 -0.5684 H 1 RES1 0.0000 45 H 3.3586 -0.0074 1.9098 H 1 RES1 0.0000 46 H 1.2181 0.0132 3.1594 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 42 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 46 1 8 4 5 1 9 4 45 1 10 5 6 1 11 5 44 1 12 6 43 1 13 7 8 1 14 7 40 1 15 7 41 1 16 8 32 1 17 9 10 1 18 9 31 1 19 10 11 1 20 10 29 1 21 10 30 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 37 1 29 13 38 1 30 13 39 1 31 14 15 1 32 14 17 1 33 14 23 2 34 15 16 1 35 15 24 1 36 15 25 1 37 17 18 1 38 17 22 1 39 18 19 1 40 18 26 1 41 19 20 1 42 20 21 1 43 20 27 1 44 21 22 1 45 21 28 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=Bn R2=Bu 46 45 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.1021 0.1003 -0.0236 C.2 1 RES1 0.0000 2 C -0.0462 0.0751 1.3692 C.2 1 RES1 0.0000 3 C 1.1988 -0.0377 1.9924 C.2 1 RES1 0.0000 4 C 2.3602 -0.1320 1.2332 C.2 1 RES1 0.0000 5 C 2.2949 -0.1079 -0.1569 C.2 1 RES1 0.0000 6 C 1.0607 0.0151 -0.7841 C.2 1 RES1 0.0000 7 C -1.3202 0.2039 2.1782 C.3 1 RES1 0.0000 8 O -1.3065 -0.5295 3.3836 O.3 1 RES1 0.0000 9 C -1.0546 -3.0571 3.3247 C.2 1 RES1 0.0000 10 C -2.5372 -3.0465 3.7885 C.3 1 RES1 0.0000 11 F -3.0043 -4.3006 3.6625 F 1 RES1 0.0000 12 C -0.7644 -3.1169 1.8632 C.2 1 RES1 0.0000 13 C 0.5658 -3.1970 1.4402 C.2 1 RES1 0.0000 14 N 0.8814 -3.2732 0.1530 N.2 1 RES1 0.0000 15 C -0.1395 -3.2533 -0.7007 C.2 1 RES1 0.0000 16 C -1.4662 -3.1801 -0.2776 C.2 1 RES1 0.0000 17 N -1.7841 -3.1175 1.0097 N.2 1 RES1 0.0000 18 O -0.1955 -3.1526 4.1607 O.2 1 RES1 0.0000 19 F -2.5949 -2.7205 5.0789 F 1 RES1 0.0000 20 F -3.3444 -2.2416 3.1182 F 1 RES1 0.0000 21 O 0.4632 -0.6537 5.4758 O.3 1 RES1 0.0000 22 C -0.5344 -0.6234 6.5018 C.3 1 RES1 0.0000 23 C -0.3911 -1.7785 7.4768 C.3 1 RES1 0.0000 24 C -1.4878 -1.7706 8.5396 C.3 1 RES1 0.0000 25 C -1.3463 -2.9280 9.5250 C.3 1 RES1 0.0000 26 H 1.3721 -3.2008 2.1644 H 1 RES1 0.0000 27 H 0.1007 -3.3040 -1.7577 H 1 RES1 0.0000 28 H -2.2822 -3.1798 -0.9920 H 1 RES1 0.0000 29 H -2.1621 -0.1833 1.5988 H 1 RES1 0.0000 30 H -1.5190 1.2639 2.3806 H 1 RES1 0.0000 31 H -0.5945 -0.2418 3.9786 H 1 RES1 0.0000 32 H 0.5645 -1.5762 5.2074 H 1 RES1 0.0000 33 H -1.0663 0.1829 -0.5166 H 1 RES1 0.0000 34 H 1.0004 0.0318 -1.8664 H 1 RES1 0.0000 35 H 3.2001 -0.1900 -0.7461 H 1 RES1 0.0000 36 H 3.3192 -0.2260 1.7291 H 1 RES1 0.0000 37 H 1.2702 -0.0593 3.0761 H 1 RES1 0.0000 38 H -1.5310 -0.6455 6.0450 H 1 RES1 0.0000 39 H -0.4127 0.3342 7.0129 H 1 RES1 0.0000 40 H -0.4392 -2.7184 6.9134 H 1 RES1 0.0000 41 H 0.5954 -1.7314 7.9506 H 1 RES1 0.0000 42 H -1.4626 -0.8192 9.0820 H 1 RES1 0.0000 43 H -2.4638 -1.8238 8.0463 H 1 RES1 0.0000 44 H -2.1385 -2.9132 10.2757 H 1 RES1 0.0000 45 H -1.3946 -3.8874 9.0038 H 1 RES1 0.0000 46 H -0.3872 -2.8802 10.0468 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 33 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 37 1 8 4 5 1 9 4 36 1 10 5 6 1 11 5 35 1 12 6 34 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 31 1 17 9 10 1 18 9 12 1 19 9 18 2 20 10 11 1 21 10 19 1 22 10 20 1 23 12 13 1 24 12 17 1 25 13 14 1 26 13 26 1 27 14 15 1 28 15 16 1 29 15 27 1 30 16 17 1 31 16 28 1 32 21 22 1 33 21 32 1 34 22 23 1 35 22 38 1 36 22 39 1 37 23 24 1 38 23 40 1 39 23 41 1 40 24 25 1 41 24 42 1 42 24 43 1 43 25 44 1 44 25 45 1 45 25 46 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=H R2=Bu 33 31 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.3602 0.0950 0.2353 C.2 1 RES1 0.0000 2 C -0.0303 -0.9922 1.0429 C.2 1 RES1 0.0000 3 N 1.1982 -1.1552 1.5207 N.2 1 RES1 0.0000 4 C 2.0853 -0.2295 1.1715 C.2 1 RES1 0.0000 5 C 1.7599 0.8621 0.3655 C.2 1 RES1 0.0000 6 N 0.5285 1.0272 -0.1030 N.2 1 RES1 0.0000 7 C 3.4837 -0.3869 1.6559 C.2 1 RES1 0.0000 8 O 4.4311 0.1064 1.1085 O.2 1 RES1 0.0000 9 C 3.7272 -1.3186 2.8715 C.3 1 RES1 0.0000 10 F 4.9283 -1.0549 3.3964 F 1 RES1 0.0000 11 F 2.8227 -1.2058 3.8334 F 1 RES1 0.0000 12 F 3.7399 -2.5885 2.4511 F 1 RES1 0.0000 13 O 3.2103 1.5655 3.2899 O.3 1 RES1 0.0000 14 O 5.9481 1.7636 2.9359 O.3 1 RES1 0.0000 15 C 6.7623 1.2967 4.0066 C.3 1 RES1 0.0000 16 C 7.9691 0.5164 3.5142 C.3 1 RES1 0.0000 17 C 8.8502 0.0256 4.6610 C.3 1 RES1 0.0000 18 C 10.0594 -0.7639 4.1658 C.3 1 RES1 0.0000 19 H 2.5094 1.6057 0.1203 H 1 RES1 0.0000 20 H -1.3692 0.2152 -0.1446 H 1 RES1 0.0000 21 H -0.7704 -1.7388 1.3084 H 1 RES1 0.0000 22 H 4.1400 1.8588 3.2863 H 1 RES1 0.0000 23 H 5.8424 1.0504 2.2917 H 1 RES1 0.0000 24 H 7.0809 2.1866 4.5543 H 1 RES1 0.0000 25 H 6.1682 0.6732 4.6862 H 1 RES1 0.0000 26 H 7.6194 -0.3443 2.9301 H 1 RES1 0.0000 27 H 8.5505 1.1502 2.8365 H 1 RES1 0.0000 28 H 9.1874 0.8846 5.2510 H 1 RES1 0.0000 29 H 8.2530 -0.5990 5.3336 H 1 RES1 0.0000 30 H 10.6794 -1.1077 4.9956 H 1 RES1 0.0000 31 H 9.7429 -1.6413 3.5964 H 1 RES1 0.0000 32 H 10.6831 -0.1498 3.5115 H 1 RES1 0.0000 33 H 2.8746 1.7223 4.1746 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 19 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 22 1 17 13 33 1 18 14 15 1 19 14 23 1 20 15 16 1 21 15 24 1 22 15 25 1 23 16 17 1 24 16 26 1 25 16 27 1 26 17 18 1 27 17 28 1 28 17 29 1 29 18 30 1 30 18 31 1 31 18 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=H R2=Bn 34 33 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0002 0.0009 0.0012 C.2 1 RES1 0.0000 2 C 0.0000 0.0017 1.3975 C.2 1 RES1 0.0000 3 C 1.2148 0.0025 2.0799 C.2 1 RES1 0.0000 4 C 2.4167 0.0136 1.3771 C.2 1 RES1 0.0000 5 C 2.4092 0.0169 -0.0130 C.2 1 RES1 0.0000 6 C 1.1980 0.0084 -0.7018 C.2 1 RES1 0.0000 7 C -1.2991 -0.0460 2.1573 C.3 1 RES1 0.0000 8 O -1.9289 -1.3292 2.0583 O.3 1 RES1 0.0000 9 O -2.9359 -1.6171 4.6338 O.3 1 RES1 0.0000 10 C -0.5887 -2.4236 5.2426 C.2 1 RES1 0.0000 11 O -0.1957 -2.3497 4.1113 O.2 1 RES1 0.0000 12 C -1.1517 -3.6695 5.8365 C.2 1 RES1 0.0000 13 N -1.1590 -3.7799 7.1606 N.2 1 RES1 0.0000 14 C -1.6442 -4.9157 7.6485 C.2 1 RES1 0.0000 15 C -2.1253 -5.9222 6.8127 C.2 1 RES1 0.0000 16 N -2.1243 -5.8063 5.4860 N.2 1 RES1 0.0000 17 C -1.6314 -4.6751 4.9967 C.2 1 RES1 0.0000 18 C -0.4186 -1.1984 6.1786 C.3 1 RES1 0.0000 19 F -0.2122 -0.1010 5.4495 F 1 RES1 0.0000 20 F -1.4594 -0.9814 6.9699 F 1 RES1 0.0000 21 F 0.6640 -1.3846 6.9443 F 1 RES1 0.0000 22 H -1.6214 -4.5457 3.9204 H 1 RES1 0.0000 23 H -2.5223 -6.8428 7.2268 H 1 RES1 0.0000 24 H -1.6535 -5.0299 8.7266 H 1 RES1 0.0000 25 H -2.8463 -1.4890 3.6732 H 1 RES1 0.0000 26 H -1.2464 -1.9868 2.2412 H 1 RES1 0.0000 27 H -2.0174 0.6632 1.7422 H 1 RES1 0.0000 28 H -1.1258 0.2005 3.2091 H 1 RES1 0.0000 29 H -3.7125 -1.1312 4.9166 H 1 RES1 0.0000 30 H 1.2128 -0.0138 3.1645 H 1 RES1 0.0000 31 H 3.3571 0.0170 1.9153 H 1 RES1 0.0000 32 H 3.3440 0.0258 -0.5610 H 1 RES1 0.0000 33 H 1.1901 0.0115 -1.7854 H 1 RES1 0.0000 34 H -0.9461 -0.0086 -0.5300 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 34 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 30 1 8 4 5 1 9 4 31 1 10 5 6 1 11 5 32 1 12 6 33 1 13 7 8 1 14 7 27 1 15 7 28 1 16 8 26 1 17 9 25 1 18 9 29 1 19 10 11 2 20 10 12 1 21 10 18 1 22 12 13 1 23 12 17 1 24 13 14 1 25 14 15 1 26 14 24 1 27 15 16 1 28 15 23 1 29 16 17 1 30 17 22 1 31 18 19 1 32 18 20 1 33 18 21 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=H R2=2-ME 31 29 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0006 0.0008 0.0007 C.2 1 RES1 0.0000 2 N 0.0006 0.0008 1.3293 N.2 1 RES1 0.0000 3 C 1.1953 0.0003 1.9104 C.2 1 RES1 0.0000 4 C 2.3872 0.0155 1.1846 C.2 1 RES1 0.0000 5 N 2.3840 0.0252 -0.1430 N.2 1 RES1 0.0000 6 C 1.1879 0.0131 -0.7288 C.2 1 RES1 0.0000 7 C 1.2505 -0.0360 3.3990 C.2 1 RES1 0.0000 8 O 2.1863 -0.4702 4.0107 O.2 1 RES1 0.0000 9 C -0.0086 0.4237 4.1787 C.3 1 RES1 0.0000 10 F -0.6084 1.4858 3.6531 F 1 RES1 0.0000 11 F -0.8915 -0.5814 4.2116 F 1 RES1 0.0000 12 F 0.3243 0.7146 5.4362 F 1 RES1 0.0000 13 O 2.0906 2.3830 3.4986 O.3 1 RES1 0.0000 14 O 3.1619 1.4731 5.8893 O.3 1 RES1 0.0000 15 C 2.7842 1.7997 7.2141 C.3 1 RES1 0.0000 16 C 3.2467 0.7262 8.1742 C.3 1 RES1 0.0000 17 O 2.6221 -0.4700 7.7701 O.3 1 RES1 0.0000 18 C 3.0671 -1.5948 8.4890 C.3 1 RES1 0.0000 19 H 3.3411 0.0359 1.6988 H 1 RES1 0.0000 20 H 1.1703 0.0161 -1.8135 H 1 RES1 0.0000 21 H -0.9629 -0.0063 -0.4965 H 1 RES1 0.0000 22 H 2.5453 2.2769 4.3539 H 1 RES1 0.0000 23 H 2.8493 0.5729 5.7097 H 1 RES1 0.0000 24 H 3.2537 2.7533 7.4609 H 1 RES1 0.0000 25 H 1.6962 1.9073 7.2873 H 1 RES1 0.0000 26 H 2.9669 0.9837 9.2054 H 1 RES1 0.0000 27 H 4.3391 0.6199 8.1191 H 1 RES1 0.0000 28 H 2.5337 -2.4611 8.1015 H 1 RES1 0.0000 29 H 4.1454 -1.7452 8.3566 H 1 RES1 0.0000 30 H 2.8523 -1.4883 9.5595 H 1 RES1 0.0000 31 H 1.6562 3.2378 3.5243 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 21 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 20 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 22 1 17 13 31 1 18 14 15 1 19 14 23 1 20 15 16 1 21 15 24 1 22 15 25 1 23 16 17 1 24 16 26 1 25 16 27 1 26 17 18 1 27 18 28 1 28 18 29 1 29 18 30 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC3 R1=H R2=i-Pr 30 28 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.2325 1.0018 0.5500 N.2 1 RES1 0.0000 2 C -0.0184 0.1331 1.5277 C.2 1 RES1 0.0000 3 C 0.8443 -0.9192 1.8303 C.2 1 RES1 0.0000 4 N 1.9711 -1.1103 1.1536 N.2 1 RES1 0.0000 5 C 2.2125 -0.2485 0.1714 C.2 1 RES1 0.0000 6 C 1.3536 0.8078 -0.1344 C.2 1 RES1 0.0000 7 C 3.4480 -0.4403 -0.6361 C.2 1 RES1 0.0000 8 C 4.5805 -1.3090 -0.0297 C.3 1 RES1 0.0000 9 F 4.2789 -2.6006 -0.2028 F 1 RES1 0.0000 10 O 3.5768 -0.0235 -1.7542 O.2 1 RES1 0.0000 11 F 5.7204 -1.0687 -0.6853 F 1 RES1 0.0000 12 F 4.7951 -1.0995 1.2615 F 1 RES1 0.0000 13 O 4.5418 1.6103 0.4405 O.3 1 RES1 0.0000 14 O 5.9082 1.6812 -1.9630 O.3 1 RES1 0.0000 15 C 7.2813 1.2803 -1.9633 C.3 1 RES1 0.0000 16 C 8.1057 2.5510 -1.8756 C.3 1 RES1 0.0000 17 C 7.5951 0.4671 -3.2089 C.3 1 RES1 0.0000 18 H 1.5980 1.5005 -0.9314 H 1 RES1 0.0000 19 H -0.9335 0.2774 2.0921 H 1 RES1 0.0000 20 H 0.6217 -1.6140 2.6323 H 1 RES1 0.0000 21 H 5.0975 1.8608 -0.3205 H 1 RES1 0.0000 22 H 5.3571 0.9317 -2.2256 H 1 RES1 0.0000 23 H 7.4667 0.6624 -1.0756 H 1 RES1 0.0000 24 H 8.6422 0.1571 -3.2117 H 1 RES1 0.0000 25 H 6.9764 -0.4334 -3.2487 H 1 RES1 0.0000 26 H 7.4031 1.0645 -4.1036 H 1 RES1 0.0000 27 H 9.1697 2.3136 -1.8187 H 1 RES1 0.0000 28 H 7.9276 3.1710 -2.7571 H 1 RES1 0.0000 29 H 7.8309 3.1265 -0.9896 H 1 RES1 0.0000 30 H 5.0516 1.8016 1.2301 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 19 1 5 3 4 1 6 3 20 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 18 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 13 21 1 17 13 30 1 18 14 15 1 19 14 22 1 20 15 16 1 21 15 17 1 22 15 23 1 23 16 27 1 24 16 28 1 25 16 29 1 26 17 24 1 27 17 25 1 28 17 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=H 18 17 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.3946 1.1256 0.7406 N.2 1 RES1 0.0000 2 C -0.0159 0.0587 1.4234 C.2 1 RES1 0.0000 3 C 0.6696 -1.1546 1.3922 C.2 1 RES1 0.0000 4 N 1.7783 -1.3090 0.6775 N.2 1 RES1 0.0000 5 C 2.1812 -0.2456 -0.0107 C.2 1 RES1 0.0000 6 C 1.4966 0.9699 0.0160 C.2 1 RES1 0.0000 7 C 3.4018 -0.3771 -0.8601 C.2 1 RES1 0.0000 8 C 4.3557 -1.5650 -0.5612 C.3 1 RES1 0.0000 9 F 3.8533 -2.6828 -1.0954 F 1 RES1 0.0000 10 O 3.6418 0.3456 -1.7828 O.2 1 RES1 0.0000 11 F 5.5439 -1.3420 -1.1168 F 1 RES1 0.0000 12 F 4.5472 -1.7775 0.7407 F 1 RES1 0.0000 13 O 4.8662 0.9997 0.8305 O.3 1 RES1 0.0000 14 H 1.8619 1.8175 -0.5524 H 1 RES1 0.0000 15 H -0.9175 0.1696 2.0163 H 1 RES1 0.0000 16 H 0.3177 -2.0119 1.9553 H 1 RES1 0.0000 17 H 5.4818 1.4543 0.2486 H 1 RES1 0.0000 18 H 5.4024 0.6166 1.5295 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 16 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 14 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 13 17 1 17 13 18 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=H Explicit Solvent Molecule, SMD optimized 24 22 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.4731 1.3783 -2.0555 C.2 1 RES1 0.0000 2 N 0.8089 2.5611 -1.5457 N.2 1 RES1 0.0000 3 C 1.6579 2.5498 -0.5202 C.2 1 RES1 0.0000 4 C 2.1908 1.3639 -0.0106 C.2 1 RES1 0.0000 5 N 1.8726 0.1840 -0.5290 N.2 1 RES1 0.0000 6 C 1.0054 0.1992 -1.5397 C.2 1 RES1 0.0000 7 C 0.5807 -1.1159 -2.1002 C.2 1 RES1 0.0000 8 O -0.4916 -1.3224 -2.5894 O.2 1 RES1 0.0000 9 C 1.5597 -2.3070 -1.9207 C.3 1 RES1 0.0000 10 F 2.8446 -1.9780 -2.0299 F 1 RES1 0.0000 11 F 1.3806 -2.8446 -0.7025 F 1 RES1 0.0000 12 F 1.2994 -3.2556 -2.8182 F 1 RES1 0.0000 13 O 1.8679 -0.6003 -4.3098 O.3 1 RES1 0.0000 14 N 3.6997 1.3254 -3.1627 N.1 1 RES1 0.0000 15 C 4.1915 2.1828 -2.5772 C.1 1 RES1 0.0000 16 C 4.8054 3.2675 -1.8306 C.3 1 RES1 0.0000 17 H -0.2173 1.3573 -2.8915 H 1 RES1 0.0000 18 H 1.9347 3.5054 -0.0878 H 1 RES1 0.0000 19 H 2.8851 1.3792 0.8219 H 1 RES1 0.0000 20 H 2.5765 0.0096 -4.0507 H 1 RES1 0.0000 21 H 2.2779 -1.2400 -4.9014 H 1 RES1 0.0000 22 H 4.1755 4.1550 -1.9020 H 1 RES1 0.0000 23 H 4.9085 2.9733 -0.7854 H 1 RES1 0.0000 24 H 5.7892 3.4837 -2.2479 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 17 1 4 2 3 1 5 3 4 1 6 3 18 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 20 1 17 13 21 1 18 14 15 3 19 15 16 1 20 16 22 1 21 16 23 1 22 16 24 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=H 2 Explicit Solvent Molecules, SMD optimized 30 27 1 SMALL NO_CHARGES **** **** @ATOM 1 C -1.0604 0.1224 -0.0368 C.2 1 RES1 0.0000 2 C -1.5337 1.4273 -0.1496 C.2 1 RES1 0.0000 3 N -0.8125 2.4584 0.2847 N.2 1 RES1 0.0000 4 C 0.3569 2.1695 0.8533 C.2 1 RES1 0.0000 5 C 0.8169 0.8573 0.9793 C.2 1 RES1 0.0000 6 N 0.1133 -0.1701 0.5199 N.2 1 RES1 0.0000 7 C -1.8929 -1.0062 -0.5441 C.2 1 RES1 0.0000 8 O -3.0824 -0.9572 -0.6712 O.2 1 RES1 0.0000 9 C -1.1689 -2.3537 -0.8092 C.3 1 RES1 0.0000 10 F -1.9185 -3.1369 -1.5798 F 1 RES1 0.0000 11 F 0.0247 -2.2275 -1.3856 F 1 RES1 0.0000 12 F -0.9890 -2.9916 0.3599 F 1 RES1 0.0000 13 O -1.2102 -0.4725 -3.0523 O.3 1 RES1 0.0000 14 N -1.9175 2.4073 -3.2566 N.1 1 RES1 0.0000 15 C -2.0045 3.4952 -2.8962 C.1 1 RES1 0.0000 16 C -2.1116 4.8666 -2.4279 C.3 1 RES1 0.0000 17 N 1.2533 1.0068 -2.3868 N.1 1 RES1 0.0000 18 C 1.2773 2.1563 -2.3780 C.1 1 RES1 0.0000 19 C 1.3099 3.6097 -2.3639 C.3 1 RES1 0.0000 20 H -2.4952 1.6309 -0.6072 H 1 RES1 0.0000 21 H 0.9559 2.9977 1.2168 H 1 RES1 0.0000 22 H 1.7706 0.6468 1.4498 H 1 RES1 0.0000 23 H -1.5798 0.4092 -3.2080 H 1 RES1 0.0000 24 H -0.2642 -0.2980 -2.9590 H 1 RES1 0.0000 25 H 2.3298 3.9466 -2.1747 H 1 RES1 0.0000 26 H 0.9757 3.9871 -3.3314 H 1 RES1 0.0000 27 H 0.6518 3.9797 -1.5757 H 1 RES1 0.0000 28 H -1.3716 5.4842 -2.9375 H 1 RES1 0.0000 29 H -3.1117 5.2448 -2.6416 H 1 RES1 0.0000 30 H -1.9337 4.8921 -1.3519 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 20 1 6 3 4 1 7 4 5 1 8 4 21 1 9 5 6 1 10 5 22 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 23 1 17 13 24 1 18 14 15 3 19 15 16 1 20 16 28 1 21 16 29 1 22 16 30 1 23 17 18 3 24 18 19 1 25 19 25 1 26 19 26 1 27 19 27 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=Bu 30 29 1 SMALL NO_CHARGES **** **** @ATOM 1 C 1.3136 1.2908 -0.6471 C.2 1 RES1 0.0000 2 N 1.2287 1.7256 0.6054 N.2 1 RES1 0.0000 3 C 0.8859 0.8201 1.5192 C.2 1 RES1 0.0000 4 C 0.6247 -0.5087 1.1878 C.2 1 RES1 0.0000 5 N 0.7194 -0.9464 -0.0619 N.2 1 RES1 0.0000 6 C 1.0683 -0.0437 -0.9726 C.2 1 RES1 0.0000 7 C 1.1930 -0.4794 -2.3966 C.2 1 RES1 0.0000 8 O 1.3150 0.2890 -3.3067 O.2 1 RES1 0.0000 9 C 1.0451 -1.9958 -2.6961 C.3 1 RES1 0.0000 10 F 1.7934 -2.7763 -1.9209 F 1 RES1 0.0000 11 F -0.2364 -2.3476 -2.5282 F 1 RES1 0.0000 12 F 1.3724 -2.2410 -3.9614 F 1 RES1 0.0000 13 O 3.6879 -0.8230 -1.9537 O.3 1 RES1 0.0000 14 C 4.4627 0.2575 -2.4627 C.3 1 RES1 0.0000 15 C 5.1888 -0.0937 -3.7519 C.3 1 RES1 0.0000 16 C 4.2434 -0.4621 -4.8928 C.3 1 RES1 0.0000 17 C 4.9954 -0.8125 -6.1738 C.3 1 RES1 0.0000 18 H 1.5816 2.0038 -1.4187 H 1 RES1 0.0000 19 H 0.8126 1.1591 2.5470 H 1 RES1 0.0000 20 H 0.3359 -1.2282 1.9460 H 1 RES1 0.0000 21 H 4.2429 -1.6003 -1.8433 H 1 RES1 0.0000 22 H 3.7440 1.0611 -2.6490 H 1 RES1 0.0000 23 H 5.1669 0.6031 -1.6979 H 1 RES1 0.0000 24 H 5.8069 0.7638 -4.0416 H 1 RES1 0.0000 25 H 5.8848 -0.9218 -3.5605 H 1 RES1 0.0000 26 H 3.6142 -1.3015 -4.5872 H 1 RES1 0.0000 27 H 3.5606 0.3741 -5.0737 H 1 RES1 0.0000 28 H 4.3069 -1.0716 -6.9799 H 1 RES1 0.0000 29 H 5.6075 0.0279 -6.5123 H 1 RES1 0.0000 30 H 5.6612 -1.6654 -6.0161 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 18 1 4 2 3 1 5 3 4 1 6 3 19 1 7 4 5 1 8 4 20 1 9 5 6 1 10 6 7 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 21 1 18 14 15 1 19 14 22 1 20 14 23 1 21 15 16 1 22 15 24 1 23 15 25 1 24 16 17 1 25 16 26 1 26 16 27 1 27 17 28 1 28 17 29 1 29 17 30 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=Bu Explicit Solvent Molecule, SMD optimized 36 34 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.3506 0.0373 -0.1927 C.2 1 RES1 0.0000 2 C 0.5675 1.4114 -0.2819 C.2 1 RES1 0.0000 3 N 1.7810 1.9284 -0.1007 N.2 1 RES1 0.0000 4 C 2.7590 1.0703 0.1821 C.2 1 RES1 0.0000 5 C 2.5345 -0.3045 0.2777 C.2 1 RES1 0.0000 6 N 1.3287 -0.8235 0.0843 N.2 1 RES1 0.0000 7 C -1.0289 -0.5028 -0.3731 C.2 1 RES1 0.0000 8 O -2.0179 0.1717 -0.3073 O.2 1 RES1 0.0000 9 C -1.1901 -2.0433 -0.4838 C.3 1 RES1 0.0000 10 F -2.3973 -2.3438 -0.9567 F 1 RES1 0.0000 11 F -0.2865 -2.6583 -1.2396 F 1 RES1 0.0000 12 F -1.1026 -2.5668 0.7542 F 1 RES1 0.0000 13 O -0.8332 -0.6381 -2.9023 O.3 1 RES1 0.0000 14 C -1.3147 0.6352 -3.3199 C.3 1 RES1 0.0000 15 C -1.2829 0.7977 -4.8327 C.3 1 RES1 0.0000 16 C -2.1814 -0.1963 -5.5643 C.3 1 RES1 0.0000 17 C -2.1149 -0.0282 -7.0796 C.3 1 RES1 0.0000 18 N 1.9433 0.1136 -3.1538 N.1 1 RES1 0.0000 19 C 2.8218 0.8492 -3.0668 C.1 1 RES1 0.0000 20 C 3.9296 1.7814 -2.9466 C.3 1 RES1 0.0000 21 H -0.2487 2.0898 -0.5037 H 1 RES1 0.0000 22 H 3.7528 1.4765 0.3376 H 1 RES1 0.0000 23 H 3.3454 -0.9845 0.5126 H 1 RES1 0.0000 24 H 0.1211 -0.6489 -3.0730 H 1 RES1 0.0000 25 H -2.3416 0.7092 -2.9516 H 1 RES1 0.0000 26 H -0.7283 1.4315 -2.8435 H 1 RES1 0.0000 27 H -1.5921 1.8215 -5.0730 H 1 RES1 0.0000 28 H -0.2476 0.6890 -5.1795 H 1 RES1 0.0000 29 H -1.8893 -1.2146 -5.2920 H 1 RES1 0.0000 30 H -3.2136 -0.0622 -5.2216 H 1 RES1 0.0000 31 H -2.7639 -0.7429 -7.5914 H 1 RES1 0.0000 32 H -2.4249 0.9783 -7.3755 H 1 RES1 0.0000 33 H -1.0946 -0.1823 -7.4429 H 1 RES1 0.0000 34 H 3.5970 2.6651 -2.4003 H 1 RES1 0.0000 35 H 4.7485 1.3035 -2.4077 H 1 RES1 0.0000 36 H 4.2680 2.0721 -3.9416 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 21 1 6 3 4 1 7 4 5 1 8 4 22 1 9 5 6 1 10 5 23 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 24 1 18 14 15 1 19 14 25 1 20 14 26 1 21 15 16 1 22 15 27 1 23 15 28 1 24 16 17 1 25 16 29 1 26 16 30 1 27 17 31 1 28 17 32 1 29 17 33 1 30 18 19 3 31 19 20 1 32 20 34 1 33 20 35 1 34 20 36 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=Bn 31 31 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0517 -0.0756 -0.0392 C.2 1 RES1 0.0000 2 C -0.0159 -0.0145 1.3521 C.2 1 RES1 0.0000 3 C 1.1628 -0.1139 2.0935 C.2 1 RES1 0.0000 4 C 2.3855 -0.2840 1.4542 C.2 1 RES1 0.0000 5 C 2.4428 -0.3476 0.0630 C.2 1 RES1 0.0000 6 C 1.2748 -0.2405 -0.6840 C.2 1 RES1 0.0000 7 C -1.3532 0.0619 2.0462 C.3 1 RES1 0.0000 8 O -1.8554 -1.2306 2.3675 O.3 1 RES1 0.0000 9 C -0.4846 -2.6329 4.0527 C.2 1 RES1 0.0000 10 O -0.1840 -1.8534 4.9106 O.2 1 RES1 0.0000 11 C 0.5063 -3.0766 3.0128 C.2 1 RES1 0.0000 12 N 0.1153 -3.2863 1.7559 N.2 1 RES1 0.0000 13 C 1.0744 -3.5868 0.8904 C.2 1 RES1 0.0000 14 C 2.4082 -3.7095 1.2841 C.2 1 RES1 0.0000 15 N 2.7933 -3.5371 2.5434 N.2 1 RES1 0.0000 16 C 1.8375 -3.2076 3.4075 C.2 1 RES1 0.0000 17 C -1.8373 -3.3770 4.1647 C.3 1 RES1 0.0000 18 F -2.3604 -3.7551 3.0019 F 1 RES1 0.0000 19 F -1.5932 -4.5002 4.8698 F 1 RES1 0.0000 20 F -2.7268 -2.6612 4.8277 F 1 RES1 0.0000 21 H 2.1209 -3.0420 4.4412 H 1 RES1 0.0000 22 H 3.1771 -3.9530 0.5585 H 1 RES1 0.0000 23 H 0.7827 -3.7312 -0.1440 H 1 RES1 0.0000 24 H -1.7081 -1.8252 1.6211 H 1 RES1 0.0000 25 H -2.0750 0.5960 1.4190 H 1 RES1 0.0000 26 H -1.2659 0.5915 2.9964 H 1 RES1 0.0000 27 H 1.1139 -0.0727 3.1779 H 1 RES1 0.0000 28 H 3.2944 -0.3693 2.0389 H 1 RES1 0.0000 29 H 3.3973 -0.4731 -0.4349 H 1 RES1 0.0000 30 H 1.3156 -0.2785 -1.7664 H 1 RES1 0.0000 31 H -0.8604 0.0117 -0.6220 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 27 1 8 4 5 1 9 4 28 1 10 5 6 1 11 5 29 1 12 6 30 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 24 1 17 9 10 2 18 9 11 1 19 9 17 1 20 11 12 1 21 11 16 1 22 12 13 1 23 13 14 1 24 13 23 1 25 14 15 1 26 14 22 1 27 15 16 1 28 16 21 1 29 17 18 1 30 17 19 1 31 17 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=Bn Explicit Solvent Molecule, SMD optimized 37 36 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0014 -0.5198 -0.0091 C.2 1 RES1 0.0000 2 C -0.0464 -0.0150 1.2876 C.2 1 RES1 0.0000 3 N 1.0507 0.1370 2.0312 N.2 1 RES1 0.0000 4 C 2.1935 -0.2514 1.4854 C.2 1 RES1 0.0000 5 C 2.2415 -0.7674 0.1860 C.2 1 RES1 0.0000 6 N 1.1520 -0.8886 -0.5651 N.2 1 RES1 0.0000 7 C -1.3807 0.3326 1.8661 C.2 1 RES1 0.0000 8 C -1.5265 1.5764 2.7870 C.3 1 RES1 0.0000 9 F -2.5847 1.4522 3.5804 F 1 RES1 0.0000 10 O -2.3944 -0.2125 1.5310 O.2 1 RES1 0.0000 11 F -0.4710 1.8714 3.5427 F 1 RES1 0.0000 12 F -1.7432 2.6351 1.9843 F 1 RES1 0.0000 13 O -0.6241 -0.7087 4.2236 O.3 1 RES1 0.0000 14 C -0.3783 -2.0580 4.6194 C.3 1 RES1 0.0000 15 C 0.5666 -2.7480 3.6668 C.2 1 RES1 0.0000 16 C 1.8995 -2.9605 4.0156 C.2 1 RES1 0.0000 17 C 2.7878 -3.5324 3.1047 C.2 1 RES1 0.0000 18 C 2.3472 -3.8881 1.8344 C.2 1 RES1 0.0000 19 C 1.0148 -3.6754 1.4762 C.2 1 RES1 0.0000 20 C 0.1311 -3.1116 2.3891 C.2 1 RES1 0.0000 21 C 1.3207 0.9611 5.8998 C.1 1 RES1 0.0000 22 C 0.1942 1.5479 6.6072 C.3 1 RES1 0.0000 23 N 2.1929 0.4821 5.3224 N.1 1 RES1 0.0000 24 H -0.9055 -0.6133 -0.6005 H 1 RES1 0.0000 25 H 3.1863 -1.0826 -0.2435 H 1 RES1 0.0000 26 H 3.0939 -0.1574 2.0825 H 1 RES1 0.0000 27 H 0.2370 -0.2994 4.0529 H 1 RES1 0.0000 28 H 0.0324 -2.0798 5.6347 H 1 RES1 0.0000 29 H -1.3505 -2.5536 4.6296 H 1 RES1 0.0000 30 H -0.9058 -2.9430 2.1121 H 1 RES1 0.0000 31 H 0.6688 -3.9482 0.4851 H 1 RES1 0.0000 32 H 3.0363 -4.3290 1.1225 H 1 RES1 0.0000 33 H 3.8218 -3.6955 3.3877 H 1 RES1 0.0000 34 H 2.2442 -2.6758 5.0051 H 1 RES1 0.0000 35 H 0.1593 2.6202 6.4133 H 1 RES1 0.0000 36 H -0.7246 1.0797 6.2508 H 1 RES1 0.0000 37 H 0.3051 1.3742 7.6778 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 24 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 26 1 9 5 6 1 10 5 25 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 13 14 1 17 13 27 1 18 14 15 1 19 14 28 1 20 14 29 1 21 15 16 1 22 15 20 1 23 16 17 1 24 16 34 1 25 17 18 1 26 17 33 1 27 18 19 1 28 18 32 1 29 19 20 1 30 19 31 1 31 20 30 1 32 21 22 1 33 21 23 3 34 22 35 1 35 22 36 1 36 22 37 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=2-ME 28 27 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0035 0.0126 -0.0260 C.2 1 RES1 0.0000 2 C 0.0175 -0.0406 1.3687 C.2 1 RES1 0.0000 3 N 1.1602 -0.0628 2.0471 N.2 1 RES1 0.0000 4 C 2.2718 -0.0261 1.3195 C.2 1 RES1 0.0000 5 C 2.2498 0.0207 -0.0747 C.2 1 RES1 0.0000 6 N 1.1105 0.0358 -0.7528 N.2 1 RES1 0.0000 7 C -1.3239 0.0504 -0.7320 C.2 1 RES1 0.0000 8 C -1.3211 -0.1107 -2.2774 C.3 1 RES1 0.0000 9 F -2.5535 0.0158 -2.7481 F 1 RES1 0.0000 10 O -2.3660 0.0970 -0.1456 O.2 1 RES1 0.0000 11 F -0.5393 0.7514 -2.9174 F 1 RES1 0.0000 12 F -0.8915 -1.3507 -2.5641 F 1 RES1 0.0000 13 O -0.8698 2.6947 -1.0375 O.3 1 RES1 0.0000 14 C -1.0843 3.1302 0.2892 C.3 1 RES1 0.0000 15 C 0.1386 3.8333 0.8374 C.3 1 RES1 0.0000 16 O 1.2260 2.9411 0.6835 O.3 1 RES1 0.0000 17 C 2.4474 3.4901 1.1216 C.3 1 RES1 0.0000 18 H -0.9105 -0.0750 1.9287 H 1 RES1 0.0000 19 H 3.2147 -0.0413 1.8570 H 1 RES1 0.0000 20 H 3.1701 0.0410 -0.6488 H 1 RES1 0.0000 21 H 0.0667 2.4780 -1.1318 H 1 RES1 0.0000 22 H -1.9374 3.8107 0.2817 H 1 RES1 0.0000 23 H -1.3376 2.2792 0.9347 H 1 RES1 0.0000 24 H -0.0069 4.0879 1.8953 H 1 RES1 0.0000 25 H 0.3370 4.7554 0.2741 H 1 RES1 0.0000 26 H 3.2294 2.7617 0.9098 H 1 RES1 0.0000 27 H 2.6724 4.4227 0.5908 H 1 RES1 0.0000 28 H 2.4229 3.6888 2.1995 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 18 1 6 3 4 1 7 4 5 1 8 4 19 1 9 5 6 1 10 5 20 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 13 14 1 17 13 21 1 18 14 15 1 19 14 22 1 20 14 23 1 21 15 16 1 22 15 24 1 23 15 25 1 24 16 17 1 25 17 26 1 26 17 27 1 27 17 28 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=2-ME Explicit Solvent Molecule, SMD optimized 34 32 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0543 -0.1131 -0.0154 C.2 1 RES1 0.0000 2 C 0.7000 1.0369 0.4337 C.2 1 RES1 0.0000 3 N 2.0267 1.1327 0.4098 N.2 1 RES1 0.0000 4 C 2.6901 0.0897 -0.0836 C.2 1 RES1 0.0000 5 C 2.0378 -1.0634 -0.5245 C.2 1 RES1 0.0000 6 N 0.7169 -1.1713 -0.4756 N.2 1 RES1 0.0000 7 C -1.4333 -0.1887 0.0265 C.2 1 RES1 0.0000 8 O -2.1427 0.7171 0.3589 O.2 1 RES1 0.0000 9 C -2.0833 -1.5844 -0.2193 C.3 1 RES1 0.0000 10 F -3.4100 -1.4673 -0.2299 F 1 RES1 0.0000 11 F -1.7252 -2.2052 -1.3389 F 1 RES1 0.0000 12 F -1.7553 -2.3871 0.8089 F 1 RES1 0.0000 13 O -1.4302 0.0720 -2.6073 O.3 1 RES1 0.0000 14 C -1.2032 1.2469 -3.3693 C.3 1 RES1 0.0000 15 C -0.1922 2.1774 -2.7419 C.3 1 RES1 0.0000 16 O 1.0756 1.5479 -2.6884 O.3 1 RES1 0.0000 17 C 2.1025 2.4866 -2.4376 C.3 1 RES1 0.0000 18 N 0.6668 -1.6153 -3.8418 N.1 1 RES1 0.0000 19 C 1.6794 -1.0771 -3.9310 C.1 1 RES1 0.0000 20 C 2.9675 -0.4171 -4.0460 C.3 1 RES1 0.0000 21 H 0.1341 1.8763 0.8228 H 1 RES1 0.0000 22 H 3.7722 0.1564 -0.1227 H 1 RES1 0.0000 23 H 2.6000 -1.9074 -0.9091 H 1 RES1 0.0000 24 H -0.7496 -0.5737 -2.8442 H 1 RES1 0.0000 25 H -0.8806 0.9836 -4.3829 H 1 RES1 0.0000 26 H -2.1569 1.7751 -3.4443 H 1 RES1 0.0000 27 H -0.1347 3.0887 -3.3531 H 1 RES1 0.0000 28 H -0.5092 2.4648 -1.7292 H 1 RES1 0.0000 29 H 3.0343 1.9403 -2.2891 H 1 RES1 0.0000 30 H 2.2163 3.1718 -3.2870 H 1 RES1 0.0000 31 H 1.8919 3.0749 -1.5367 H 1 RES1 0.0000 32 H 2.8326 0.5548 -4.5210 H 1 RES1 0.0000 33 H 3.3894 -0.2803 -3.0490 H 1 RES1 0.0000 34 H 3.6379 -1.0347 -4.6450 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 21 1 6 3 4 1 7 4 5 1 8 4 22 1 9 5 6 1 10 5 23 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 24 1 18 14 15 1 19 14 25 1 20 14 26 1 21 15 16 1 22 15 27 1 23 15 28 1 24 16 17 1 25 17 29 1 26 17 30 1 27 17 31 1 28 18 19 3 29 19 20 1 30 20 32 1 31 20 33 1 32 20 34 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=i-Pr 27 26 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.7432 1.3265 -0.7957 C.2 1 RES1 0.0000 2 N 1.0078 1.8445 0.3999 N.2 1 RES1 0.0000 3 C 1.4356 0.9914 1.3277 C.2 1 RES1 0.0000 4 C 1.5875 -0.3715 1.0707 C.2 1 RES1 0.0000 5 N 1.3294 -0.8886 -0.1243 N.2 1 RES1 0.0000 6 C 0.9180 -0.0341 -1.0560 C.2 1 RES1 0.0000 7 C 0.6312 -0.5487 -2.4324 C.2 1 RES1 0.0000 8 O 0.2181 0.1530 -3.3085 O.2 1 RES1 0.0000 9 C 0.7470 -2.0791 -2.6728 C.3 1 RES1 0.0000 10 F 1.8984 -2.6189 -2.2829 F 1 RES1 0.0000 11 F -0.2407 -2.6826 -1.9925 F 1 RES1 0.0000 12 F 0.5813 -2.3475 -3.9608 F 1 RES1 0.0000 13 O 3.1319 -0.3387 -2.9413 O.3 1 RES1 0.0000 14 C 3.5651 1.0186 -2.8983 C.3 1 RES1 0.0000 15 C 4.4652 1.3322 -4.0845 C.3 1 RES1 0.0000 16 C 4.2315 1.3305 -1.5652 C.3 1 RES1 0.0000 17 H 0.3844 1.9913 -1.5736 H 1 RES1 0.0000 18 H 1.6596 1.3986 2.3079 H 1 RES1 0.0000 19 H 1.9217 -1.0527 1.8455 H 1 RES1 0.0000 20 H 3.8558 -0.9215 -2.6909 H 1 RES1 0.0000 21 H 2.6391 1.5961 -2.9907 H 1 RES1 0.0000 22 H 4.4682 2.3936 -1.4873 H 1 RES1 0.0000 23 H 3.5812 1.0583 -0.7311 H 1 RES1 0.0000 24 H 5.1673 0.7694 -1.4702 H 1 RES1 0.0000 25 H 4.7294 2.3919 -4.1013 H 1 RES1 0.0000 26 H 5.3907 0.7515 -4.0220 H 1 RES1 0.0000 27 H 3.9600 1.0797 -5.0172 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 17 1 4 2 3 1 5 3 4 1 6 3 18 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 20 1 18 14 15 1 19 14 16 1 20 14 21 1 21 15 25 1 22 15 26 1 23 15 27 1 24 16 22 1 25 16 23 1 26 16 24 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC4 R=i-Pr Explicit Solvent Molecule, SMD optimized 33 31 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0873 0.1407 -0.0528 N.2 1 RES1 0.0000 2 C -0.0329 0.0751 1.2766 C.2 1 RES1 0.0000 3 C 1.1728 0.0357 1.9738 C.2 1 RES1 0.0000 4 N 2.3394 0.0880 1.3334 N.2 1 RES1 0.0000 5 C 2.2878 0.1694 0.0063 C.2 1 RES1 0.0000 6 C 1.0758 0.1865 -0.6886 C.2 1 RES1 0.0000 7 C -1.3155 0.0479 2.0359 C.2 1 RES1 0.0000 8 C -2.6401 0.0785 1.2217 C.3 1 RES1 0.0000 9 F -2.7889 -1.1132 0.6135 F 1 RES1 0.0000 10 O -1.3802 -0.1211 3.2206 O.2 1 RES1 0.0000 11 F -3.6735 0.2366 2.0473 F 1 RES1 0.0000 12 F -2.7241 1.0167 0.2847 F 1 RES1 0.0000 13 O -1.4191 2.5765 1.9894 O.3 1 RES1 0.0000 14 C -0.3018 3.1231 2.6900 C.3 1 RES1 0.0000 15 C -0.7468 4.2805 3.5722 C.3 1 RES1 0.0000 16 C 0.7983 3.5394 1.7226 C.3 1 RES1 0.0000 17 N -1.9188 4.0915 -0.4730 N.1 1 RES1 0.0000 18 C -2.2296 4.6490 -1.4279 C.1 1 RES1 0.0000 19 C -2.6236 5.3550 -2.6349 C.3 1 RES1 0.0000 20 H 1.1869 -0.0346 3.0556 H 1 RES1 0.0000 21 H 3.2286 0.2180 -0.5306 H 1 RES1 0.0000 22 H 1.0585 0.2374 -1.7713 H 1 RES1 0.0000 23 H -1.5818 3.1005 1.1890 H 1 RES1 0.0000 24 H 0.0614 2.3097 3.3289 H 1 RES1 0.0000 25 H 1.7032 3.8161 2.2689 H 1 RES1 0.0000 26 H 1.0452 2.7286 1.0318 H 1 RES1 0.0000 27 H 0.4770 4.4036 1.1330 H 1 RES1 0.0000 28 H 0.0913 4.6627 4.1609 H 1 RES1 0.0000 29 H -1.1344 5.0963 2.9537 H 1 RES1 0.0000 30 H -1.5344 3.9589 4.2570 H 1 RES1 0.0000 31 H -2.8892 6.3815 -2.3817 H 1 RES1 0.0000 32 H -1.7921 5.3564 -3.3401 H 1 RES1 0.0000 33 H -3.4827 4.8546 -3.0820 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 20 1 7 4 5 1 8 5 6 1 9 5 21 1 10 6 22 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 13 14 1 17 13 23 1 18 14 15 1 19 14 16 1 20 14 24 1 21 15 28 1 22 15 29 1 23 15 30 1 24 16 25 1 25 16 26 1 26 16 27 1 27 17 18 3 28 18 19 1 29 19 31 1 30 19 32 1 31 19 33 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC6 R=H 26 24 1 SMALL USER_CHARGES **** **** @ATOM 1 N 0.4103 -1.1234 0.4043 N.2 1 RES1 -0.4385 2 C 0.0943 -0.2302 1.3359 C.2 1 RES1 0.3420 3 C 0.9364 0.8252 1.6878 C.2 1 RES1 0.2573 4 N 2.1169 0.9858 1.1017 N.2 1 RES1 -0.6384 5 C 2.4425 0.0856 0.1760 C.2 1 RES1 0.1605 6 C 1.5956 -0.9653 -0.1734 C.2 1 RES1 0.1292 7 C -1.2081 -0.3887 2.0353 C.2 1 RES1 0.2514 8 C -2.2970 -1.2634 1.3633 C.3 1 RES1 1.1944 9 F -2.0251 -2.5497 1.6125 F 1 RES1 -0.3342 10 O -1.4160 0.0491 3.1364 O.2 1 RES1 -0.7065 11 F -3.4819 -0.9845 1.9075 F 1 RES1 -0.2755 12 F -2.3911 -1.1033 0.0513 F 1 RES1 -0.3164 13 O -2.1823 1.5923 0.8484 O.3 1 RES1 -0.6640 14 O -4.1239 2.0011 2.8178 O.2 1 RES1 -0.6973 15 C -4.5153 1.4819 3.8394 C.2 1 RES1 1.0627 16 O -3.8469 0.5335 4.4811 O.3 1 RES1 -0.5809 17 C -5.8044 1.8348 4.5221 C.3 1 RES1 -1.0739 18 H 0.6313 1.5443 2.4391 H 1 RES1 0.0813 19 H 3.4067 0.2025 -0.3072 H 1 RES1 0.1000 20 H 1.8795 -1.6862 -0.9318 H 1 RES1 0.0949 21 H -2.8502 1.8377 1.5117 H 1 RES1 0.4937 22 H -2.6053 1.7059 -0.0054 H 1 RES1 0.2388 23 H -6.4479 0.9540 4.5459 H 1 RES1 0.2672 24 H -5.6021 2.1231 5.5542 H 1 RES1 0.2695 25 H -6.2928 2.6446 3.9877 H 1 RES1 0.2594 26 H -3.0273 0.3192 3.9924 H 1 RES1 0.5233 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 18 1 7 4 5 1 8 5 6 1 9 5 19 1 10 6 20 1 11 7 8 1 12 7 10 2 13 8 9 1 14 8 11 1 15 8 12 1 16 13 21 1 17 13 22 1 18 14 15 2 19 15 16 1 20 15 17 1 21 16 26 1 22 17 23 1 23 17 24 1 24 17 25 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC6 R=Bn 39 38 1 SMALL USER_CHARGES **** **** @ATOM 1 C 0.8925 -2.1897 -0.5027 C.2 1 RES1 -0.0610 2 C 1.3708 -1.7346 0.7281 C.2 1 RES1 0.8946 3 C 2.7476 -1.6888 0.9426 C.2 1 RES1 -0.2290 4 C 3.6357 -2.0917 -0.0507 C.2 1 RES1 -0.1601 5 C 3.1533 -2.5363 -1.2762 C.2 1 RES1 0.0389 6 C 1.7799 -2.5852 -1.4977 C.2 1 RES1 -0.1483 7 C 0.4179 -1.3220 1.8308 C.3 1 RES1 -1.0928 8 O -0.7495 -0.6844 1.3612 O.3 1 RES1 -0.5898 9 C -0.5935 1.3493 -0.0544 C.2 1 RES1 0.3515 10 O -1.2761 0.9626 -0.9693 O.2 1 RES1 -0.8118 11 C 0.8929 1.3859 -0.1363 C.2 1 RES1 0.3033 12 N 1.5754 1.8979 0.8833 N.2 1 RES1 -0.4865 13 C 2.8967 1.9019 0.7552 C.2 1 RES1 0.0006 14 C 3.5217 1.4098 -0.3898 C.2 1 RES1 0.1298 15 N 2.8383 0.9187 -1.4213 N.2 1 RES1 -0.6045 16 C 1.5177 0.8999 -1.2890 C.2 1 RES1 0.3742 17 C -1.3011 2.0110 1.1586 C.3 1 RES1 1.2114 18 F -0.7685 1.7841 2.3446 F 1 RES1 -0.2671 19 F -1.2809 3.3388 0.9430 F 1 RES1 -0.3562 20 F -2.5753 1.6237 1.1821 F 1 RES1 -0.3166 21 O -2.6157 -1.9710 -0.2566 O.2 1 RES1 -0.7062 22 C -3.6372 -1.5253 -0.7353 C.2 1 RES1 1.0589 23 C -4.8704 -2.3420 -0.9887 C.3 1 RES1 -1.1647 24 O -3.7866 -0.2602 -1.0948 O.3 1 RES1 -0.5888 25 H 0.9271 0.4963 -2.1030 H 1 RES1 0.1424 26 H 4.6034 1.4218 -0.4763 H 1 RES1 0.1793 27 H 3.4748 2.3121 1.5760 H 1 RES1 0.1184 28 H -1.3129 -1.2869 0.8505 H 1 RES1 0.5695 29 H -5.1268 -2.2911 -2.0477 H 1 RES1 0.2882 30 H -4.6980 -3.3711 -0.6872 H 1 RES1 0.2523 31 H -5.7032 -1.9154 -0.4277 H 1 RES1 0.2915 32 H -2.9571 0.2372 -0.9416 H 1 RES1 0.5112 33 H 0.1545 -2.1987 2.4355 H 1 RES1 0.3836 34 H 0.9111 -0.6038 2.4908 H 1 RES1 0.3338 35 H 3.1273 -1.3298 1.8948 H 1 RES1 0.0547 36 H 4.7039 -2.0456 0.1284 H 1 RES1 0.1000 37 H 3.8422 -2.8360 -2.0566 H 1 RES1 0.0115 38 H 1.3975 -2.9304 -2.4514 H 1 RES1 0.0386 39 H -0.1759 -2.2250 -0.6925 H 1 RES1 -0.0548 @BOND 1 1 2 1 2 1 6 1 3 1 39 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 35 1 8 4 5 1 9 4 36 1 10 5 6 1 11 5 37 1 12 6 38 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 28 1 17 9 10 2 18 9 11 1 19 9 17 1 20 11 12 1 21 11 16 1 22 12 13 1 23 13 14 1 24 13 27 1 25 14 15 1 26 14 26 1 27 15 16 1 28 16 25 1 29 17 18 1 30 17 19 1 31 17 20 1 32 21 22 2 33 22 23 1 34 22 24 1 35 23 29 1 36 23 30 1 37 23 31 1 38 24 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC6 R=2-ME 36 34 1 SMALL USER_CHARGES **** **** @ATOM 1 C -0.0993 -0.4442 0.0524 C.2 1 RES1 0.0791 2 N 0.0664 -0.7125 1.3426 N.2 1 RES1 -0.4589 3 C 1.1690 -0.2239 1.9010 C.2 1 RES1 0.3760 4 C 2.1021 0.5317 1.1899 C.2 1 RES1 0.3080 5 N 1.9269 0.8107 -0.0966 N.2 1 RES1 -0.6580 6 C 0.8253 0.3187 -0.6601 C.2 1 RES1 0.1456 7 C 1.4069 -0.4931 3.3458 C.2 1 RES1 0.3206 8 O 2.5068 -0.4820 3.8348 O.2 1 RES1 -0.7606 9 C 0.2084 -0.9287 4.2264 C.3 1 RES1 1.1481 10 F -0.9416 -0.3517 3.9243 F 1 RES1 -0.2854 11 F 0.0596 -2.2552 4.0938 F 1 RES1 -0.3406 12 F 0.4928 -0.6772 5.5037 F 1 RES1 -0.3028 13 O 0.7409 1.8004 3.9295 O.3 1 RES1 -0.5803 14 C 0.3629 2.8253 3.0337 C.3 1 RES1 -0.4736 15 C -0.3182 3.9650 3.7704 C.3 1 RES1 -0.4064 16 O -0.6806 4.9352 2.8195 O.3 1 RES1 -0.4109 17 C -1.3278 6.0410 3.3996 C.3 1 RES1 -0.4758 18 O 2.8020 2.2201 5.7360 O.2 1 RES1 -0.6897 19 C 3.3425 1.4951 6.5428 C.2 1 RES1 1.0771 20 C 3.9934 1.9807 7.8048 C.3 1 RES1 -1.1328 21 O 3.4268 0.1798 6.4066 O.3 1 RES1 -0.5772 22 H 2.9857 0.9196 1.6850 H 1 RES1 0.1477 23 H 0.6688 0.5380 -1.7108 H 1 RES1 0.1135 24 H -0.9878 -0.8394 -0.4271 H 1 RES1 0.0999 25 H 1.4736 2.0838 4.5020 H 1 RES1 0.5338 26 H 3.5078 1.5111 8.6614 H 1 RES1 0.2876 27 H 5.0407 1.6761 7.8121 H 1 RES1 0.2810 28 H 3.9107 3.0619 7.8680 H 1 RES1 0.2503 29 H 3.0099 -0.1006 5.5673 H 1 RES1 0.4996 30 H 1.2227 3.2129 2.4749 H 1 RES1 0.3522 31 H -0.3365 2.3849 2.3181 H 1 RES1 0.2719 32 H -1.2014 3.5840 4.3012 H 1 RES1 0.3216 33 H 0.3705 4.3902 4.5163 H 1 RES1 0.3427 34 H -1.5702 6.7368 2.5978 H 1 RES1 0.1466 35 H -2.2529 5.7369 3.9051 H 1 RES1 0.2261 36 H -0.6773 6.5424 4.1272 H 1 RES1 0.2238 @BOND 1 1 2 1 2 1 6 1 3 1 24 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 22 1 9 5 6 1 10 6 23 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 25 1 18 14 15 1 19 14 30 1 20 14 31 1 21 15 16 1 22 15 32 1 23 15 33 1 24 16 17 1 25 17 34 1 26 17 35 1 27 17 36 1 28 18 19 2 29 19 20 1 30 19 21 1 31 20 26 1 32 20 27 1 33 20 28 1 34 21 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE pre-RC6 R=i-Pr 35 33 1 SMALL USER_CHARGES **** **** @ATOM 1 C 0.1666 -0.9412 -0.1627 C.2 1 RES1 0.0677 2 N 0.1519 -0.9808 1.1655 N.2 1 RES1 -0.4554 3 C 1.2005 -0.4388 1.7744 C.2 1 RES1 0.4556 4 C 2.2549 0.1545 1.0787 C.2 1 RES1 0.3470 5 N 2.2616 0.2019 -0.2478 N.2 1 RES1 -0.6696 6 C 1.2173 -0.3515 -0.8627 C.2 1 RES1 0.1676 7 C 1.2437 -0.4877 3.2609 C.2 1 RES1 0.2304 8 O 2.2728 -0.4738 3.8853 O.2 1 RES1 -0.7459 9 C -0.0874 -0.7023 4.0225 C.3 1 RES1 1.1657 10 F -1.1239 -0.0625 3.4990 F 1 RES1 -0.3039 11 F -0.3655 -2.0118 4.0347 F 1 RES1 -0.3655 12 F 0.0580 -0.3062 5.2877 F 1 RES1 -0.2781 13 O 0.8534 1.9162 3.4293 O.3 1 RES1 -0.4560 14 C -0.1690 2.9021 3.2972 C.3 1 RES1 0.3156 15 C 0.4412 4.2272 2.8597 C.3 1 RES1 -1.1811 16 C -0.9583 3.0370 4.5927 C.3 1 RES1 -1.0119 17 O 2.1154 2.1994 5.9230 O.2 1 RES1 -0.6596 18 C 2.5315 1.4547 6.7832 C.2 1 RES1 1.0477 19 C 2.8399 1.8818 8.1885 C.3 1 RES1 -1.1377 20 O 2.7672 0.1655 6.5845 O.3 1 RES1 -0.6034 21 H 3.0820 0.6042 1.6158 H 1 RES1 0.1061 22 H 1.2126 -0.3238 -1.9471 H 1 RES1 0.1047 23 H -0.6750 -1.3849 -0.6826 H 1 RES1 0.0923 24 H 1.3557 2.0872 4.2449 H 1 RES1 0.5278 25 H 2.2107 1.3190 8.8796 H 1 RES1 0.2804 26 H 3.8787 1.6429 8.4200 H 1 RES1 0.2868 27 H 2.6609 2.9478 8.2962 H 1 RES1 0.2533 28 H 2.5394 -0.0770 5.6644 H 1 RES1 0.5217 29 H -0.8247 2.5229 2.5075 H 1 RES1 0.3376 30 H -1.7636 3.7660 4.4779 H 1 RES1 0.3266 31 H -1.3919 2.0787 4.8807 H 1 RES1 0.1871 32 H -0.2974 3.3751 5.3963 H 1 RES1 0.2533 33 H -0.3360 4.9749 2.6845 H 1 RES1 0.3088 34 H 1.1111 4.6031 3.6387 H 1 RES1 0.2404 35 H 1.0169 4.0965 1.9421 H 1 RES1 0.2439 @BOND 1 1 2 1 2 1 6 1 3 1 23 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 22 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 13 14 1 17 13 24 1 18 14 15 1 19 14 16 1 20 14 29 1 21 15 33 1 22 15 34 1 23 15 35 1 24 16 30 1 25 16 31 1 26 16 32 1 27 17 18 2 28 18 19 1 29 18 20 1 30 19 25 1 31 19 26 1 32 19 27 1 33 20 28 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS1 R=H 18 18 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0021 0.0772 0.0280 C.2 1 RES1 0.0000 2 N 0.0094 0.1053 1.3545 N.2 1 RES1 0.0000 3 C 1.2030 0.0293 1.9342 C.2 1 RES1 0.0000 4 C 2.3843 -0.0870 1.2064 C.2 1 RES1 0.0000 5 N 2.3741 -0.1144 -0.1251 N.2 1 RES1 0.0000 6 C 1.1830 -0.0285 -0.7076 C.2 1 RES1 0.0000 7 C 1.2763 0.0616 3.4395 C.3 1 RES1 0.0000 8 O 0.9648 1.5910 3.9169 O.3 1 RES1 0.0000 9 C 0.1674 -0.7643 4.1460 C.3 1 RES1 0.0000 10 F -1.0534 -0.2361 3.9891 F 1 RES1 0.0000 11 O 2.4469 0.0299 3.9999 O.2 1 RES1 0.0000 12 F 0.1568 -2.0065 3.6737 F 1 RES1 0.0000 13 F 0.4015 -0.8100 5.4577 F 1 RES1 0.0000 14 H 3.3356 -0.1611 1.7191 H 1 RES1 0.0000 15 H 1.1596 -0.0471 -1.7920 H 1 RES1 0.0000 16 H -0.9614 0.1390 -0.4658 H 1 RES1 0.0000 17 H 1.9516 1.2309 4.3825 H 1 RES1 0.0000 18 H 0.1927 1.7268 4.4882 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 16 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 14 1 9 5 6 1 10 6 15 1 11 7 8 1 12 7 9 1 13 7 11 1 14 8 17 1 15 8 18 1 16 9 10 1 17 9 12 1 18 9 13 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS1 R=Bu 30 30 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0383 0.1709 0.0748 C.2 1 RES1 0.0000 2 N -0.0029 0.2115 1.4029 N.2 1 RES1 0.0000 3 C 1.1944 0.0506 1.9584 C.2 1 RES1 0.0000 4 C 2.3499 -0.1461 1.2060 C.2 1 RES1 0.0000 5 N 2.3094 -0.1935 -0.1235 N.2 1 RES1 0.0000 6 C 1.1133 -0.0351 -0.6825 C.2 1 RES1 0.0000 7 C 1.3014 0.0987 3.4650 C.3 1 RES1 0.0000 8 O 0.5829 1.4049 3.9489 O.3 1 RES1 0.0000 9 C -0.7474 1.5813 4.4987 C.3 1 RES1 0.0000 10 C -0.9280 3.0433 4.8504 C.3 1 RES1 0.0000 11 C -2.3212 3.3065 5.4217 C.3 1 RES1 0.0000 12 C -2.5231 4.7767 5.7793 C.3 1 RES1 0.0000 13 C 0.5952 -1.0929 4.1540 C.3 1 RES1 0.0000 14 F -0.6921 -1.2230 3.8089 F 1 RES1 0.0000 15 O 2.4553 0.4037 3.9944 O.2 1 RES1 0.0000 16 F 1.2232 -2.2194 3.8185 F 1 RES1 0.0000 17 F 0.6410 -0.9662 5.4823 F 1 RES1 0.0000 18 H 3.3071 -0.2579 1.7013 H 1 RES1 0.0000 19 H 1.0643 -0.0692 -1.7658 H 1 RES1 0.0000 20 H -1.0033 0.3063 -0.4014 H 1 RES1 0.0000 21 H -1.4319 1.2619 3.7121 H 1 RES1 0.0000 22 H -0.8639 0.9364 5.3724 H 1 RES1 0.0000 23 H -0.1676 3.3371 5.5818 H 1 RES1 0.0000 24 H -0.7673 3.6482 3.9533 H 1 RES1 0.0000 25 H -3.0761 2.9965 4.6919 H 1 RES1 0.0000 26 H -2.4732 2.6861 6.3108 H 1 RES1 0.0000 27 H -3.5202 4.9522 6.1859 H 1 RES1 0.0000 28 H -1.7937 5.0992 6.5263 H 1 RES1 0.0000 29 H -2.4022 5.4116 4.8983 H 1 RES1 0.0000 30 H 1.6004 1.4144 4.4396 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 20 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 18 1 9 5 6 1 10 6 19 1 11 7 8 1 12 7 13 1 13 7 15 1 14 8 9 1 15 8 30 1 16 9 10 1 17 9 21 1 18 9 22 1 19 10 11 1 20 10 23 1 21 10 24 1 22 11 12 1 23 11 25 1 24 11 26 1 25 12 27 1 26 12 28 1 27 12 29 1 28 13 14 1 29 13 16 1 30 13 17 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS1 R=Bn 31 32 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0117 0.1035 -0.0695 N.2 1 RES1 0.0000 2 C 0.0211 0.0507 1.2574 C.2 1 RES1 0.0000 3 C 1.2175 -0.0304 1.9739 C.2 1 RES1 0.0000 4 N 2.3942 -0.0403 1.3566 N.2 1 RES1 0.0000 5 C 2.3623 0.0234 0.0269 C.2 1 RES1 0.0000 6 C 1.1676 0.0874 -0.6846 C.2 1 RES1 0.0000 7 C -1.2823 0.0828 2.0266 C.3 1 RES1 0.0000 8 O -1.2182 0.0629 3.3271 O.2 1 RES1 0.0000 9 O -1.9486 1.5549 1.9701 O.3 1 RES1 0.0000 10 C -1.4019 2.6740 1.2432 C.3 1 RES1 0.0000 11 C -0.0017 3.0319 1.6748 C.2 1 RES1 0.0000 12 C 0.9960 3.2163 0.7204 C.2 1 RES1 0.0000 13 C 2.2978 3.5141 1.1109 C.2 1 RES1 0.0000 14 C 2.6109 3.6221 2.4606 C.2 1 RES1 0.0000 15 C 1.6145 3.4541 3.4187 C.2 1 RES1 0.0000 16 C 0.3129 3.1684 3.0275 C.2 1 RES1 0.0000 17 C -2.4028 -0.7766 1.3917 C.3 1 RES1 0.0000 18 F -1.9569 -2.0271 1.2252 F 1 RES1 0.0000 19 F -3.4654 -0.8179 2.1878 F 1 RES1 0.0000 20 F -2.8032 -0.3177 0.2041 F 1 RES1 0.0000 21 H 1.1965 -0.0809 3.0558 H 1 RES1 0.0000 22 H 3.3156 0.0185 -0.4914 H 1 RES1 0.0000 23 H 1.1627 0.1267 -1.7687 H 1 RES1 0.0000 24 H -1.4342 2.3981 0.1882 H 1 RES1 0.0000 25 H -2.1036 3.4923 1.4169 H 1 RES1 0.0000 26 H 0.7564 3.1055 -0.3323 H 1 RES1 0.0000 27 H 3.0697 3.6427 0.3614 H 1 RES1 0.0000 28 H 3.6280 3.8338 2.7672 H 1 RES1 0.0000 29 H 1.8530 3.5414 4.4718 H 1 RES1 0.0000 30 H -0.4531 3.0321 3.7844 H 1 RES1 0.0000 31 H -1.7270 1.3004 3.0573 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 21 1 7 4 5 1 8 5 6 1 9 5 22 1 10 6 23 1 11 7 8 1 12 7 9 1 13 7 17 1 14 9 10 1 15 9 31 1 16 10 11 1 17 10 24 1 18 10 25 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 26 1 23 13 14 1 24 13 27 1 25 14 15 1 26 14 28 1 27 15 16 1 28 15 29 1 29 16 30 1 30 17 18 1 31 17 19 1 32 17 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS1 R=2-ME 28 28 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0030 -0.0268 0.0858 C.2 1 RES1 0.0000 2 C 0.0477 0.2060 1.4594 C.2 1 RES1 0.0000 3 N 1.1984 0.2525 2.1218 N.2 1 RES1 0.0000 4 C 2.2966 0.0728 1.3943 C.2 1 RES1 0.0000 5 C 2.2586 -0.1526 0.0207 C.2 1 RES1 0.0000 6 N 1.1033 -0.2077 -0.6383 N.2 1 RES1 0.0000 7 C 3.6344 0.1394 2.0911 C.3 1 RES1 0.0000 8 O 4.6977 0.3830 1.3768 O.2 1 RES1 0.0000 9 O 3.6907 1.5056 2.8721 O.3 1 RES1 0.0000 10 C 3.4294 1.7879 4.2634 C.3 1 RES1 0.0000 11 C 3.6610 3.2582 4.5067 C.3 1 RES1 0.0000 12 O 2.6790 3.9930 3.8321 O.3 1 RES1 0.0000 13 C 2.8594 5.3831 3.9686 C.3 1 RES1 0.0000 14 C 3.8336 -0.9791 3.1415 C.3 1 RES1 0.0000 15 F 4.9868 -0.8074 3.7946 F 1 RES1 0.0000 16 F 2.8620 -1.0334 4.0606 F 1 RES1 0.0000 17 F 3.8750 -2.1563 2.5196 F 1 RES1 0.0000 18 H 3.1804 -0.2816 -0.5340 H 1 RES1 0.0000 19 H -0.9463 -0.0648 -0.4381 H 1 RES1 0.0000 20 H -0.8614 0.3588 2.0306 H 1 RES1 0.0000 21 H 4.6449 1.4546 2.2700 H 1 RES1 0.0000 22 H 2.3855 1.5235 4.4310 H 1 RES1 0.0000 23 H 4.0853 1.1826 4.8922 H 1 RES1 0.0000 24 H 3.6117 3.4383 5.5910 H 1 RES1 0.0000 25 H 4.6674 3.5428 4.1649 H 1 RES1 0.0000 26 H 2.0534 5.8692 3.4224 H 1 RES1 0.0000 27 H 2.8156 5.6860 5.0223 H 1 RES1 0.0000 28 H 3.8217 5.6991 3.5478 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 19 1 4 2 3 1 5 2 20 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 18 1 11 7 8 1 12 7 9 1 13 7 14 1 14 9 10 1 15 9 21 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 11 24 1 21 11 25 1 22 12 13 1 23 13 26 1 24 13 27 1 25 13 28 1 26 14 15 1 27 14 16 1 28 14 17 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS1 R=i-Pr 27 27 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0498 0.1318 0.0268 C.2 1 RES1 0.0000 2 C 0.0403 0.0584 1.4178 C.2 1 RES1 0.0000 3 N 1.1671 0.0130 2.1225 N.2 1 RES1 0.0000 4 C 2.2986 0.0479 1.4241 C.2 1 RES1 0.0000 5 C 2.3109 0.1107 0.0300 C.2 1 RES1 0.0000 6 N 1.1815 0.1548 -0.6722 N.2 1 RES1 0.0000 7 C 3.6301 0.0042 2.1484 C.3 1 RES1 0.0000 8 O 4.6979 0.2501 1.4366 O.2 1 RES1 0.0000 9 O 3.8279 1.2423 3.1129 O.3 1 RES1 0.0000 10 C 2.8585 2.2797 3.4457 C.3 1 RES1 0.0000 11 C 3.3852 2.9742 4.6868 C.3 1 RES1 0.0000 12 C 3.7397 -1.1841 3.1319 C.3 1 RES1 0.0000 13 F 4.9590 -1.2585 3.6515 F 1 RES1 0.0000 14 F 2.8698 -1.0937 4.1430 F 1 RES1 0.0000 15 F 3.4928 -2.3251 2.4775 F 1 RES1 0.0000 16 C 2.6653 3.2200 2.2692 C.3 1 RES1 0.0000 17 H 3.2550 0.1278 -0.5006 H 1 RES1 0.0000 18 H -0.8789 0.1701 -0.5327 H 1 RES1 0.0000 19 H -0.8924 0.0336 1.9708 H 1 RES1 0.0000 20 H 4.6513 1.2973 2.3349 H 1 RES1 0.0000 21 H 1.9402 1.7353 3.6706 H 1 RES1 0.0000 22 H 2.6715 3.7327 5.0144 H 1 RES1 0.0000 23 H 3.5319 2.2557 5.4930 H 1 RES1 0.0000 24 H 4.3372 3.4661 4.4741 H 1 RES1 0.0000 25 H 1.9443 3.9944 2.5377 H 1 RES1 0.0000 26 H 3.6100 3.7078 2.0145 H 1 RES1 0.0000 27 H 2.2938 2.6976 1.3865 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 18 1 4 2 3 1 5 2 19 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 17 1 11 7 8 1 12 7 9 1 13 7 12 1 14 9 10 1 15 9 20 1 16 10 11 1 17 10 16 1 18 10 21 1 19 11 22 1 20 11 23 1 21 11 24 1 22 12 13 1 23 12 14 1 24 12 15 1 25 16 25 1 26 16 26 1 27 16 27 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS2 R=H 21 21 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0047 -0.0585 0.0092 C.2 1 RES1 0.0000 2 N 0.0249 -0.0959 1.3392 N.2 1 RES1 0.0000 3 C 1.2232 -0.0431 1.9140 C.2 1 RES1 0.0000 4 C 2.3984 0.0489 1.1718 C.2 1 RES1 0.0000 5 N 2.3805 0.0834 -0.1572 N.2 1 RES1 0.0000 6 C 1.1818 0.0284 -0.7296 C.2 1 RES1 0.0000 7 C 1.1062 0.0609 -2.2449 C.3 1 RES1 0.0000 8 O 2.2200 1.1484 -2.6479 O.3 1 RES1 0.0000 9 C 1.7085 -1.2258 -2.8795 C.3 1 RES1 0.0000 10 F 2.9937 -1.4336 -2.5537 F 1 RES1 0.0000 11 O -0.0063 0.4068 -2.7695 O.2 1 RES1 0.0000 12 F 1.0129 -2.2935 -2.5001 F 1 RES1 0.0000 13 F 1.6566 -1.1491 -4.2192 F 1 RES1 0.0000 14 O 1.0396 1.6579 -4.6138 O.3 1 RES1 0.0000 15 H -0.9520 -0.0896 -0.4982 H 1 RES1 0.0000 16 H 1.2544 -0.0708 2.9980 H 1 RES1 0.0000 17 H 3.3662 0.0984 1.6584 H 1 RES1 0.0000 18 H 1.8965 1.4740 -3.7092 H 1 RES1 0.0000 19 H 0.3444 1.1420 -4.0326 H 1 RES1 0.0000 20 H 1.1931 1.1480 -5.4156 H 1 RES1 0.0000 21 H 3.1202 0.9016 -2.3961 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 15 1 4 2 3 1 5 3 4 1 6 3 16 1 7 4 5 1 8 4 17 1 9 5 6 1 10 6 7 1 11 7 8 1 12 7 9 1 13 7 11 1 14 8 18 1 15 8 21 1 16 9 10 1 17 9 12 1 18 9 13 1 19 14 18 1 20 14 19 1 21 14 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS2 R=Bu 33 33 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0063 -0.3167 -0.0495 N.2 1 RES1 0.0000 2 C -0.0489 -0.1439 1.2687 C.2 1 RES1 0.0000 3 C 1.0970 0.1080 2.0176 C.2 1 RES1 0.0000 4 N 2.2981 0.1839 1.4517 N.2 1 RES1 0.0000 5 C 2.3416 0.0156 0.1340 C.2 1 RES1 0.0000 6 C 1.1934 -0.2345 -0.6186 C.2 1 RES1 0.0000 7 C 3.6767 0.0927 -0.5915 C.3 1 RES1 0.0000 8 C 4.6382 -1.0597 -0.1908 C.3 1 RES1 0.0000 9 F 4.1943 -2.2065 -0.6969 F 1 RES1 0.0000 10 O 3.5858 0.2028 -1.8781 O.2 1 RES1 0.0000 11 O 4.3895 1.3982 -0.0583 O.3 1 RES1 0.0000 12 C 5.0932 1.5387 1.2023 C.3 1 RES1 0.0000 13 C 5.3141 3.0181 1.4484 C.3 1 RES1 0.0000 14 C 6.0761 3.2564 2.7514 C.3 1 RES1 0.0000 15 C 6.2961 4.7424 3.0231 C.3 1 RES1 0.0000 16 F 5.8625 -0.8270 -0.7009 F 1 RES1 0.0000 17 F 4.7886 -1.2344 1.1272 F 1 RES1 0.0000 18 O 5.3719 1.7815 -2.1842 O.3 1 RES1 0.0000 19 H 1.2695 -0.3622 -1.6910 H 1 RES1 0.0000 20 H -1.0209 -0.2070 1.7464 H 1 RES1 0.0000 21 H 1.0437 0.2486 3.0918 H 1 RES1 0.0000 22 H 4.4693 1.0898 1.9715 H 1 RES1 0.0000 23 H 6.0419 0.9965 1.1407 H 1 RES1 0.0000 24 H 5.0044 1.7269 -0.9812 H 1 RES1 0.0000 25 H 4.6212 1.0276 -2.3352 H 1 RES1 0.0000 26 H 6.2355 1.3911 -2.3493 H 1 RES1 0.0000 27 H 5.8698 3.4532 0.6099 H 1 RES1 0.0000 28 H 4.3417 3.5183 1.4820 H 1 RES1 0.0000 29 H 5.5215 2.8071 3.5815 H 1 RES1 0.0000 30 H 7.0420 2.7424 2.7084 H 1 RES1 0.0000 31 H 6.8408 4.8994 3.9554 H 1 RES1 0.0000 32 H 6.8698 5.2050 2.2162 H 1 RES1 0.0000 33 H 5.3418 5.2693 3.0978 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 20 1 5 3 4 1 6 3 21 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 19 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 16 1 16 8 17 1 17 11 12 1 18 11 24 1 19 12 13 1 20 12 22 1 21 12 23 1 22 13 14 1 23 13 27 1 24 13 28 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 18 24 1 32 18 25 1 33 18 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS2 R=Bn 34 35 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0746 0.1453 -0.0456 N.2 1 RES1 0.0000 2 C 0.0485 0.0840 1.2744 C.2 1 RES1 0.0000 3 C 1.2929 -0.0229 1.9026 C.2 1 RES1 0.0000 4 N 2.4225 -0.0397 1.2044 N.2 1 RES1 0.0000 5 C 2.2989 0.0381 -0.1199 C.2 1 RES1 0.0000 6 C 1.0586 0.1190 -0.7435 C.2 1 RES1 0.0000 7 C -1.2000 0.1188 2.1404 C.3 1 RES1 0.0000 8 O -0.9941 -0.0326 3.4039 O.2 1 RES1 0.0000 9 O -1.9454 1.5469 1.9017 O.3 1 RES1 0.0000 10 C -1.3464 2.6384 1.1823 C.3 1 RES1 0.0000 11 C 0.0316 3.0008 1.6788 C.2 1 RES1 0.0000 12 C 1.0507 3.2485 0.7617 C.2 1 RES1 0.0000 13 C 2.3347 3.5540 1.2013 C.2 1 RES1 0.0000 14 C 2.6072 3.6070 2.5632 C.2 1 RES1 0.0000 15 C 1.5885 3.3732 3.4834 C.2 1 RES1 0.0000 16 C 0.3039 3.0769 3.0452 C.2 1 RES1 0.0000 17 C -2.3420 -0.7857 1.6012 C.3 1 RES1 0.0000 18 F -1.9281 -2.0546 1.5764 F 1 RES1 0.0000 19 F -3.3914 -0.7143 2.4392 F 1 RES1 0.0000 20 F -2.7864 -0.4730 0.3879 F 1 RES1 0.0000 21 O -2.5727 1.5918 4.1808 O.3 1 RES1 0.0000 22 H 1.3479 -0.0863 2.9821 H 1 RES1 0.0000 23 H 3.2135 0.0291 -0.7037 H 1 RES1 0.0000 24 H 0.9766 0.1644 -1.8244 H 1 RES1 0.0000 25 H -1.3219 2.3591 0.1290 H 1 RES1 0.0000 26 H -2.0437 3.4712 1.3060 H 1 RES1 0.0000 27 H -2.3750 1.7575 2.9558 H 1 RES1 0.0000 28 H -1.9020 0.7442 4.0883 H 1 RES1 0.0000 29 H -3.4584 1.2768 4.3862 H 1 RES1 0.0000 30 H 0.8429 3.1796 -0.3016 H 1 RES1 0.0000 31 H 3.1247 3.7303 0.4809 H 1 RES1 0.0000 32 H 3.6107 3.8253 2.9082 H 1 RES1 0.0000 33 H 1.7969 3.4148 4.5458 H 1 RES1 0.0000 34 H -0.4791 2.8782 3.7693 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 22 1 7 4 5 1 8 5 6 1 9 5 23 1 10 6 24 1 11 7 8 1 12 7 9 1 13 7 17 1 14 9 10 1 15 9 27 1 16 10 11 1 17 10 25 1 18 10 26 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 30 1 23 13 14 1 24 13 31 1 25 14 15 1 26 14 32 1 27 15 16 1 28 15 33 1 29 16 34 1 30 17 18 1 31 17 19 1 32 17 20 1 33 21 27 1 34 21 28 1 35 21 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS2 R=2-ME 31 31 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0185 -0.0962 -0.0296 C.2 1 RES1 0.0000 2 C -0.0002 0.0870 1.3500 C.2 1 RES1 0.0000 3 N 1.1215 0.1559 2.0614 N.2 1 RES1 0.0000 4 C 2.2587 0.0477 1.3816 C.2 1 RES1 0.0000 5 C 2.2788 -0.1334 -0.0020 C.2 1 RES1 0.0000 6 N 1.1555 -0.2072 -0.7111 N.2 1 RES1 0.0000 7 C 3.5902 0.1178 2.1163 C.3 1 RES1 0.0000 8 O 4.6166 0.3165 1.3690 O.2 1 RES1 0.0000 9 O 3.4559 1.3739 3.1040 O.3 1 RES1 0.0000 10 C 2.7929 1.3785 4.3829 C.3 1 RES1 0.0000 11 C 2.8328 2.7968 4.8917 C.3 1 RES1 0.0000 12 O 4.1859 3.1319 5.0935 O.3 1 RES1 0.0000 13 C 4.3715 4.4926 5.4103 C.3 1 RES1 0.0000 14 C 3.8040 -1.0857 3.0744 C.3 1 RES1 0.0000 15 F 4.8713 -0.8625 3.8603 F 1 RES1 0.0000 16 F 2.7676 -1.3530 3.8801 F 1 RES1 0.0000 17 F 4.0420 -2.1830 2.3597 F 1 RES1 0.0000 18 O 5.7190 1.9844 2.7420 O.3 1 RES1 0.0000 19 H 3.2264 -0.2122 -0.5199 H 1 RES1 0.0000 20 H -0.9062 -0.1535 -0.5941 H 1 RES1 0.0000 21 H -0.9372 0.1782 1.8888 H 1 RES1 0.0000 22 H 1.7732 1.0289 4.2359 H 1 RES1 0.0000 23 H 3.3222 0.7220 5.0775 H 1 RES1 0.0000 24 H 4.5463 1.8204 3.1094 H 1 RES1 0.0000 25 H 5.4389 4.6514 5.5532 H 1 RES1 0.0000 26 H 4.0172 5.1360 4.5966 H 1 RES1 0.0000 27 H 3.8411 4.7572 6.3330 H 1 RES1 0.0000 28 H 2.3753 3.4722 4.1568 H 1 RES1 0.0000 29 H 2.2692 2.8644 5.8324 H 1 RES1 0.0000 30 H 5.5588 1.2254 2.0426 H 1 RES1 0.0000 31 H 6.3398 1.6901 3.4157 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 19 1 11 7 8 1 12 7 9 1 13 7 14 1 14 9 10 1 15 9 24 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 11 28 1 21 11 29 1 22 12 13 1 23 13 25 1 24 13 26 1 25 13 27 1 26 14 15 1 27 14 16 1 28 14 17 1 29 18 24 1 30 18 30 1 31 18 31 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS2 R=i-Pr 30 30 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0150 0.0290 -0.0126 C.2 1 RES1 0.0000 2 C -0.0042 0.1737 1.3762 C.2 1 RES1 0.0000 3 N 1.1351 0.2387 2.0584 N.2 1 RES1 0.0000 4 C 2.2573 0.1399 1.3484 C.2 1 RES1 0.0000 5 C 2.2446 -0.0245 -0.0329 C.2 1 RES1 0.0000 6 N 1.1052 -0.0752 -0.7193 N.2 1 RES1 0.0000 7 C -1.3575 0.0052 -0.7250 C.3 1 RES1 0.0000 8 O -2.3820 -0.1390 0.0397 O.2 1 RES1 0.0000 9 O -1.5011 1.4341 -1.4283 O.3 1 RES1 0.0000 10 C -0.5043 2.1764 -2.1774 C.3 1 RES1 0.0000 11 C -1.1650 2.6764 -3.4493 C.3 1 RES1 0.0000 12 C -1.4010 -0.9420 -1.9572 C.3 1 RES1 0.0000 13 F -2.6423 -0.9316 -2.4745 F 1 RES1 0.0000 14 F -0.5742 -0.6158 -2.9572 F 1 RES1 0.0000 15 F -1.1228 -2.1898 -1.5850 F 1 RES1 0.0000 16 C 0.0329 3.2866 -1.2929 C.3 1 RES1 0.0000 17 O -3.8350 1.4266 -1.1132 O.3 1 RES1 0.0000 18 H -0.9395 0.2325 1.9184 H 1 RES1 0.0000 19 H 3.1942 0.1889 1.8932 H 1 RES1 0.0000 20 H 3.1673 -0.1165 -0.5954 H 1 RES1 0.0000 21 H -2.6414 1.6307 -1.4499 H 1 RES1 0.0000 22 H -3.4575 0.6377 -0.5087 H 1 RES1 0.0000 23 H -4.3684 1.0367 -1.8130 H 1 RES1 0.0000 24 H 0.2886 1.4701 -2.4199 H 1 RES1 0.0000 25 H 0.8002 3.8512 -1.8272 H 1 RES1 0.0000 26 H -0.7702 3.9707 -1.0090 H 1 RES1 0.0000 27 H 0.4758 2.8733 -0.3845 H 1 RES1 0.0000 28 H -0.4425 3.2311 -4.0508 H 1 RES1 0.0000 29 H -1.5378 1.8379 -4.0400 H 1 RES1 0.0000 30 H -1.9957 3.3473 -3.2121 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 18 1 6 3 4 1 7 4 5 1 8 4 19 1 9 5 6 1 10 5 20 1 11 7 8 1 12 7 9 1 13 7 12 1 14 9 10 1 15 9 21 1 16 10 11 1 17 10 16 1 18 10 24 1 19 11 28 1 20 11 29 1 21 11 30 1 22 12 13 1 23 12 14 1 24 12 15 1 25 16 25 1 26 16 26 1 27 16 27 1 28 17 21 1 29 17 22 1 30 17 23 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=R2=Bu 45 45 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 -0.0000 C.2 1 RES1 0.0000 2 N 0.0000 0.0001 1.3305 N.2 1 RES1 0.0000 3 C 1.1924 0.0000 1.9207 C.2 1 RES1 0.0000 4 C 2.3770 -0.0012 1.1902 C.2 1 RES1 0.0000 5 N 2.3786 -0.0059 -0.1398 N.2 1 RES1 0.0000 6 C 1.1885 -0.0019 -0.7315 C.2 1 RES1 0.0000 7 C 1.0982 -0.0029 -2.2518 C.3 1 RES1 0.0000 8 O 2.1817 1.0591 -2.7365 O.3 1 RES1 0.0000 9 C 3.6026 0.8319 -2.8926 C.3 1 RES1 0.0000 10 C 4.2596 2.1740 -3.1523 C.3 1 RES1 0.0000 11 C 5.7704 2.0321 -3.3320 C.3 1 RES1 0.0000 12 C 6.4467 3.3760 -3.5902 C.3 1 RES1 0.0000 13 C 1.5767 -1.3458 -2.8666 C.3 1 RES1 0.0000 14 F 2.7560 -1.7808 -2.3992 F 1 RES1 0.0000 15 O -0.0426 0.3589 -2.7305 O.2 1 RES1 0.0000 16 F 0.6767 -2.2931 -2.6060 F 1 RES1 0.0000 17 F 1.6910 -1.2322 -4.1959 F 1 RES1 0.0000 18 O 0.7781 1.8377 -4.4827 O.3 1 RES1 0.0000 19 C 0.2775 3.1663 -4.2669 C.3 1 RES1 0.0000 20 C -1.1230 3.3061 -4.8308 C.3 1 RES1 0.0000 21 C -1.6786 4.7156 -4.6378 C.3 1 RES1 0.0000 22 C -3.0895 4.8602 -5.2028 C.3 1 RES1 0.0000 23 H -0.9505 0.0053 -0.5187 H 1 RES1 0.0000 24 H 1.2093 0.0010 3.0054 H 1 RES1 0.0000 25 H 3.3406 0.0003 1.6884 H 1 RES1 0.0000 26 H 3.9616 0.3799 -1.9703 H 1 RES1 0.0000 27 H 3.7656 0.1433 -3.7264 H 1 RES1 0.0000 28 H 1.6601 1.5394 -3.6676 H 1 RES1 0.0000 29 H 0.1774 1.1700 -3.9547 H 1 RES1 0.0000 30 H 3.8245 2.6269 -4.0513 H 1 RES1 0.0000 31 H 4.0416 2.8426 -2.3137 H 1 RES1 0.0000 32 H 6.1974 1.5693 -2.4365 H 1 RES1 0.0000 33 H 5.9753 1.3497 -4.1632 H 1 RES1 0.0000 34 H 7.5249 3.2616 -3.7140 H 1 RES1 0.0000 35 H 6.0525 3.8424 -4.4965 H 1 RES1 0.0000 36 H 6.2749 4.0641 -2.7588 H 1 RES1 0.0000 37 H -1.1034 3.0502 -5.8948 H 1 RES1 0.0000 38 H -1.7758 2.5785 -4.3356 H 1 RES1 0.0000 39 H -1.6827 4.9614 -3.5707 H 1 RES1 0.0000 40 H -1.0125 5.4382 -5.1216 H 1 RES1 0.0000 41 H -3.4750 5.8709 -5.0587 H 1 RES1 0.0000 42 H -3.1031 4.6439 -6.2738 H 1 RES1 0.0000 43 H -3.7760 4.1649 -4.7138 H 1 RES1 0.0000 44 H 0.2838 3.3791 -3.1913 H 1 RES1 0.0000 45 H 0.9706 3.8492 -4.7628 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 23 1 4 2 3 1 5 3 4 1 6 3 24 1 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 7 8 1 12 7 13 1 13 7 15 1 14 8 9 1 15 8 28 1 16 9 10 1 17 9 26 1 18 9 27 1 19 10 11 1 20 10 30 1 21 10 31 1 22 11 12 1 23 11 32 1 24 11 33 1 25 12 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 16 1 30 13 17 1 31 18 19 1 32 18 28 1 33 18 29 1 34 19 20 1 35 19 44 1 36 19 45 1 37 20 21 1 38 20 37 1 39 20 38 1 40 21 22 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=R2=Bn 47 49 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0006 0.0015 0.0006 C.2 1 RES1 0.0000 2 C 0.0004 0.0019 1.3929 C.2 1 RES1 0.0000 3 C 1.2149 0.0023 2.0824 C.2 1 RES1 0.0000 4 C 2.4137 -0.0009 1.3803 C.2 1 RES1 0.0000 5 C 2.4084 0.0047 -0.0125 C.2 1 RES1 0.0000 6 C 1.2016 0.0071 -0.7025 C.2 1 RES1 0.0000 7 C -1.2902 -0.0137 2.1635 C.3 1 RES1 0.0000 8 O -1.4852 -1.2947 2.8048 O.3 1 RES1 0.0000 9 O -2.3373 -1.1856 5.0003 O.3 1 RES1 0.0000 10 C -3.5458 -1.7173 5.5519 C.3 1 RES1 0.0000 11 C -3.6209 -3.2241 5.4734 C.2 1 RES1 0.0000 12 C -4.1318 -3.9487 6.5475 C.2 1 RES1 0.0000 13 C -4.1922 -5.3383 6.4962 C.2 1 RES1 0.0000 14 C -3.7335 -6.0129 5.3713 C.2 1 RES1 0.0000 15 C -3.2299 -5.2928 4.2911 C.2 1 RES1 0.0000 16 C -3.1780 -3.9054 4.3383 C.2 1 RES1 0.0000 17 C -0.8524 -1.4472 5.6628 C.3 1 RES1 0.0000 18 C -0.6331 -0.0167 6.2264 C.3 1 RES1 0.0000 19 F -1.6592 0.4771 6.9193 F 1 RES1 0.0000 20 C -1.0219 -2.5002 6.7480 C.2 1 RES1 0.0000 21 N -1.5665 -2.1575 7.9083 N.2 1 RES1 0.0000 22 C -1.6897 -3.1279 8.8118 C.2 1 RES1 0.0000 23 C -1.2839 -4.4300 8.5441 C.2 1 RES1 0.0000 24 N -0.7235 -4.7735 7.3844 N.2 1 RES1 0.0000 25 C -0.5826 -3.8025 6.4903 C.2 1 RES1 0.0000 26 O -0.0456 -1.7522 4.7151 O.2 1 RES1 0.0000 27 F 0.4454 -0.0011 7.0138 F 1 RES1 0.0000 28 F -0.4027 0.8301 5.2091 F 1 RES1 0.0000 29 H -0.1178 -4.0369 5.5406 H 1 RES1 0.0000 30 H -1.4072 -5.2130 9.2851 H 1 RES1 0.0000 31 H -2.1244 -2.8617 9.7695 H 1 RES1 0.0000 32 H -3.6188 -1.3753 6.5856 H 1 RES1 0.0000 33 H -4.3563 -1.2552 4.9813 H 1 RES1 0.0000 34 H -2.1247 -1.2231 3.8308 H 1 RES1 0.0000 35 H -0.6567 -1.5283 3.3997 H 1 RES1 0.0000 36 H -4.4657 -3.4235 7.4368 H 1 RES1 0.0000 37 H -4.5800 -5.8930 7.3427 H 1 RES1 0.0000 38 H -3.7619 -7.0953 5.3369 H 1 RES1 0.0000 39 H -2.8695 -5.8141 3.4123 H 1 RES1 0.0000 40 H -2.7672 -3.3564 3.4972 H 1 RES1 0.0000 41 H -2.1433 0.1356 1.5024 H 1 RES1 0.0000 42 H -1.2899 0.7611 2.9353 H 1 RES1 0.0000 43 H 1.2141 -0.0066 3.1685 H 1 RES1 0.0000 44 H 3.3532 -0.0036 1.9198 H 1 RES1 0.0000 45 H 3.3448 0.0071 -0.5578 H 1 RES1 0.0000 46 H 1.1940 0.0102 -1.7859 H 1 RES1 0.0000 47 H -0.9422 -0.0027 -0.5363 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 47 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 43 1 8 4 5 1 9 4 44 1 10 5 6 1 11 5 45 1 12 6 46 1 13 7 8 1 14 7 41 1 15 7 42 1 16 8 34 1 17 8 35 1 18 9 10 1 19 9 17 1 20 9 34 1 21 10 11 1 22 10 32 1 23 10 33 1 24 11 12 1 25 11 16 1 26 12 13 1 27 12 36 1 28 13 14 1 29 13 37 1 30 14 15 1 31 14 38 1 32 15 16 1 33 15 39 1 34 16 40 1 35 17 18 1 36 17 20 1 37 17 26 1 38 18 19 1 39 18 27 1 40 18 28 1 41 20 21 1 42 20 25 1 43 21 22 1 44 22 23 1 45 22 31 1 46 23 24 1 47 23 30 1 48 24 25 1 49 25 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=R2=2-ME 41 41 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0616 -0.0894 -0.1152 C.2 1 RES1 0.0000 2 N -0.1035 -0.1123 1.2143 N.2 1 RES1 0.0000 3 C 1.0651 -0.0132 1.8429 C.2 1 RES1 0.0000 4 C 2.2665 0.1069 1.1516 C.2 1 RES1 0.0000 5 N 2.3107 0.1253 -0.1780 N.2 1 RES1 0.0000 6 C 1.1442 0.0298 -0.8086 C.2 1 RES1 0.0000 7 C 1.0943 0.0486 -2.3324 C.3 1 RES1 0.0000 8 O 2.0778 1.2571 -2.7515 O.3 1 RES1 0.0000 9 C 3.5075 1.1991 -2.8508 C.3 1 RES1 0.0000 10 C 3.9882 2.6061 -3.1019 C.3 1 RES1 0.0000 11 O 3.4548 3.0269 -4.3388 O.3 1 RES1 0.0000 12 C 3.6988 4.3895 -4.6014 C.3 1 RES1 0.0000 13 C 1.7688 -1.2028 -2.9584 C.3 1 RES1 0.0000 14 F 2.9789 -1.4971 -2.4591 F 1 RES1 0.0000 15 O -0.0533 0.2829 -2.8429 O.2 1 RES1 0.0000 16 F 0.9943 -2.2685 -2.7629 F 1 RES1 0.0000 17 F 1.9198 -1.0384 -4.2831 F 1 RES1 0.0000 18 O 0.6257 2.0002 -4.4710 O.3 1 RES1 0.0000 19 C 0.9382 1.7145 -5.8395 C.3 1 RES1 0.0000 20 C -0.2733 1.9906 -6.6934 C.3 1 RES1 0.0000 21 O -1.2713 1.0800 -6.3120 O.3 1 RES1 0.0000 22 C -2.5015 1.3133 -6.9537 C.3 1 RES1 0.0000 23 H -0.9909 -0.1603 -0.6664 H 1 RES1 0.0000 24 H 1.0483 -0.0293 2.9277 H 1 RES1 0.0000 25 H 3.2097 0.1886 1.6815 H 1 RES1 0.0000 26 H 3.9037 0.8087 -1.9151 H 1 RES1 0.0000 27 H 3.7992 0.5505 -3.6817 H 1 RES1 0.0000 28 H 1.5013 1.7592 -3.6912 H 1 RES1 0.0000 29 H 3.2593 4.6207 -5.5710 H 1 RES1 0.0000 30 H 3.2373 5.0251 -3.8369 H 1 RES1 0.0000 31 H 4.7749 4.5974 -4.6372 H 1 RES1 0.0000 32 H 3.6432 3.2666 -2.2957 H 1 RES1 0.0000 33 H 5.0864 2.6232 -3.1289 H 1 RES1 0.0000 34 H 0.0292 1.2830 -4.0517 H 1 RES1 0.0000 35 H 1.7732 2.3593 -6.1113 H 1 RES1 0.0000 36 H 1.2370 0.6675 -5.9352 H 1 RES1 0.0000 37 H -0.0134 1.8671 -7.7549 H 1 RES1 0.0000 38 H -0.6127 3.0239 -6.5343 H 1 RES1 0.0000 39 H -3.2018 0.5612 -6.5950 H 1 RES1 0.0000 40 H -2.8884 2.3110 -6.7130 H 1 RES1 0.0000 41 H -2.4021 1.2239 -8.0429 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 23 1 4 2 3 1 5 3 4 1 6 3 24 1 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 7 8 1 12 7 13 1 13 7 15 1 14 8 9 1 15 8 28 1 16 9 10 1 17 9 26 1 18 9 27 1 19 10 11 1 20 10 32 1 21 10 33 1 22 11 12 1 23 12 29 1 24 12 30 1 25 12 31 1 26 13 14 1 27 13 16 1 28 13 17 1 29 18 19 1 30 18 28 1 31 18 34 1 32 19 20 1 33 19 35 1 34 19 36 1 35 20 21 1 36 20 37 1 37 20 38 1 38 21 22 1 39 22 39 1 40 22 40 1 41 22 41 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=R2=i-Pr 39 39 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0008 -0.0295 0.0147 C.2 1 RES1 0.0000 2 N 0.0177 -0.0303 1.3454 N.2 1 RES1 0.0000 3 C 1.2145 0.0035 1.9223 C.2 1 RES1 0.0000 4 C 2.3922 0.0164 1.1712 C.2 1 RES1 0.0000 5 N 2.3730 0.0376 -0.1582 N.2 1 RES1 0.0000 6 C 1.1717 0.0179 -0.7324 C.2 1 RES1 0.0000 7 C 1.3272 0.0284 3.4447 C.3 1 RES1 0.0000 8 O 0.9048 1.5104 3.9189 O.3 1 RES1 0.0000 9 C -0.0501 2.3800 3.2618 C.3 1 RES1 0.0000 10 C 0.6583 3.2609 2.2450 C.3 1 RES1 0.0000 11 C 0.2185 -0.7993 4.1485 C.3 1 RES1 0.0000 12 F -1.0182 -0.3093 3.9858 F 1 RES1 0.0000 13 O 2.5012 -0.2108 3.9093 O.2 1 RES1 0.0000 14 F 0.2245 -2.0515 3.6816 F 1 RES1 0.0000 15 F 0.4447 -0.8503 5.4624 F 1 RES1 0.0000 16 C -0.7330 3.1747 4.3613 C.3 1 RES1 0.0000 17 O 3.0702 2.0265 4.7074 O.3 1 RES1 0.0000 18 C 3.2966 2.1867 6.1285 C.3 1 RES1 0.0000 19 C 4.7139 1.7384 6.4330 C.3 1 RES1 0.0000 20 C 2.2536 1.4162 6.9237 C.3 1 RES1 0.0000 21 H 3.3520 0.0055 1.6722 H 1 RES1 0.0000 22 H 1.1400 0.0336 -1.8167 H 1 RES1 0.0000 23 H -0.9716 -0.0662 -0.4678 H 1 RES1 0.0000 24 H -0.7729 1.7300 2.7698 H 1 RES1 0.0000 25 H 1.9086 1.9770 4.3503 H 1 RES1 0.0000 26 H 3.1355 1.0252 4.4341 H 1 RES1 0.0000 27 H -1.4915 3.8340 3.9343 H 1 RES1 0.0000 28 H -1.2118 2.4994 5.0715 H 1 RES1 0.0000 29 H -0.0044 3.7927 4.8947 H 1 RES1 0.0000 30 H -0.0627 3.9277 1.7675 H 1 RES1 0.0000 31 H 1.4199 3.8735 2.7357 H 1 RES1 0.0000 32 H 1.1415 2.6654 1.4682 H 1 RES1 0.0000 33 H 3.1974 3.2596 6.3097 H 1 RES1 0.0000 34 H 2.4183 1.5670 7.9924 H 1 RES1 0.0000 35 H 1.2423 1.7474 6.6778 H 1 RES1 0.0000 36 H 2.3207 0.3490 6.7000 H 1 RES1 0.0000 37 H 4.9439 1.9045 7.4870 H 1 RES1 0.0000 38 H 4.8200 0.6705 6.2229 H 1 RES1 0.0000 39 H 5.4324 2.2894 5.8249 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 23 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 22 1 11 7 8 1 12 7 11 1 13 7 13 1 14 8 9 1 15 8 25 1 16 9 10 1 17 9 16 1 18 9 24 1 19 10 30 1 20 10 31 1 21 10 32 1 22 11 12 1 23 11 14 1 24 11 15 1 25 16 27 1 26 16 28 1 27 16 29 1 28 17 18 1 29 17 25 1 30 17 26 1 31 18 19 1 32 18 20 1 33 18 33 1 34 19 37 1 35 19 38 1 36 19 39 1 37 20 34 1 38 20 35 1 39 20 36 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=Bu R2=Bn 46 47 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0004 0.2605 0.0370 C.2 1 RES1 0.0000 2 C -0.3368 -0.2073 1.3041 C.2 1 RES1 0.0000 3 C 0.6754 -0.5487 2.2039 C.2 1 RES1 0.0000 4 C 2.0082 -0.4236 1.8330 C.2 1 RES1 0.0000 5 C 2.3402 0.0511 0.5664 C.2 1 RES1 0.0000 6 C 1.3359 0.3942 -0.3313 C.2 1 RES1 0.0000 7 C -1.7761 -0.3613 1.7129 C.3 1 RES1 0.0000 8 O -2.1314 -1.7517 1.8489 O.3 1 RES1 0.0000 9 O -3.4361 -2.3095 3.7490 O.3 1 RES1 0.0000 10 C -4.5803 -1.5677 4.2306 C.3 1 RES1 0.0000 11 C -5.6081 -1.5204 3.1162 C.3 1 RES1 0.0000 12 C -6.8552 -0.7456 3.5398 C.3 1 RES1 0.0000 13 C -7.9029 -0.6940 2.4309 C.3 1 RES1 0.0000 14 C -2.1835 -2.7804 4.5974 C.3 1 RES1 0.0000 15 C -1.9585 -1.6442 5.6321 C.3 1 RES1 0.0000 16 F -0.8604 -1.9050 6.3393 F 1 RES1 0.0000 17 C -2.6236 -4.0777 5.2657 C.2 1 RES1 0.0000 18 N -3.8185 -4.1486 5.8437 N.2 1 RES1 0.0000 19 C -4.1354 -5.3132 6.4021 C.2 1 RES1 0.0000 20 C -3.2586 -6.3943 6.3877 C.2 1 RES1 0.0000 21 N -2.0610 -6.3237 5.8131 N.2 1 RES1 0.0000 22 C -1.7443 -5.1608 5.2491 C.2 1 RES1 0.0000 23 O -1.1790 -2.8880 3.7962 O.2 1 RES1 0.0000 24 F -1.7715 -0.4713 5.0008 F 1 RES1 0.0000 25 F -2.9608 -1.4683 6.5021 F 1 RES1 0.0000 26 H -0.7815 -5.0640 4.7633 H 1 RES1 0.0000 27 H -3.5324 -7.3365 6.8506 H 1 RES1 0.0000 28 H -5.1093 -5.3901 6.8737 H 1 RES1 0.0000 29 H -4.9593 -2.0914 5.1062 H 1 RES1 0.0000 30 H -4.2617 -0.5611 4.5180 H 1 RES1 0.0000 31 H -2.9684 -1.9519 2.7345 H 1 RES1 0.0000 32 H -1.4602 -2.2345 2.4748 H 1 RES1 0.0000 33 H -5.1681 -1.0514 2.2278 H 1 RES1 0.0000 34 H -5.8758 -2.5442 2.8385 H 1 RES1 0.0000 35 H -7.2839 -1.2134 4.4319 H 1 RES1 0.0000 36 H -6.5718 0.2720 3.8280 H 1 RES1 0.0000 37 H -8.7885 -0.1399 2.7463 H 1 RES1 0.0000 38 H -7.5020 -0.2070 1.5384 H 1 RES1 0.0000 39 H -8.2190 -1.7008 2.1475 H 1 RES1 0.0000 40 H -2.4420 0.0576 0.9584 H 1 RES1 0.0000 41 H -1.9554 0.1406 2.6692 H 1 RES1 0.0000 42 H 0.4137 -0.9265 3.1881 H 1 RES1 0.0000 43 H 2.7891 -0.6938 2.5337 H 1 RES1 0.0000 44 H 3.3806 0.1516 0.2807 H 1 RES1 0.0000 45 H 1.5902 0.7610 -1.3186 H 1 RES1 0.0000 46 H -0.7843 0.5203 -0.6659 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 46 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 42 1 8 4 5 1 9 4 43 1 10 5 6 1 11 5 44 1 12 6 45 1 13 7 8 1 14 7 40 1 15 7 41 1 16 8 31 1 17 8 32 1 18 9 10 1 19 9 14 1 20 9 31 1 21 10 11 1 22 10 29 1 23 10 30 1 24 11 12 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 35 1 29 12 36 1 30 13 37 1 31 13 38 1 32 13 39 1 33 14 15 1 34 14 17 1 35 14 23 1 36 15 16 1 37 15 24 1 38 15 25 1 39 17 18 1 40 17 22 1 41 18 19 1 42 19 20 1 43 19 28 1 44 20 21 1 45 20 27 1 46 21 22 1 47 22 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=Bn R2=Bu 46 47 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0006 0.0011 0.0016 C.2 1 RES1 0.0000 2 C -0.0003 0.0017 1.4002 C.2 1 RES1 0.0000 3 N 1.1240 0.0023 2.1045 N.2 1 RES1 0.0000 4 C 2.2574 -0.0172 1.4054 C.2 1 RES1 0.0000 5 C 2.2577 -0.0497 0.0159 C.2 1 RES1 0.0000 6 N 1.1295 -0.0344 -0.6939 N.2 1 RES1 0.0000 7 C -1.3369 0.0139 2.1248 C.3 1 RES1 0.0000 8 O -2.3573 0.2813 1.4020 O.2 1 RES1 0.0000 9 O -1.5519 -1.4982 2.7784 O.3 1 RES1 0.0000 10 C -0.5605 -2.5251 2.7191 C.3 1 RES1 0.0000 11 C -0.2452 -2.9637 1.3082 C.2 1 RES1 0.0000 12 C -1.2589 -3.0993 0.3583 C.2 1 RES1 0.0000 13 C -0.9513 -3.4759 -0.9430 C.2 1 RES1 0.0000 14 C 0.3690 -3.7292 -1.3063 C.2 1 RES1 0.0000 15 C 1.3796 -3.6123 -0.3595 C.2 1 RES1 0.0000 16 C 1.0725 -3.2272 0.9421 C.2 1 RES1 0.0000 17 C -1.3056 0.7899 3.4695 C.3 1 RES1 0.0000 18 F -2.5406 0.8024 4.0005 F 1 RES1 0.0000 19 F -0.4887 0.2882 4.3940 F 1 RES1 0.0000 20 F -0.9503 2.0585 3.2477 F 1 RES1 0.0000 21 O -3.8224 -1.5104 2.1561 O.3 1 RES1 0.0000 22 C -4.7440 -1.2207 3.2277 C.3 1 RES1 0.0000 23 C -5.5722 0.0074 2.9039 C.3 1 RES1 0.0000 24 C -6.5260 0.3609 4.0430 C.3 1 RES1 0.0000 25 C -7.3780 1.5853 3.7185 C.3 1 RES1 0.0000 26 H -0.9400 0.0254 -0.5365 H 1 RES1 0.0000 27 H 3.1902 -0.0815 -0.5381 H 1 RES1 0.0000 28 H 3.1860 -0.0088 1.9663 H 1 RES1 0.0000 29 H 0.3352 -2.1552 3.2213 H 1 RES1 0.0000 30 H -0.9617 -3.3567 3.3055 H 1 RES1 0.0000 31 H -2.6943 -1.7243 2.5358 H 1 RES1 0.0000 32 H -3.4581 -0.6271 1.7298 H 1 RES1 0.0000 33 H 1.8650 -3.1108 1.6749 H 1 RES1 0.0000 34 H 2.4098 -3.8020 -0.6375 H 1 RES1 0.0000 35 H 0.6079 -4.0104 -2.3247 H 1 RES1 0.0000 36 H -1.7424 -3.5643 -1.6781 H 1 RES1 0.0000 37 H -2.2886 -2.8850 0.6257 H 1 RES1 0.0000 38 H -4.1730 -1.0647 4.1481 H 1 RES1 0.0000 39 H -5.3724 -2.1050 3.3474 H 1 RES1 0.0000 40 H -4.8943 0.8467 2.7135 H 1 RES1 0.0000 41 H -6.1362 -0.1726 1.9825 H 1 RES1 0.0000 42 H -7.1758 -0.4950 4.2552 H 1 RES1 0.0000 43 H -5.9455 0.5470 4.9525 H 1 RES1 0.0000 44 H -8.0507 1.8318 4.5417 H 1 RES1 0.0000 45 H -6.7465 2.4560 3.5266 H 1 RES1 0.0000 46 H -7.9860 1.4112 2.8273 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 26 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 28 1 9 5 6 1 10 5 27 1 11 7 8 1 12 7 9 1 13 7 17 1 14 9 10 1 15 9 31 1 16 10 11 1 17 10 29 1 18 10 30 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 37 1 23 13 14 1 24 13 36 1 25 14 15 1 26 14 35 1 27 15 16 1 28 15 34 1 29 16 33 1 30 17 18 1 31 17 19 1 32 17 20 1 33 21 22 1 34 21 31 1 35 21 32 1 36 22 23 1 37 22 38 1 38 22 39 1 39 23 24 1 40 23 40 1 41 23 41 1 42 24 25 1 43 24 42 1 44 24 43 1 45 25 44 1 46 25 45 1 47 25 46 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=H R2=Bu 33 33 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0415 -0.3887 0.2689 C.2 1 RES1 0.0000 2 N 0.0910 -0.1598 1.5777 N.2 1 RES1 0.0000 3 C 1.2910 0.1123 2.0812 C.2 1 RES1 0.0000 4 C 2.4374 0.1576 1.2913 C.2 1 RES1 0.0000 5 N 2.3865 -0.0734 -0.0183 N.2 1 RES1 0.0000 6 C 1.1864 -0.3465 -0.5231 C.2 1 RES1 0.0000 7 C 1.4128 0.3782 3.5724 C.3 1 RES1 0.0000 8 O 0.1102 1.3090 3.8767 O.3 1 RES1 0.0000 9 C 1.0650 -0.8829 4.4134 C.3 1 RES1 0.0000 10 F -0.1810 -1.3422 4.2158 F 1 RES1 0.0000 11 O 2.4515 0.9851 3.9793 O.2 1 RES1 0.0000 12 F 1.9111 -1.8708 4.1268 F 1 RES1 0.0000 13 F 1.1749 -0.6121 5.7231 F 1 RES1 0.0000 14 O 1.2113 2.4496 5.6087 O.3 1 RES1 0.0000 15 C 1.1047 2.1049 7.0041 C.3 1 RES1 0.0000 16 C 2.4680 1.7795 7.5820 C.3 1 RES1 0.0000 17 C 2.3780 1.3866 9.0551 C.3 1 RES1 0.0000 18 C 3.7484 1.0702 9.6488 C.3 1 RES1 0.0000 19 H 3.3945 0.3914 1.7417 H 1 RES1 0.0000 20 H 1.1287 -0.5353 -1.5898 H 1 RES1 0.0000 21 H -0.9294 -0.6077 -0.1620 H 1 RES1 0.0000 22 H 0.4136 1.9266 4.8197 H 1 RES1 0.0000 23 H 1.9867 1.9711 5.1622 H 1 RES1 0.0000 24 H 0.6580 2.9674 7.5013 H 1 RES1 0.0000 25 H 0.4310 1.2496 7.1077 H 1 RES1 0.0000 26 H 2.9085 0.9593 7.0044 H 1 RES1 0.0000 27 H 3.1233 2.6491 7.4646 H 1 RES1 0.0000 28 H 1.9092 2.1984 9.6214 H 1 RES1 0.0000 29 H 1.7229 0.5151 9.1561 H 1 RES1 0.0000 30 H 3.6708 0.7878 10.7000 H 1 RES1 0.0000 31 H 4.2219 0.2449 9.1118 H 1 RES1 0.0000 32 H 4.4111 1.9363 9.5807 H 1 RES1 0.0000 33 H -0.7388 0.8688 3.7419 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 21 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 20 1 11 7 8 1 12 7 9 1 13 7 11 1 14 8 22 1 15 8 33 1 16 9 10 1 17 9 12 1 18 9 13 1 19 14 15 1 20 14 22 1 21 14 23 1 22 15 16 1 23 15 24 1 24 15 25 1 25 16 17 1 26 16 26 1 27 16 27 1 28 17 18 1 29 17 28 1 30 17 29 1 31 18 30 1 32 18 31 1 33 18 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=H R2=Bn 34 35 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.1662 0.6502 0.3048 C.2 1 RES1 0.0000 2 C -0.0783 0.1552 1.6079 C.2 1 RES1 0.0000 3 C 1.1456 -0.3018 2.0894 C.2 1 RES1 0.0000 4 C 2.2752 -0.2722 1.2773 C.2 1 RES1 0.0000 5 C 2.1844 0.2233 -0.0186 C.2 1 RES1 0.0000 6 C 0.9638 0.6872 -0.5026 C.2 1 RES1 0.0000 7 C -1.3046 0.1399 2.4763 C.3 1 RES1 0.0000 8 O -1.6526 1.4808 2.9014 O.3 1 RES1 0.0000 9 O -4.0055 1.7603 2.7972 O.3 1 RES1 0.0000 10 C -3.9489 2.5315 1.4118 C.3 1 RES1 0.0000 11 O -2.7467 2.6754 0.9928 O.2 1 RES1 0.0000 12 C -4.7158 3.8276 1.6888 C.2 1 RES1 0.0000 13 C -4.6985 4.8506 0.7386 C.2 1 RES1 0.0000 14 N -5.3295 5.9991 0.9477 N.2 1 RES1 0.0000 15 C -5.9645 6.1293 2.1129 C.2 1 RES1 0.0000 16 C -5.9656 5.1225 3.0696 C.2 1 RES1 0.0000 17 N -5.3415 3.9649 2.8506 N.2 1 RES1 0.0000 18 C -4.7906 1.5609 0.5490 C.3 1 RES1 0.0000 19 F -4.9404 2.0653 -0.6807 F 1 RES1 0.0000 20 F -4.1844 0.3765 0.4359 F 1 RES1 0.0000 21 F -6.0151 1.3520 1.0484 F 1 RES1 0.0000 22 H -4.1540 4.7228 -0.1899 H 1 RES1 0.0000 23 H -6.4815 7.0653 2.2930 H 1 RES1 0.0000 24 H -6.4703 5.2452 4.0207 H 1 RES1 0.0000 25 H -2.8930 1.5817 3.0518 H 1 RES1 0.0000 26 H -1.7224 2.0575 2.0730 H 1 RES1 0.0000 27 H -1.1397 -0.4350 3.3864 H 1 RES1 0.0000 28 H -2.1577 -0.2769 1.9320 H 1 RES1 0.0000 29 H -4.5300 2.3171 3.4073 H 1 RES1 0.0000 30 H -1.1197 1.0184 -0.0636 H 1 RES1 0.0000 31 H 0.8916 1.0747 -1.5117 H 1 RES1 0.0000 32 H 3.0633 0.2483 -0.6519 H 1 RES1 0.0000 33 H 3.2237 -0.6328 1.6570 H 1 RES1 0.0000 34 H 1.2156 -0.6833 3.1027 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 30 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 34 1 8 4 5 1 9 4 33 1 10 5 6 1 11 5 32 1 12 6 31 1 13 7 8 1 14 7 27 1 15 7 28 1 16 8 25 1 17 8 26 1 18 9 10 1 19 9 25 1 20 9 29 1 21 10 11 1 22 10 12 1 23 10 18 1 24 12 13 1 25 12 17 1 26 13 14 1 27 13 22 1 28 14 15 1 29 15 16 1 30 15 23 1 31 16 17 1 32 16 24 1 33 18 19 1 34 18 20 1 35 18 21 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=H R2=2-ME 31 31 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0791 0.0804 0.0299 C.2 1 RES1 0.0000 2 C -0.0549 0.0357 1.4223 C.2 1 RES1 0.0000 3 N 1.0902 -0.0547 2.0939 N.2 1 RES1 0.0000 4 C 2.2010 -0.0980 1.3626 C.2 1 RES1 0.0000 5 C 2.1744 -0.0502 -0.0286 C.2 1 RES1 0.0000 6 N 1.0304 0.0382 -0.7012 N.2 1 RES1 0.0000 7 C -1.4194 0.1808 -0.6808 C.3 1 RES1 0.0000 8 O -2.4097 0.6033 -0.0040 O.2 1 RES1 0.0000 9 O -1.1213 1.2267 -1.8756 O.3 1 RES1 0.0000 10 C -1.7333 -1.1057 -1.4966 C.3 1 RES1 0.0000 11 F -2.9023 -0.9757 -2.1391 F 1 RES1 0.0000 12 F -0.8087 -1.3924 -2.4299 F 1 RES1 0.0000 13 F -1.8235 -2.1560 -0.6830 F 1 RES1 0.0000 14 O -3.3286 2.0117 -1.8404 O.3 1 RES1 0.0000 15 C -4.4204 1.7236 -2.7192 C.3 1 RES1 0.0000 16 C -5.7142 2.0143 -1.9989 C.3 1 RES1 0.0000 17 O -5.7731 1.1346 -0.9080 O.3 1 RES1 0.0000 18 C -6.8559 1.3920 -0.0454 C.3 1 RES1 0.0000 19 H -0.9833 0.0823 1.9787 H 1 RES1 0.0000 20 H 3.1430 -0.1697 1.8960 H 1 RES1 0.0000 21 H 3.0911 -0.0809 -0.6073 H 1 RES1 0.0000 22 H -2.1893 1.6806 -2.1141 H 1 RES1 0.0000 23 H -3.3393 1.4460 -0.9842 H 1 RES1 0.0000 24 H -4.3109 2.3678 -3.5920 H 1 RES1 0.0000 25 H -4.3869 0.6750 -3.0221 H 1 RES1 0.0000 26 H -6.5627 1.8609 -2.6808 H 1 RES1 0.0000 27 H -5.7231 3.0584 -1.6560 H 1 RES1 0.0000 28 H -6.8049 0.6639 0.7616 H 1 RES1 0.0000 29 H -6.7915 2.4028 0.3750 H 1 RES1 0.0000 30 H -7.8127 1.2842 -0.5713 H 1 RES1 0.0000 31 H -0.4723 0.9149 -2.5195 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 19 1 6 3 4 1 7 4 5 1 8 4 20 1 9 5 6 1 10 5 21 1 11 7 8 1 12 7 9 1 13 7 10 1 14 9 22 1 15 9 31 1 16 10 11 1 17 10 12 1 18 10 13 1 19 14 15 1 20 14 22 1 21 14 23 1 22 15 16 1 23 15 24 1 24 15 25 1 25 16 17 1 26 16 26 1 27 16 27 1 28 17 18 1 29 18 28 1 30 18 29 1 31 18 30 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS3 R1=H R2=i-Pr 30 30 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0072 -0.1556 0.0435 C.2 1 RES1 0.0000 2 C 0.0600 -0.2013 1.4345 C.2 1 RES1 0.0000 3 N 1.2096 -0.0843 2.0922 N.2 1 RES1 0.0000 4 C 2.2983 0.0793 1.3470 C.2 1 RES1 0.0000 5 C 2.2485 0.1270 -0.0442 C.2 1 RES1 0.0000 6 N 1.0972 0.0089 -0.7011 N.2 1 RES1 0.0000 7 C 3.6432 0.2141 2.0414 C.3 1 RES1 0.0000 8 O 4.6013 0.7164 1.3766 O.2 1 RES1 0.0000 9 O 3.3001 1.2014 3.2932 O.3 1 RES1 0.0000 10 C 4.0328 -1.0863 2.8009 C.3 1 RES1 0.0000 11 F 5.2274 -0.9373 3.3926 F 1 RES1 0.0000 12 F 3.1644 -1.4366 3.7634 F 1 RES1 0.0000 13 F 4.1226 -2.1046 1.9468 F 1 RES1 0.0000 14 O 5.4579 2.1284 3.2804 O.3 1 RES1 0.0000 15 C 6.5448 1.7001 4.1401 C.3 1 RES1 0.0000 16 C 7.7058 1.2546 3.2716 C.3 1 RES1 0.0000 17 C 6.8852 2.8638 5.0495 C.3 1 RES1 0.0000 18 H 3.1599 0.2694 -0.6122 H 1 RES1 0.0000 19 H -0.9393 -0.2516 -0.4779 H 1 RES1 0.0000 20 H -0.8406 -0.3309 2.0247 H 1 RES1 0.0000 21 H 4.3193 1.7230 3.5355 H 1 RES1 0.0000 22 H 5.4515 1.6342 2.3956 H 1 RES1 0.0000 23 H 6.1825 0.8530 4.7303 H 1 RES1 0.0000 24 H 8.5308 0.9126 3.8986 H 1 RES1 0.0000 25 H 7.4038 0.4338 2.6178 H 1 RES1 0.0000 26 H 8.0576 2.0875 2.6578 H 1 RES1 0.0000 27 H 7.6684 2.5728 5.7523 H 1 RES1 0.0000 28 H 7.2386 3.7103 4.4574 H 1 RES1 0.0000 29 H 6.0103 3.1808 5.6197 H 1 RES1 0.0000 30 H 2.6924 0.8264 3.9435 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 19 1 4 2 3 1 5 2 20 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 18 1 11 7 8 1 12 7 9 1 13 7 10 1 14 9 21 1 15 9 30 1 16 10 11 1 17 10 12 1 18 10 13 1 19 14 15 1 20 14 21 1 21 14 22 1 22 15 16 1 23 15 17 1 24 15 23 1 25 16 24 1 26 16 25 1 27 16 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=H 18 18 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0132 -0.0514 0.0724 C.2 1 RES1 0.0000 2 C 0.1045 -0.0631 1.4525 C.2 1 RES1 0.0000 3 N 1.3204 0.0287 1.9995 N.pl3 1 RES1 0.0000 4 C 2.4086 0.1455 1.2511 C.2 1 RES1 0.0000 5 C 2.2770 0.1710 -0.1393 C.2 1 RES1 0.0000 6 N 1.0891 0.0642 -0.7150 N.2 1 RES1 0.0000 7 C 3.6983 0.4030 2.0750 C.3 1 RES1 0.0000 8 O 4.2089 1.5280 1.9114 O.2 1 RES1 0.0000 9 O 3.0563 0.1839 3.5497 O.3 1 RES1 0.0000 10 C 4.6251 -0.8325 2.0055 C.3 1 RES1 0.0000 11 F 5.6433 -0.7440 2.8475 F 1 RES1 0.0000 12 F 3.9654 -1.9776 2.2569 F 1 RES1 0.0000 13 F 5.1167 -0.9392 0.7591 F 1 RES1 0.0000 14 H 3.1509 0.2856 -0.7697 H 1 RES1 0.0000 15 H -0.9502 -0.1323 -0.4160 H 1 RES1 0.0000 16 H -0.7495 -0.1446 2.1110 H 1 RES1 0.0000 17 H 3.3286 0.9939 3.9990 H 1 RES1 0.0000 18 H 1.8048 0.0983 3.0744 H 1 RES1 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 15 1 4 2 3 1 5 2 16 1 6 3 4 1 7 3 18 1 8 4 5 2 9 4 7 1 10 5 6 1 11 5 14 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 17 1 16 10 11 1 17 10 12 1 18 10 13 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=H Explicit Solvent Molecule, SMD optimized 24 24 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0350 -0.2376 0.0129 N.2 1 RES1 0.0000 2 C -0.0416 -0.1489 1.3440 C.2 1 RES1 0.0000 3 C 1.1264 0.0074 2.0812 C.2 1 RES1 0.0000 4 N 2.2809 0.0551 1.4224 N.pl3 1 RES1 0.0000 5 C 2.3165 -0.0270 0.0977 C.2 1 RES1 0.0000 6 C 1.1347 -0.1713 -0.6184 C.2 1 RES1 0.0000 7 C 3.7455 0.1621 -0.4738 C.3 1 RES1 0.0000 8 C 4.2805 -1.1872 -1.0173 C.3 1 RES1 0.0000 9 F 3.6206 -1.5243 -2.1385 F 1 RES1 0.0000 10 O 3.9156 1.1512 -1.2415 O.2 1 RES1 0.0000 11 O 4.5300 0.2318 0.8869 O.3 1 RES1 0.0000 12 F 5.5776 -1.1140 -1.3272 F 1 RES1 0.0000 13 F 4.1289 -2.2093 -0.1574 F 1 RES1 0.0000 14 H 1.1374 -0.2282 -1.7008 H 1 RES1 0.0000 15 H -0.9999 -0.2000 1.8463 H 1 RES1 0.0000 16 H 1.1422 0.0890 3.1596 H 1 RES1 0.0000 17 H 5.0355 1.0758 0.8866 H 1 RES1 0.0000 18 H 3.5154 0.2150 1.6044 H 1 RES1 0.0000 19 N 6.1131 2.5492 1.1000 N.1 1 RES1 0.0000 20 C 6.7787 3.4843 1.1110 C.1 1 RES1 0.0000 21 C 7.6200 4.6676 1.1220 C.3 1 RES1 0.0000 22 H 7.6393 5.1037 0.1230 H 1 RES1 0.0000 23 H 7.2158 5.3916 1.8296 H 1 RES1 0.0000 24 H 8.6308 4.3890 1.4201 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 15 1 5 3 4 1 6 3 16 1 7 4 5 1 8 4 18 1 9 5 6 2 10 5 7 1 11 6 14 1 12 7 8 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 12 1 17 8 13 1 18 11 17 1 19 11 18 1 20 19 20 3 21 20 21 1 22 21 22 1 23 21 23 1 24 21 24 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=H 2 Explicit Solvent Molecules, SMD optimized 30 29 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.5602 -0.1126 0.8156 C.2 1 RES1 0.0000 2 N 1.1063 -0.8385 1.7886 N.2 1 RES1 0.0000 3 C 2.2053 -1.5418 1.5111 C.2 1 RES1 0.0000 4 C 2.7898 -1.5350 0.2496 C.2 1 RES1 0.0000 5 N 2.2144 -0.8104 -0.7040 N.3 1 RES1 0.0000 6 C 1.1212 -0.1002 -0.4547 C.2 1 RES1 0.0000 7 C 0.6765 0.7584 -1.6655 C.3 1 RES1 0.0000 8 O 1.7893 0.3223 -2.6822 O.3 1 RES1 0.0000 9 C -0.5610 0.1126 -2.3401 C.3 1 RES1 0.0000 10 F -0.4087 -1.1980 -2.5981 F 1 RES1 0.0000 11 O 0.5817 2.0056 -1.4726 O.2 1 RES1 0.0000 12 F -1.6330 0.2272 -1.5379 F 1 RES1 0.0000 13 F -0.8628 0.7144 -3.4939 F 1 RES1 0.0000 14 N 4.0240 1.6233 -0.4561 N.1 1 RES1 0.0000 15 C 3.5301 2.6574 -0.5576 C.1 1 RES1 0.0000 16 C 2.9082 3.9647 -0.6907 C.3 1 RES1 0.0000 17 H -0.3251 0.4697 1.0441 H 1 RES1 0.0000 18 H 2.6441 -2.1251 2.3114 H 1 RES1 0.0000 19 H 3.6904 -2.0848 0.0105 H 1 RES1 0.0000 20 H 2.2636 1.1403 -2.9555 H 1 RES1 0.0000 21 H 2.3950 -0.4038 -1.8883 H 1 RES1 0.0000 22 H 2.7075 4.3723 0.3010 H 1 RES1 0.0000 23 H 3.5788 4.6359 -1.2292 H 1 RES1 0.0000 24 H 1.9712 3.8345 -1.2334 H 1 RES1 0.0000 25 N 3.1784 2.5561 -3.6873 N.1 1 RES1 0.0000 26 C 3.6646 3.5587 -3.9636 C.1 1 RES1 0.0000 27 C 4.2774 4.8339 -4.2899 C.3 1 RES1 0.0000 28 H 4.4732 4.8791 -5.3615 H 1 RES1 0.0000 29 H 3.5995 5.6402 -4.0081 H 1 RES1 0.0000 30 H 5.2148 4.9338 -3.7422 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 2 3 1 17 1 4 2 3 1 5 3 4 2 6 3 18 1 7 4 5 1 8 4 19 1 9 5 6 1 10 5 21 1 11 6 7 1 12 7 8 1 13 7 9 1 14 7 11 1 15 8 20 1 16 8 21 1 17 9 10 1 18 9 12 1 19 9 13 1 20 14 15 3 21 15 16 1 22 16 22 1 23 16 23 1 24 16 24 1 25 25 26 3 26 26 27 1 27 27 28 1 28 27 29 1 29 27 30 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=Bu 30 30 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0430 -0.3228 -0.2583 N.2 1 RES1 0.0000 2 C -0.2290 -0.0071 1.0302 C.2 1 RES1 0.0000 3 C 0.8209 0.2962 1.8760 C.2 1 RES1 0.0000 4 N 2.0588 0.2497 1.3714 N.pl3 1 RES1 0.0000 5 C 2.2848 -0.0566 0.1023 C.2 1 RES1 0.0000 6 C 1.1949 -0.3394 -0.7263 C.2 1 RES1 0.0000 7 C 3.7668 0.1142 -0.3271 C.3 1 RES1 0.0000 8 C 4.3966 -1.2717 -0.6030 C.3 1 RES1 0.0000 9 F 3.8524 -1.8002 -1.7120 F 1 RES1 0.0000 10 O 3.9460 0.9993 -1.1910 O.2 1 RES1 0.0000 11 O 4.3761 0.4057 1.1220 O.3 1 RES1 0.0000 12 F 5.7093 -1.1854 -0.7865 F 1 RES1 0.0000 13 F 4.1706 -2.1523 0.3902 F 1 RES1 0.0000 14 H 1.3530 -0.5706 -1.7731 H 1 RES1 0.0000 15 H -1.2494 0.0077 1.3930 H 1 RES1 0.0000 16 H 0.6996 0.5655 2.9161 H 1 RES1 0.0000 17 C 5.3104 1.4878 1.1518 C.3 1 RES1 0.0000 18 H 3.1270 0.4592 1.7398 H 1 RES1 0.0000 19 C 6.3556 1.2078 2.2171 C.3 1 RES1 0.0000 20 H 5.7576 1.5703 0.1583 H 1 RES1 0.0000 21 H 4.7790 2.4245 1.3504 H 1 RES1 0.0000 22 H 7.0242 2.0749 2.2676 H 1 RES1 0.0000 23 H 5.8695 1.1296 3.1970 H 1 RES1 0.0000 24 C 7.1661 -0.0565 1.9421 C.3 1 RES1 0.0000 25 C 8.2227 -0.3069 3.0148 C.3 1 RES1 0.0000 26 H 6.4855 -0.9095 1.8780 H 1 RES1 0.0000 27 H 7.6427 0.0319 0.9604 H 1 RES1 0.0000 28 H 8.7942 -1.2134 2.8073 H 1 RES1 0.0000 29 H 8.9273 0.5271 3.0744 H 1 RES1 0.0000 30 H 7.7602 -0.4214 3.9991 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 15 1 5 3 4 1 6 3 16 1 7 4 5 1 8 4 18 1 9 5 6 2 10 5 7 1 11 6 14 1 12 7 8 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 12 1 17 8 13 1 18 11 17 1 19 17 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 19 23 1 24 19 24 1 25 24 25 1 26 24 26 1 27 24 27 1 28 25 28 1 29 25 29 1 30 25 30 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=Bu Explicit Solvent Molecule, SMD optimized 36 36 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.1050 -0.0472 0.0586 C.2 1 RES1 0.0000 2 N 0.0900 -0.2499 1.3743 N.2 1 RES1 0.0000 3 C 1.2414 -0.5335 1.9852 C.2 1 RES1 0.0000 4 C 2.4438 -0.6214 1.2924 C.2 1 RES1 0.0000 5 N 2.4213 -0.4281 -0.0217 N.pl3 1 RES1 0.0000 6 C 1.2921 -0.1425 -0.6568 C.2 1 RES1 0.0000 7 C 1.4986 0.1522 -2.1603 C.3 1 RES1 0.0000 8 O 3.0949 -0.1533 -2.2190 O.3 1 RES1 0.0000 9 C 3.8951 0.8996 -2.7718 C.3 1 RES1 0.0000 10 C 5.1014 0.2986 -3.4688 C.3 1 RES1 0.0000 11 C 4.7310 -0.5966 -4.6487 C.3 1 RES1 0.0000 12 C 5.9628 -1.1709 -5.3431 C.3 1 RES1 0.0000 13 C 1.0214 -1.0386 -3.0263 C.3 1 RES1 0.0000 14 F 1.4770 -2.2310 -2.6088 F 1 RES1 0.0000 15 O 1.1422 1.2833 -2.5715 O.2 1 RES1 0.0000 16 F -0.3222 -1.1115 -3.0041 F 1 RES1 0.0000 17 F 1.3872 -0.8899 -4.3023 F 1 RES1 0.0000 18 H -0.8291 0.1975 -0.4340 H 1 RES1 0.0000 19 H 1.2162 -0.6918 3.0564 H 1 RES1 0.0000 20 H 3.3943 -0.8354 1.7632 H 1 RES1 0.0000 21 H 3.2041 -0.3635 -0.9758 H 1 RES1 0.0000 22 H 3.2684 1.4567 -3.4724 H 1 RES1 0.0000 23 H 4.1954 1.5785 -1.9679 H 1 RES1 0.0000 24 H 5.7281 1.1285 -3.8155 H 1 RES1 0.0000 25 H 5.6933 -0.2679 -2.7424 H 1 RES1 0.0000 26 H 4.0908 -1.4099 -4.2949 H 1 RES1 0.0000 27 H 4.1367 -0.0181 -5.3649 H 1 RES1 0.0000 28 H 5.6857 -1.8162 -6.1802 H 1 RES1 0.0000 29 H 6.6010 -0.3723 -5.7323 H 1 RES1 0.0000 30 H 6.5614 -1.7650 -4.6464 H 1 RES1 0.0000 31 N 5.4107 -0.0976 -0.0177 N.1 1 RES1 0.0000 32 C 6.3957 0.3225 0.4005 C.1 1 RES1 0.0000 33 C 7.6434 0.8549 0.9231 C.3 1 RES1 0.0000 34 H 8.3104 1.0930 0.0941 H 1 RES1 0.0000 35 H 7.4402 1.7586 1.4980 H 1 RES1 0.0000 36 H 8.1138 0.1115 1.5668 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 2 3 1 18 1 4 2 3 1 5 3 4 2 6 3 19 1 7 4 5 1 8 4 20 1 9 5 6 1 10 5 21 1 11 6 7 1 12 7 8 1 13 7 13 1 14 7 15 1 15 8 9 1 16 8 21 1 17 9 10 1 18 9 22 1 19 9 23 1 20 10 11 1 21 10 24 1 22 10 25 1 23 11 12 1 24 11 26 1 25 11 27 1 26 12 28 1 27 12 29 1 28 12 30 1 29 13 14 1 30 13 16 1 31 13 17 1 32 31 32 3 33 32 33 1 34 33 34 1 35 33 35 1 36 33 36 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=Bn 31 32 1 SMALL NO_CHARGES **** **** @ATOM 1 N 1.3198 1.3854 1.5597 N.2 1 RES1 0.0000 2 C 1.6214 0.6413 2.6275 C.2 1 RES1 0.0000 3 C 2.6561 -0.2806 2.6217 C.2 1 RES1 0.0000 4 N 3.3501 -0.4237 1.4927 N.3 1 RES1 0.0000 5 C 3.0976 0.3134 0.4188 C.2 1 RES1 0.0000 6 C 2.0527 1.2336 0.4634 C.2 1 RES1 0.0000 7 C 4.1428 0.1618 -0.7175 C.3 1 RES1 0.0000 8 C 3.6585 -0.8708 -1.7594 C.3 1 RES1 0.0000 9 F 2.6076 -0.3596 -2.4237 F 1 RES1 0.0000 10 O 4.6240 1.2265 -1.1449 O.2 1 RES1 0.0000 11 O 5.2008 -0.8245 0.0974 O.3 1 RES1 0.0000 12 F 4.5976 -1.1737 -2.6415 F 1 RES1 0.0000 13 F 3.2299 -2.0116 -1.1862 F 1 RES1 0.0000 14 H 1.8378 1.8560 -0.3972 H 1 RES1 0.0000 15 H 1.0267 0.7931 3.5201 H 1 RES1 0.0000 16 H 2.9423 -0.8763 3.4777 H 1 RES1 0.0000 17 C 6.3944 -0.1246 0.4498 C.3 1 RES1 0.0000 18 H 4.3331 -0.9445 1.1739 H 1 RES1 0.0000 19 C 6.2058 0.5678 1.7823 C.2 1 RES1 0.0000 20 H 7.1923 -0.8676 0.4965 H 1 RES1 0.0000 21 H 6.6112 0.5985 -0.3395 H 1 RES1 0.0000 22 C 5.6563 1.8513 1.8366 C.2 1 RES1 0.0000 23 C 5.3264 2.4220 3.0619 C.2 1 RES1 0.0000 24 C 5.5462 1.7191 4.2451 C.2 1 RES1 0.0000 25 C 6.1088 0.4469 4.1997 C.2 1 RES1 0.0000 26 C 6.4353 -0.1241 2.9720 C.2 1 RES1 0.0000 27 H 5.4627 2.3758 0.9061 H 1 RES1 0.0000 28 H 4.8986 3.4174 3.0950 H 1 RES1 0.0000 29 H 5.2917 2.1668 5.1987 H 1 RES1 0.0000 30 H 6.2989 -0.0968 5.1181 H 1 RES1 0.0000 31 H 6.8699 -1.1187 2.9345 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 15 1 5 3 4 1 6 3 16 1 7 4 5 1 8 4 18 1 9 5 6 2 10 5 7 1 11 6 14 1 12 7 8 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 12 1 17 8 13 1 18 11 17 1 19 17 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 19 26 1 24 22 23 1 25 22 27 1 26 23 24 1 27 23 28 1 28 24 25 1 29 24 29 1 30 25 26 1 31 25 30 1 32 26 31 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=Bn Explicit Solvent Molecule, SMD optimized 37 38 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.7356 0.2844 0.0053 C.2 1 RES1 0.0000 2 C 0.2568 0.1000 1.3034 C.2 1 RES1 0.0000 3 C 1.1645 0.0353 2.3633 C.2 1 RES1 0.0000 4 C 2.5319 0.1468 2.1271 C.2 1 RES1 0.0000 5 C 3.0033 0.3237 0.8272 C.2 1 RES1 0.0000 6 C 2.1036 0.3967 -0.2334 C.2 1 RES1 0.0000 7 C -1.2139 -0.1491 1.5418 C.3 1 RES1 0.0000 8 O -1.5124 -1.5453 1.4419 O.3 1 RES1 0.0000 9 C -1.3054 -2.3684 2.9185 C.3 1 RES1 0.0000 10 O -1.2571 -1.6393 3.9246 O.2 1 RES1 0.0000 11 C -0.0403 -3.1527 2.5134 C.2 1 RES1 0.0000 12 N 0.2893 -3.0135 1.2326 N.3 1 RES1 0.0000 13 C 1.3910 -3.5630 0.7385 C.2 1 RES1 0.0000 14 C 2.1927 -4.3041 1.6035 C.2 1 RES1 0.0000 15 N 1.8873 -4.4653 2.8898 N.2 1 RES1 0.0000 16 C 0.7755 -3.8948 3.3544 C.2 1 RES1 0.0000 17 C -2.5771 -3.2379 2.7688 C.3 1 RES1 0.0000 18 F -2.6330 -3.9055 1.6044 F 1 RES1 0.0000 19 F -2.6119 -4.1603 3.7466 F 1 RES1 0.0000 20 F -3.6888 -2.5086 2.8733 F 1 RES1 0.0000 21 H 0.5334 -4.0192 4.4035 H 1 RES1 0.0000 22 H 3.1021 -4.7673 1.2403 H 1 RES1 0.0000 23 H 1.6197 -3.4053 -0.3075 H 1 RES1 0.0000 24 H -0.5688 -2.2145 0.8910 H 1 RES1 0.0000 25 H -1.8260 0.3573 0.7925 H 1 RES1 0.0000 26 H -1.5112 0.1884 2.5379 H 1 RES1 0.0000 27 H 0.7903 -0.1232 3.3698 H 1 RES1 0.0000 28 H 3.2295 0.0942 2.9556 H 1 RES1 0.0000 29 H 4.0683 0.4084 0.6426 H 1 RES1 0.0000 30 H 2.4664 0.5405 -1.2450 H 1 RES1 0.0000 31 H 0.0335 0.3351 -0.8215 H 1 RES1 0.0000 32 N -0.9246 -2.5901 -1.5827 N.1 1 RES1 0.0000 33 C -2.0370 -2.4037 -1.3565 C.1 1 RES1 0.0000 34 C -3.4397 -2.1620 -1.0598 C.3 1 RES1 0.0000 35 H -3.9929 -3.0992 -1.1281 H 1 RES1 0.0000 36 H -3.5198 -1.7609 -0.0489 H 1 RES1 0.0000 37 H -3.8449 -1.4474 -1.7768 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 27 1 8 4 5 1 9 4 28 1 10 5 6 1 11 5 29 1 12 6 30 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 24 1 18 9 10 1 19 9 11 1 20 9 17 1 21 11 12 1 22 11 16 2 23 12 13 1 24 12 24 1 25 13 14 2 26 13 23 1 27 14 15 1 28 14 22 1 29 15 16 1 30 16 21 1 31 17 18 1 32 17 19 1 33 17 20 1 34 32 33 3 35 33 34 1 36 34 35 1 37 34 36 1 38 34 37 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=2-ME 28 28 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.7482 0.4040 1.3700 N.2 1 RES1 0.0000 2 C 1.1870 -0.3168 2.4084 C.2 1 RES1 0.0000 3 C 2.4601 -0.8585 2.4478 C.2 1 RES1 0.0000 4 N 3.2539 -0.6614 1.3935 N.3 1 RES1 0.0000 5 C 2.8575 0.0505 0.3489 C.2 1 RES1 0.0000 6 C 1.5729 0.5978 0.3507 C.2 1 RES1 0.0000 7 C 3.9739 0.3045 -0.6991 C.3 1 RES1 0.0000 8 C 3.7491 -0.5916 -1.9388 C.3 1 RES1 0.0000 9 F 2.6778 -0.1473 -2.6176 F 1 RES1 0.0000 10 O 4.2467 1.5044 -0.9068 O.2 1 RES1 0.0000 11 O 5.1415 -0.5668 0.0292 O.3 1 RES1 0.0000 12 F 4.7930 -0.5757 -2.7569 F 1 RES1 0.0000 13 F 3.4905 -1.8704 -1.6098 F 1 RES1 0.0000 14 H 1.2351 1.2018 -0.4833 H 1 RES1 0.0000 15 H 0.5019 -0.4586 3.2354 H 1 RES1 0.0000 16 H 2.8502 -1.4302 3.2790 H 1 RES1 0.0000 17 C 6.3102 0.1960 0.2888 C.3 1 RES1 0.0000 18 H 4.3710 -0.8776 1.1066 H 1 RES1 0.0000 19 C 6.1575 1.0116 1.5551 C.3 1 RES1 0.0000 20 H 7.1312 -0.5169 0.3829 H 1 RES1 0.0000 21 H 6.4923 0.8674 -0.5532 H 1 RES1 0.0000 22 H 7.0934 1.5426 1.7746 H 1 RES1 0.0000 23 H 5.3565 1.7499 1.4205 H 1 RES1 0.0000 24 O 5.8343 0.1253 2.6136 O.3 1 RES1 0.0000 25 C 5.5661 0.8070 3.8153 C.3 1 RES1 0.0000 26 H 5.3516 0.0599 4.5793 H 1 RES1 0.0000 27 H 6.4298 1.4022 4.1345 H 1 RES1 0.0000 28 H 4.7025 1.4764 3.7050 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 15 1 5 3 4 1 6 3 16 1 7 4 5 1 8 4 18 1 9 5 6 2 10 5 7 1 11 6 14 1 12 7 8 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 12 1 17 8 13 1 18 11 17 1 19 17 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 19 23 1 24 19 24 1 25 24 25 1 26 25 26 1 27 25 27 1 28 25 28 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=2-ME Explicit Solvent Molecule, SMD optimized 34 34 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0851 -0.1301 -0.2523 C.2 1 RES1 0.0000 2 N -0.1988 -0.0299 1.0451 N.2 1 RES1 0.0000 3 C 0.8000 0.2054 1.8960 C.2 1 RES1 0.0000 4 C 2.1169 0.3475 1.4699 C.2 1 RES1 0.0000 5 N 2.3666 0.2363 0.1706 N.pl3 1 RES1 0.0000 6 C 1.3922 0.0058 -0.7012 C.2 1 RES1 0.0000 7 C 1.8639 -0.0195 -2.1691 C.3 1 RES1 0.0000 8 O 3.4928 0.3307 -1.8659 O.3 1 RES1 0.0000 9 C 3.9107 1.5721 -2.4230 C.3 1 RES1 0.0000 10 C 3.8061 2.6749 -1.3935 C.3 1 RES1 0.0000 11 O 4.5590 2.2726 -0.2643 O.3 1 RES1 0.0000 12 C 4.3795 3.1356 0.8408 C.3 1 RES1 0.0000 13 C 2.1081 -1.4677 -2.6556 C.3 1 RES1 0.0000 14 F 2.7888 -2.2197 -1.7764 F 1 RES1 0.0000 15 O 1.3066 0.7422 -2.9812 O.2 1 RES1 0.0000 16 F 0.9286 -2.0823 -2.8587 F 1 RES1 0.0000 17 F 2.7701 -1.4933 -3.8139 F 1 RES1 0.0000 18 H -0.7292 -0.3147 -0.9436 H 1 RES1 0.0000 19 H 0.5555 0.2883 2.9480 H 1 RES1 0.0000 20 H 2.9466 0.5409 2.1372 H 1 RES1 0.0000 21 H 3.3129 0.3639 -0.6069 H 1 RES1 0.0000 22 H 4.9428 1.4485 -2.7579 H 1 RES1 0.0000 23 H 3.2793 1.8052 -3.2848 H 1 RES1 0.0000 24 H 4.1912 3.6150 -1.8077 H 1 RES1 0.0000 25 H 2.7563 2.8300 -1.1048 H 1 RES1 0.0000 26 H 4.9717 2.7400 1.6662 H 1 RES1 0.0000 27 H 4.7215 4.1504 0.6060 H 1 RES1 0.0000 28 H 3.3242 3.1782 1.1376 H 1 RES1 0.0000 29 N 4.9705 -1.1615 0.9565 N.1 1 RES1 0.0000 30 C 5.6396 -0.7792 0.1027 C.1 1 RES1 0.0000 31 C 6.4853 -0.3001 -0.9784 C.3 1 RES1 0.0000 32 H 6.0858 -0.6541 -1.9294 H 1 RES1 0.0000 33 H 6.4864 0.7902 -0.9655 H 1 RES1 0.0000 34 H 7.4996 -0.6764 -0.8415 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 2 3 1 18 1 4 2 3 1 5 3 4 2 6 3 19 1 7 4 5 1 8 4 20 1 9 5 6 1 10 5 21 1 11 6 7 1 12 7 8 1 13 7 13 1 14 7 15 1 15 8 9 1 16 8 21 1 17 9 10 1 18 9 22 1 19 9 23 1 20 10 11 1 21 10 24 1 22 10 25 1 23 11 12 1 24 12 26 1 25 12 27 1 26 12 28 1 27 13 14 1 28 13 16 1 29 13 17 1 30 29 30 3 31 30 31 1 32 31 32 1 33 31 33 1 34 31 34 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=i-Pr 27 27 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0428 -0.0971 0.1967 N.2 1 RES1 0.0000 2 C 0.0730 -0.1998 1.5271 C.2 1 RES1 0.0000 3 C 1.2994 -0.1984 2.1646 C.2 1 RES1 0.0000 4 N 2.3955 -0.1081 1.4042 N.pl3 1 RES1 0.0000 5 C 2.3231 -0.0032 0.0855 C.2 1 RES1 0.0000 6 C 1.0641 0.0102 -0.5214 C.2 1 RES1 0.0000 7 C 3.6921 0.2624 -0.5961 C.3 1 RES1 0.0000 8 C 4.1316 -0.9855 -1.3983 C.3 1 RES1 0.0000 9 F 3.3599 -1.1166 -2.4892 F 1 RES1 0.0000 10 O 3.7637 1.3662 -1.1807 O.2 1 RES1 0.0000 11 O 4.6149 0.0833 0.6966 O.3 1 RES1 0.0000 12 F 5.3968 -0.8935 -1.7940 F 1 RES1 0.0000 13 F 3.9958 -2.1253 -0.6945 F 1 RES1 0.0000 14 H 0.9789 0.1185 -1.5963 H 1 RES1 0.0000 15 H -0.8438 -0.2799 2.0981 H 1 RES1 0.0000 16 H 1.4221 -0.2673 3.2368 H 1 RES1 0.0000 17 C 5.6146 1.1041 0.8403 C.3 1 RES1 0.0000 18 H 3.5361 -0.0387 1.5655 H 1 RES1 0.0000 19 C 5.0721 2.2401 1.6944 C.3 1 RES1 0.0000 20 C 6.8511 0.4483 1.4277 C.3 1 RES1 0.0000 21 H 5.8201 1.4830 -0.1637 H 1 RES1 0.0000 22 H 5.8211 3.0273 1.8043 H 1 RES1 0.0000 23 H 4.1873 2.6701 1.2212 H 1 RES1 0.0000 24 H 4.8157 1.8783 2.6965 H 1 RES1 0.0000 25 H 7.6589 1.1784 1.5150 H 1 RES1 0.0000 26 H 6.6393 0.0483 2.4231 H 1 RES1 0.0000 27 H 7.1840 -0.3695 0.7875 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 15 1 5 3 4 1 6 3 16 1 7 4 5 1 8 4 18 1 9 5 6 2 10 5 7 1 11 6 14 1 12 7 8 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 12 1 17 8 13 1 18 11 17 1 19 17 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 19 23 1 24 19 24 1 25 20 25 1 26 20 26 1 27 20 27 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS4 R=i-Pr Explicit Solvent Molecule, SMD optimized 33 33 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.2074 -0.4488 -0.1795 C.2 1 RES1 0.0000 2 N -0.1171 -0.2288 1.0934 N.2 1 RES1 0.0000 3 C 0.7937 0.3251 1.8939 C.2 1 RES1 0.0000 4 C 2.0609 0.6778 1.4410 C.2 1 RES1 0.0000 5 N 2.3539 0.4374 0.1681 N.pl3 1 RES1 0.0000 6 C 1.4685 -0.1140 -0.6541 C.2 1 RES1 0.0000 7 C 1.9814 -0.2534 -2.1052 C.3 1 RES1 0.0000 8 O 3.4773 0.4023 -1.8674 O.3 1 RES1 0.0000 9 C 3.7572 1.5612 -2.6751 C.3 1 RES1 0.0000 10 C 5.2293 1.5290 -3.0430 C.3 1 RES1 0.0000 11 C 2.4666 -1.6997 -2.3735 C.3 1 RES1 0.0000 12 F 3.2267 -2.1987 -1.3827 F 1 RES1 0.0000 13 O 1.2981 0.2635 -3.0165 O.2 1 RES1 0.0000 14 F 1.4130 -2.5237 -2.5042 F 1 RES1 0.0000 15 F 3.1732 -1.7796 -3.5041 F 1 RES1 0.0000 16 C 3.3655 2.8218 -1.9205 C.3 1 RES1 0.0000 17 H -0.5376 -0.8921 -0.8304 H 1 RES1 0.0000 18 H 0.5158 0.5007 2.9259 H 1 RES1 0.0000 19 H 2.8169 1.1346 2.0660 H 1 RES1 0.0000 20 H 3.2673 0.6185 -0.6261 H 1 RES1 0.0000 21 H 3.1415 1.4649 -3.5732 H 1 RES1 0.0000 22 H 3.5637 3.7025 -2.5356 H 1 RES1 0.0000 23 H 2.3017 2.8104 -1.6691 H 1 RES1 0.0000 24 H 3.9464 2.9099 -0.9960 H 1 RES1 0.0000 25 H 5.4608 2.3661 -3.7061 H 1 RES1 0.0000 26 H 5.8538 1.6179 -2.1493 H 1 RES1 0.0000 27 H 5.4787 0.5998 -3.5599 H 1 RES1 0.0000 28 N 5.3809 0.6225 0.8056 N.1 1 RES1 0.0000 29 C 5.7708 -0.1492 0.0468 C.1 1 RES1 0.0000 30 C 6.2515 -1.1173 -0.9259 C.3 1 RES1 0.0000 31 H 5.5649 -1.1309 -1.7729 H 1 RES1 0.0000 32 H 7.2479 -0.8293 -1.2630 H 1 RES1 0.0000 33 H 6.2931 -2.1057 -0.4671 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 2 3 1 17 1 4 2 3 1 5 3 4 2 6 3 18 1 7 4 5 1 8 4 19 1 9 5 6 1 10 5 20 1 11 6 7 1 12 7 8 1 13 7 11 1 14 7 13 1 15 8 9 1 16 8 20 1 17 9 10 1 18 9 16 1 19 9 21 1 20 10 25 1 21 10 26 1 22 10 27 1 23 11 12 1 24 11 14 1 25 11 15 1 26 16 22 1 27 16 23 1 28 16 24 1 29 28 29 3 30 29 30 1 31 30 31 1 32 30 32 1 33 30 33 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS5 R=H 18 18 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0006 0.0026 0.0003 C.2 1 RES1 0.0000 2 C -0.0013 -0.0251 1.4041 C.2 1 RES1 0.0000 3 N 1.1157 -0.0295 2.1127 N.2 1 RES1 0.0000 4 C 2.2864 -0.0074 1.4653 C.2 1 RES1 0.0000 5 C 2.3543 0.0197 0.0889 C.2 1 RES1 0.0000 6 N 1.1971 0.0195 -0.5855 N.pl3 1 RES1 0.0000 7 C -1.1364 0.2301 -1.0445 C.3 1 RES1 0.0000 8 O -0.9496 1.3701 -1.5997 O.2 1 RES1 0.0000 9 O -0.9831 -0.9132 -1.9218 O.3 1 RES1 0.0000 10 C -2.5051 0.0520 -0.3433 C.3 1 RES1 0.0000 11 F -3.5015 0.0931 -1.2207 F 1 RES1 0.0000 12 F -2.5887 -1.1199 0.3218 F 1 RES1 0.0000 13 F -2.7084 1.0165 0.5678 F 1 RES1 0.0000 14 H -0.9405 -0.0432 1.9426 H 1 RES1 0.0000 15 H 3.1895 -0.0104 2.0618 H 1 RES1 0.0000 16 H 3.2733 0.0409 -0.4794 H 1 RES1 0.0000 17 H -1.3179 -0.5912 -2.7681 H 1 RES1 0.0000 18 H 1.1588 0.0855 -1.6081 H 1 RES1 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 14 1 6 3 4 1 7 4 5 2 8 4 15 1 9 5 6 1 10 5 16 1 11 6 18 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 17 1 16 10 11 1 17 10 12 1 18 10 13 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS5 R=Bu 30 30 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0209 0.1011 -0.0391 C.2 1 RES1 0.0000 2 N 0.0017 -0.0016 1.2965 N.pl3 1 RES1 0.0000 3 C 1.0984 -0.0383 2.0533 C.2 1 RES1 0.0000 4 C 2.3224 0.0283 1.3667 C.2 1 RES1 0.0000 5 N 2.3920 0.1253 0.0496 N.2 1 RES1 0.0000 6 C 1.2532 0.1618 -0.6526 C.2 1 RES1 0.0000 7 C 0.7303 0.0632 3.5700 C.3 1 RES1 0.0000 8 O -0.0517 -1.1466 3.7517 O.3 1 RES1 0.0000 9 C -1.0050 -1.0778 4.8186 C.3 1 RES1 0.0000 10 C -1.2640 -2.4953 5.2941 C.3 1 RES1 0.0000 11 C -0.0330 -3.1417 5.9260 C.3 1 RES1 0.0000 12 C -0.2986 -4.5763 6.3745 C.3 1 RES1 0.0000 13 C 2.0280 -0.1410 4.3968 C.3 1 RES1 0.0000 14 F 2.6822 -1.2692 4.0447 F 1 RES1 0.0000 15 O 0.1263 1.1750 3.7576 O.2 1 RES1 0.0000 16 F 2.8890 0.8697 4.1981 F 1 RES1 0.0000 17 F 1.7765 -0.2157 5.7015 F 1 RES1 0.0000 18 H 3.2529 0.0007 1.9196 H 1 RES1 0.0000 19 H 1.3299 0.2428 -1.7291 H 1 RES1 0.0000 20 H -0.9254 0.1302 -0.5600 H 1 RES1 0.0000 21 H -0.8722 -0.0069 1.8322 H 1 RES1 0.0000 22 H -0.6165 -0.4591 5.6304 H 1 RES1 0.0000 23 H -1.9228 -0.6033 4.4581 H 1 RES1 0.0000 24 H -2.0846 -2.4708 6.0204 H 1 RES1 0.0000 25 H -1.6066 -3.1012 4.4473 H 1 RES1 0.0000 26 H 0.7884 -3.1184 5.2050 H 1 RES1 0.0000 27 H 0.2868 -2.5371 6.7813 H 1 RES1 0.0000 28 H 0.5875 -5.0244 6.8283 H 1 RES1 0.0000 29 H -1.1071 -4.6142 7.1099 H 1 RES1 0.0000 30 H -0.5925 -5.2011 5.5267 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 7 1 8 4 5 1 9 4 18 1 10 5 6 1 11 6 19 1 12 7 8 1 13 7 13 1 14 7 15 1 15 8 9 1 16 9 10 1 17 9 22 1 18 9 23 1 19 10 11 1 20 10 24 1 21 10 25 1 22 11 12 1 23 11 26 1 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 14 1 29 13 16 1 30 13 17 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS5 R=Bn 31 32 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0101 -0.0082 -0.0053 C.2 1 RES1 0.0000 2 C -0.0025 -0.0015 1.3918 C.2 1 RES1 0.0000 3 C 1.2243 0.0013 2.0628 C.2 1 RES1 0.0000 4 C 2.4223 0.0014 1.3546 C.2 1 RES1 0.0000 5 C 2.4056 -0.0054 -0.0391 C.2 1 RES1 0.0000 6 C 1.1889 -0.0147 -0.7166 C.2 1 RES1 0.0000 7 C -1.2891 0.1390 2.1773 C.3 1 RES1 0.0000 8 O -1.4306 1.4767 2.6437 O.3 1 RES1 0.0000 9 C -2.1132 2.3784 1.7046 C.3 1 RES1 0.0000 10 O -2.3448 1.9324 0.5285 O.2 1 RES1 0.0000 11 C -1.1155 3.5734 1.5900 C.2 1 RES1 0.0000 12 C -1.3135 4.9560 1.7403 C.2 1 RES1 0.0000 13 N -0.3892 5.8468 1.4201 N.2 1 RES1 0.0000 14 C 0.7771 5.4113 0.9300 C.2 1 RES1 0.0000 15 C 1.0338 4.0683 0.7587 C.2 1 RES1 0.0000 16 N 0.0711 3.2033 1.1042 N.pl3 1 RES1 0.0000 17 C -3.3693 2.8307 2.4902 C.3 1 RES1 0.0000 18 F -4.0618 3.7528 1.7998 F 1 RES1 0.0000 19 F -4.1769 1.8038 2.7282 F 1 RES1 0.0000 20 F -3.0601 3.3990 3.6742 F 1 RES1 0.0000 21 H -2.2525 5.3256 2.1326 H 1 RES1 0.0000 22 H 1.5209 6.1537 0.6709 H 1 RES1 0.0000 23 H 1.9556 3.6588 0.3697 H 1 RES1 0.0000 24 H 0.2091 2.1919 0.9710 H 1 RES1 0.0000 25 H -1.2587 -0.4824 3.0738 H 1 RES1 0.0000 26 H -2.1443 -0.1436 1.5630 H 1 RES1 0.0000 27 H -0.9627 0.0388 -0.5204 H 1 RES1 0.0000 28 H 1.1713 -0.0223 -1.8002 H 1 RES1 0.0000 29 H 3.3370 -0.0124 -0.5936 H 1 RES1 0.0000 30 H 3.3666 -0.0014 1.8867 H 1 RES1 0.0000 31 H 1.2323 0.0163 3.1481 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 27 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 31 1 8 4 5 1 9 4 30 1 10 5 6 1 11 5 29 1 12 6 28 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 17 1 20 11 12 2 21 11 16 1 22 12 13 1 23 12 21 1 24 13 14 1 25 14 15 2 26 14 22 1 27 15 16 1 28 15 23 1 29 16 24 1 30 17 18 1 31 17 19 1 32 17 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS5 R=2-ME 28 28 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.2033 -0.1613 -0.1181 C.2 1 RES1 0.0000 2 N 0.1217 -0.2508 1.2117 N.pl3 1 RES1 0.0000 3 C 1.1544 -0.0304 2.0240 C.2 1 RES1 0.0000 4 C 2.3635 0.3288 1.4141 C.2 1 RES1 0.0000 5 N 2.4851 0.4528 0.0994 N.2 1 RES1 0.0000 6 C 1.4178 0.2056 -0.6639 C.2 1 RES1 0.0000 7 C 0.6991 -0.1669 3.5157 C.3 1 RES1 0.0000 8 O 0.6828 -1.6383 3.6696 O.3 1 RES1 0.0000 9 C -0.5048 -2.1629 4.2252 C.3 1 RES1 0.0000 10 C -1.2564 -2.9853 3.2008 C.3 1 RES1 0.0000 11 O -1.7354 -2.1426 2.1583 O.3 1 RES1 0.0000 12 C -2.5021 -2.8519 1.2121 C.3 1 RES1 0.0000 13 C 1.8461 0.2895 4.4450 C.3 1 RES1 0.0000 14 F 2.9969 -0.3818 4.2219 F 1 RES1 0.0000 15 O -0.4077 0.4440 3.6827 O.2 1 RES1 0.0000 16 F 2.1278 1.5885 4.2474 F 1 RES1 0.0000 17 F 1.5236 0.1221 5.7219 F 1 RES1 0.0000 18 H 3.2396 0.5226 2.0198 H 1 RES1 0.0000 19 H 1.5337 0.3054 -1.7357 H 1 RES1 0.0000 20 H -0.6865 -0.3723 -0.6945 H 1 RES1 0.0000 21 H -0.7550 -0.5227 1.7003 H 1 RES1 0.0000 22 H -0.2355 -2.8105 5.0650 H 1 RES1 0.0000 23 H -1.1392 -1.3479 4.5812 H 1 RES1 0.0000 24 H -2.1093 -3.4811 3.6836 H 1 RES1 0.0000 25 H -0.6002 -3.7528 2.7695 H 1 RES1 0.0000 26 H -2.8475 -2.1417 0.4600 H 1 RES1 0.0000 27 H -1.9071 -3.6364 0.7284 H 1 RES1 0.0000 28 H -3.3768 -3.3127 1.6844 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 7 1 8 4 5 1 9 4 18 1 10 5 6 1 11 6 19 1 12 7 8 1 13 7 13 1 14 7 15 1 15 8 9 1 16 9 10 1 17 9 22 1 18 9 23 1 19 10 11 1 20 10 24 1 21 10 25 1 22 11 12 1 23 12 26 1 24 12 27 1 25 12 28 1 26 13 14 1 27 13 16 1 28 13 17 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS5 R=i-Pr 27 27 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0053 0.0265 0.0023 N.pl3 1 RES1 0.0000 2 C -0.0029 0.0064 1.3350 C.2 1 RES1 0.0000 3 C 1.2583 -0.0277 1.9499 C.2 1 RES1 0.0000 4 N 2.3849 -0.0382 1.2555 N.2 1 RES1 0.0000 5 C 2.3148 -0.0174 -0.0801 C.2 1 RES1 0.0000 6 C 1.1066 0.0183 -0.7434 C.2 1 RES1 0.0000 7 C -1.4489 0.2137 1.8909 C.3 1 RES1 0.0000 8 C -1.4069 0.0782 3.4347 C.3 1 RES1 0.0000 9 F -0.7008 1.0763 3.9886 F 1 RES1 0.0000 10 O -1.8924 1.3329 1.4543 O.2 1 RES1 0.0000 11 O -2.1015 -0.9903 1.4044 O.3 1 RES1 0.0000 12 C -3.5214 -0.8717 1.2157 C.3 1 RES1 0.0000 13 C -4.1404 -2.1690 1.7053 C.3 1 RES1 0.0000 14 C -3.8065 -0.5996 -0.2541 C.3 1 RES1 0.0000 15 F -2.6313 0.0988 3.9568 F 1 RES1 0.0000 16 F -0.8152 -1.0684 3.8327 F 1 RES1 0.0000 17 H 1.3318 -0.0458 3.0300 H 1 RES1 0.0000 18 H 3.2461 -0.0270 -0.6317 H 1 RES1 0.0000 19 H 0.9979 0.0412 -1.8183 H 1 RES1 0.0000 20 H -0.9432 0.0976 -0.4097 H 1 RES1 0.0000 21 H -3.8856 -0.0297 1.8076 H 1 RES1 0.0000 22 H -4.8820 -0.5628 -0.4442 H 1 RES1 0.0000 23 H -3.3773 0.3645 -0.5366 H 1 RES1 0.0000 24 H -3.3779 -1.3971 -0.8700 H 1 RES1 0.0000 25 H -5.2259 -2.1444 1.5853 H 1 RES1 0.0000 26 H -3.7456 -3.0140 1.1354 H 1 RES1 0.0000 27 H -3.9066 -2.3234 2.7597 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 20 1 4 2 3 2 5 2 7 1 6 3 4 1 7 3 17 1 8 4 5 1 9 5 6 2 10 5 18 1 11 6 19 1 12 7 8 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 15 1 17 8 16 1 18 11 12 1 19 12 13 1 20 12 14 1 21 12 21 1 22 13 25 1 23 13 26 1 24 13 27 1 25 14 22 1 26 14 23 1 27 14 24 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS6 R=H 26 25 1 SMALL USER_CHARGES **** **** @ATOM 1 C -0.0402 -0.0394 0.1145 C.2 1 RES1 0.2900 2 C 0.1490 -0.1300 1.4910 C.2 1 RES1 0.4201 3 N 1.3695 -0.1878 2.0182 N.2 1 RES1 -0.6586 4 C 2.3858 -0.1522 1.1615 C.2 1 RES1 0.1764 5 C 2.1924 -0.0576 -0.2154 C.2 1 RES1 0.0731 6 N 0.9744 -0.0019 -0.7439 N.2 1 RES1 -0.4940 7 C -1.4525 0.0126 -0.4317 C.3 1 RES1 0.4241 8 O -2.3710 0.3770 0.3449 O.2 1 RES1 -0.9106 9 O -1.2863 1.1928 -1.6342 O.3 1 RES1 -0.6120 10 C -1.8001 -1.2147 -1.3196 C.3 1 RES1 1.0828 11 F -3.0485 -1.1129 -1.7818 F 1 RES1 -0.2860 12 F -0.9917 -1.3646 -2.3767 F 1 RES1 -0.3509 13 F -1.7172 -2.3230 -0.5830 F 1 RES1 -0.3469 14 O -3.5794 1.7686 -2.3244 O.2 1 RES1 -0.6819 15 H -0.7050 -0.1494 2.1575 H 1 RES1 0.1208 16 H 3.3865 -0.1963 1.5778 H 1 RES1 0.1368 17 H 3.0338 -0.0226 -0.8984 H 1 RES1 0.0836 18 H -2.2602 1.4409 -1.9661 H 1 RES1 0.4529 19 H -0.6674 0.9454 -2.3359 H 1 RES1 0.3484 20 C -4.6098 1.5693 -1.6716 C.2 1 RES1 1.1805 21 C -5.9489 1.9780 -2.2066 C.3 1 RES1 -1.0887 22 H -6.5373 1.0777 -2.3929 H 1 RES1 0.2601 23 H -6.4757 2.5660 -1.4551 H 1 RES1 0.2697 24 H -5.8282 2.5425 -3.1267 H 1 RES1 0.2617 25 O -4.6480 1.0034 -0.5106 O.3 1 RES1 -0.5952 26 H -3.7187 0.7050 -0.1663 H 1 RES1 0.4438 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 15 1 6 3 4 1 7 4 5 1 8 4 16 1 9 5 6 1 10 5 17 1 11 7 8 1 12 7 9 1 13 7 10 1 14 9 18 1 15 9 19 1 16 10 11 1 17 10 12 1 18 10 13 1 19 14 20 2 20 20 21 1 21 20 25 1 22 21 22 1 23 21 23 1 24 21 24 1 25 25 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS6 R=Bn 39 39 1 SMALL USER_CHARGES **** **** @ATOM 1 N 0.1351 -0.2545 -0.1122 N.2 1 RES1 -0.5897 2 C 0.0019 -0.1011 1.1993 C.2 1 RES1 0.4776 3 C 1.0985 0.0936 2.0435 C.2 1 RES1 0.3295 4 N 2.3366 0.1575 1.5667 N.2 1 RES1 -0.6441 5 C 2.4691 0.0172 0.2489 C.2 1 RES1 0.1330 6 C 1.3772 -0.1970 -0.5862 C.2 1 RES1 -0.0290 7 C -1.3859 -0.1407 1.8153 C.3 1 RES1 0.7551 8 C -2.2520 -1.3311 1.3231 C.3 1 RES1 0.8619 9 F -1.6729 -2.4727 1.7074 F 1 RES1 -0.3644 10 O -1.4299 0.0396 3.0772 O.2 1 RES1 -0.9558 11 O -2.2632 1.0459 1.0749 O.3 1 RES1 -0.4600 12 F -3.4573 -1.2639 1.9080 F 1 RES1 -0.2964 13 F -2.4440 -1.3895 0.0109 F 1 RES1 -0.3122 14 O -3.9694 1.8115 2.6402 O.2 1 RES1 -0.7089 15 C -4.2242 1.3051 3.7489 C.2 1 RES1 1.1906 16 O -3.4881 0.4342 4.3333 O.3 1 RES1 -0.6493 17 C -5.4745 1.6936 4.4790 C.3 1 RES1 -1.2276 18 H 0.9461 0.2058 3.1097 H 1 RES1 0.1922 19 H 3.4743 0.0712 -0.1562 H 1 RES1 0.1414 20 H 1.5062 -0.3224 -1.6561 H 1 RES1 0.1312 21 H -2.9906 1.3706 1.7998 H 1 RES1 0.5407 22 C -1.6891 2.1429 0.3366 C.3 1 RES1 -0.9257 23 H -5.2751 1.7730 5.5463 H 1 RES1 0.2809 24 H -5.8701 2.6231 4.0784 H 1 RES1 0.2628 25 H -6.2084 0.8976 4.3328 H 1 RES1 0.2937 26 H -2.6066 0.1916 3.7682 H 1 RES1 0.4710 27 H -2.5163 2.8436 0.1950 H 1 RES1 0.3469 28 C -0.5297 2.7958 1.0462 C.2 1 RES1 0.4673 29 H -1.3870 1.7501 -0.6333 H 1 RES1 0.3759 30 C 0.6386 3.0819 0.3436 C.2 1 RES1 -0.1154 31 C 1.7284 3.6527 0.9934 C.2 1 RES1 -0.1126 32 C 1.6554 3.9344 2.3525 C.2 1 RES1 0.0082 33 C 0.4842 3.6625 3.0557 C.2 1 RES1 -0.1557 34 C -0.6067 3.1009 2.4053 C.2 1 RES1 0.0669 35 H 0.7031 2.8367 -0.7119 H 1 RES1 0.1203 36 H 2.6389 3.8583 0.4431 H 1 RES1 0.0762 37 H 2.5093 4.3606 2.8651 H 1 RES1 0.0104 38 H 0.4248 3.8806 4.1153 H 1 RES1 0.0357 39 H -1.5092 2.8678 2.9600 H 1 RES1 -0.0231 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 18 1 7 4 5 1 8 5 6 1 9 5 19 1 10 6 20 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 12 1 16 8 13 1 17 11 21 1 18 11 22 1 19 14 15 2 20 15 16 1 21 15 17 1 22 16 26 1 23 17 23 1 24 17 24 1 25 17 25 1 26 22 27 1 27 22 28 1 28 22 29 1 29 28 30 1 30 28 34 1 31 30 31 1 32 30 35 1 33 31 32 1 34 31 36 1 35 32 33 1 36 32 37 1 37 33 34 1 38 33 38 1 39 34 39 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS6 R=2-ME 36 35 1 SMALL USER_CHARGES **** **** @ATOM 1 N 0.4697 -0.4727 0.1747 N.2 1 RES1 -0.5029 2 C 0.0921 -0.1854 1.4161 C.2 1 RES1 0.3314 3 C 1.0062 0.1912 2.4005 C.2 1 RES1 0.4834 4 N 2.3056 0.2993 2.1362 N.2 1 RES1 -0.6978 5 C 2.6821 0.0128 0.8927 C.2 1 RES1 0.1593 6 C 1.7701 -0.3782 -0.0843 C.2 1 RES1 0.0628 7 C -1.3772 -0.2845 1.7884 C.3 1 RES1 0.6232 8 C -2.1584 -1.3738 1.0070 C.3 1 RES1 0.9498 9 F -1.5803 -2.5614 1.2016 F 1 RES1 -0.3530 10 O -1.6210 -0.2528 3.0379 O.2 1 RES1 -1.0031 11 O -2.1134 1.0251 1.1156 O.3 1 RES1 -0.4637 12 F -3.4080 -1.4413 1.4764 F 1 RES1 -0.3233 13 F -2.2367 -1.1607 -0.3073 F 1 RES1 -0.3045 14 O -3.5254 2.1528 2.7472 O.2 1 RES1 -0.7014 15 C -4.0769 1.5397 3.6800 C.2 1 RES1 1.1337 16 O -3.7485 0.3612 4.0640 O.3 1 RES1 -0.6458 17 C -5.2004 2.1748 4.4420 C.3 1 RES1 -1.1828 18 H 0.6650 0.3961 3.4075 H 1 RES1 0.1226 19 H 3.7395 0.0933 0.6642 H 1 RES1 0.1321 20 H 2.0943 -0.6171 -1.0912 H 1 RES1 0.0935 21 H -2.6787 1.5361 1.8881 H 1 RES1 0.6174 22 C -1.5524 1.8476 0.0825 C.3 1 RES1 -0.4122 23 H -6.0528 1.4950 4.4531 H 1 RES1 0.2945 24 H -4.8833 2.3206 5.4759 H 1 RES1 0.2754 25 H -5.4717 3.1266 3.9943 H 1 RES1 0.2428 26 H -2.8651 0.0053 3.5763 H 1 RES1 0.4384 27 C -2.6304 2.8046 -0.3916 C.3 1 RES1 -0.4842 28 H -0.6894 2.3975 0.4663 H 1 RES1 0.2891 29 H -1.2385 1.1920 -0.7282 H 1 RES1 0.3611 30 O -2.0399 3.6059 -1.3813 O.3 1 RES1 -0.4264 31 H -3.4780 2.2344 -0.7956 H 1 RES1 0.3648 32 H -2.9951 3.4170 0.4449 H 1 RES1 0.4142 33 C -2.9422 4.5429 -1.9221 C.3 1 RES1 -0.4817 34 H -2.4021 5.1180 -2.6721 H 1 RES1 0.1518 35 H -3.7939 4.0404 -2.3962 H 1 RES1 0.2223 36 H -3.3168 5.2216 -1.1463 H 1 RES1 0.2193 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 18 1 7 4 5 1 8 5 6 1 9 5 19 1 10 6 20 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 12 1 16 8 13 1 17 11 21 1 18 11 22 1 19 14 15 2 20 15 16 1 21 15 17 1 22 16 26 1 23 17 23 1 24 17 24 1 25 17 25 1 26 22 27 1 27 22 28 1 28 22 29 1 29 27 30 1 30 27 31 1 31 27 32 1 32 30 33 1 33 33 34 1 34 33 35 1 35 33 36 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS6 R=i-Pr 35 34 1 SMALL USER_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.1509 2 C 0.0000 0.0000 1.3939 C.2 1 RES1 0.0387 3 N 1.1296 0.0000 2.0931 N.2 1 RES1 -0.4924 4 C 2.2570 -0.0008 1.3878 C.2 1 RES1 0.2497 5 C 2.2604 -0.0043 -0.0068 C.2 1 RES1 0.4519 6 N 1.1269 -0.0013 -0.7051 N.2 1 RES1 -0.6905 7 C 3.5996 -0.0376 2.1013 C.3 1 RES1 0.7367 8 O 4.6148 0.2493 1.4052 O.2 1 RES1 -0.9918 9 O 3.4483 1.0756 3.3611 O.3 1 RES1 -0.3915 10 C 2.8992 2.3933 3.0427 C.3 1 RES1 0.4832 11 C 1.8258 2.6884 4.0709 C.3 1 RES1 -1.3059 12 C 3.7415 -1.3103 2.9833 C.3 1 RES1 1.0119 13 F 4.9164 -1.3006 3.6243 F 1 RES1 -0.2757 14 C 4.0065 3.4323 2.9978 C.3 1 RES1 -1.2251 15 F 2.7841 -1.4737 3.8879 F 1 RES1 -0.3262 16 F 3.7283 -2.3764 2.1740 F 1 RES1 -0.3768 17 O 6.9032 0.4692 2.4211 O.3 1 RES1 -0.6377 18 C 6.8574 0.9828 3.6096 C.2 1 RES1 1.1765 19 O 5.8207 1.3256 4.1817 O.2 1 RES1 -0.7207 20 C 8.1954 1.1274 4.2720 C.3 1 RES1 -1.2186 21 H 3.1997 -0.0090 -0.5461 H 1 RES1 0.1283 22 H -0.9324 0.0031 -0.5547 H 1 RES1 0.1454 23 H -0.9297 0.0028 1.9529 H 1 RES1 0.0888 24 H 4.4196 1.1694 3.7036 H 1 RES1 0.4698 25 H 8.5636 0.1300 4.5206 H 1 RES1 0.2880 26 H 8.9044 1.5778 3.5780 H 1 RES1 0.2916 27 H 8.1024 1.7206 5.1774 H 1 RES1 0.2632 28 H 5.9627 0.3377 2.0091 H 1 RES1 0.4724 29 H 2.4562 2.3026 2.0497 H 1 RES1 0.4294 30 H 1.3325 3.6333 3.8325 H 1 RES1 0.3156 31 H 1.0874 1.8866 4.0780 H 1 RES1 0.2769 32 H 2.2708 2.7693 5.0652 H 1 RES1 0.3044 33 H 3.5741 4.3940 2.7150 H 1 RES1 0.3715 34 H 4.4843 3.5388 3.9737 H 1 RES1 0.3138 35 H 4.7640 3.1597 2.2608 H 1 RES1 0.1941 @BOND 1 1 2 1 2 1 6 1 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 21 1 11 7 8 1 12 7 9 1 13 7 12 1 14 9 10 1 15 9 24 1 16 10 11 1 17 10 14 1 18 10 29 1 19 11 30 1 20 11 31 1 21 11 32 1 22 12 13 1 23 12 15 1 24 12 16 1 25 14 33 1 26 14 34 1 27 14 35 1 28 17 18 1 29 17 28 1 30 18 19 2 31 18 20 1 32 20 25 1 33 20 26 1 34 20 27 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC2 R=H 21 20 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0934 0.0134 -0.0749 C.2 1 RES1 0.0000 2 C 0.0602 -0.3279 1.2772 C.2 1 RES1 0.0000 3 N 1.1747 -0.3909 1.9964 N.2 1 RES1 0.0000 4 C 2.3128 -0.1097 1.3635 C.2 1 RES1 0.0000 5 C 2.3431 0.2416 0.0189 C.2 1 RES1 0.0000 6 N 1.2243 0.3012 -0.7008 N.2 1 RES1 0.0000 7 C -1.1759 0.1023 -0.9125 C.3 1 RES1 0.0000 8 O -2.1554 0.6965 -0.1466 O.3 1 RES1 0.0000 9 O -0.9393 0.7900 -2.1037 O.3 1 RES1 0.0000 10 C -1.6345 -1.3201 -1.3119 C.3 1 RES1 0.0000 11 F -2.7553 -1.2669 -2.0420 F 1 RES1 0.0000 12 F -0.7024 -1.9442 -2.0360 F 1 RES1 0.0000 13 F -1.8869 -2.0707 -0.2362 F 1 RES1 0.0000 14 O -3.6398 1.5542 -2.2987 O.3 1 RES1 0.0000 15 H -0.8810 -0.5391 1.7708 H 1 RES1 0.0000 16 H 3.2272 -0.1598 1.9442 H 1 RES1 0.0000 17 H 3.2733 0.4801 -0.4836 H 1 RES1 0.0000 18 H -2.7869 1.5317 -2.7519 H 1 RES1 0.0000 19 H -2.8789 0.9829 -0.7399 H 1 RES1 0.0000 20 H -4.2029 0.9366 -2.7719 H 1 RES1 0.0000 21 H 0.0218 0.9003 -2.1913 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 15 1 6 3 4 1 7 4 5 1 8 4 16 1 9 5 6 1 10 5 17 1 11 7 8 1 12 7 9 1 13 7 10 1 14 8 19 1 15 9 21 1 16 10 11 1 17 10 12 1 18 10 13 1 19 14 18 1 20 14 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC2 R=Bu 33 32 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0014 -0.0044 -0.0007 C.2 1 RES1 0.0000 2 C -0.0018 -0.0053 1.3964 C.2 1 RES1 0.0000 3 N 1.1316 -0.0049 2.0911 N.2 1 RES1 0.0000 4 C 2.2602 -0.0019 1.3865 C.2 1 RES1 0.0000 5 C 2.2586 -0.0032 -0.0043 C.2 1 RES1 0.0000 6 N 1.1253 -0.0089 -0.7010 N.2 1 RES1 0.0000 7 C -1.3213 0.0001 -0.7693 C.3 1 RES1 0.0000 8 O -2.2665 0.5858 0.0456 O.3 1 RES1 0.0000 9 O -1.2630 0.7296 -1.9661 O.3 1 RES1 0.0000 10 C -0.6698 0.1803 -3.1584 C.3 1 RES1 0.0000 11 C -0.4725 1.3351 -4.1187 C.3 1 RES1 0.0000 12 C 0.1159 0.8708 -5.4495 C.3 1 RES1 0.0000 13 C 0.3236 2.0292 -6.4219 C.3 1 RES1 0.0000 14 C -1.7652 -1.4650 -1.0374 C.3 1 RES1 0.0000 15 F -2.8835 -1.4851 -1.7817 F 1 RES1 0.0000 16 F -0.8382 -2.1811 -1.6828 F 1 RES1 0.0000 17 F -2.0274 -2.0912 0.1077 F 1 RES1 0.0000 18 O -4.0443 1.3290 -1.9361 O.3 1 RES1 0.0000 19 H -0.9346 0.0029 1.9460 H 1 RES1 0.0000 20 H 3.1920 0.0008 1.9418 H 1 RES1 0.0000 21 H 3.1864 -0.0007 -0.5659 H 1 RES1 0.0000 22 H 0.2816 -0.2913 -2.9186 H 1 RES1 0.0000 23 H -1.3467 -0.5685 -3.5859 H 1 RES1 0.0000 24 H -3.1929 1.3860 -2.3905 H 1 RES1 0.0000 25 H -3.0582 0.8019 -0.4850 H 1 RES1 0.0000 26 H -4.5394 0.6442 -2.3926 H 1 RES1 0.0000 27 H -1.4327 1.8346 -4.2926 H 1 RES1 0.0000 28 H 0.1879 2.0698 -3.6483 H 1 RES1 0.0000 29 H 1.0709 0.3677 -5.2661 H 1 RES1 0.0000 30 H -0.5462 0.1247 -5.9016 H 1 RES1 0.0000 31 H 0.7469 1.6852 -7.3671 H 1 RES1 0.0000 32 H -0.6234 2.5292 -6.6398 H 1 RES1 0.0000 33 H 1.0032 2.7734 -5.9997 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 19 1 6 3 4 1 7 4 5 1 8 4 20 1 9 5 6 1 10 5 21 1 11 7 8 1 12 7 9 1 13 7 14 1 14 8 25 1 15 9 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 13 1 23 12 29 1 24 12 30 1 25 13 31 1 26 13 32 1 27 13 33 1 28 14 15 1 29 14 16 1 30 14 17 1 31 18 24 1 32 18 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC2 R=Bn 34 34 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0689 -0.1209 -0.0260 C.2 1 RES1 0.0000 2 C 0.0317 -0.0023 1.3606 C.2 1 RES1 0.0000 3 C 1.2906 0.0753 1.9526 C.2 1 RES1 0.0000 4 C 2.4408 0.0492 1.1704 C.2 1 RES1 0.0000 5 C 2.3349 -0.0523 -0.2121 C.2 1 RES1 0.0000 6 C 1.0789 -0.1415 -0.8081 C.2 1 RES1 0.0000 7 C -1.2078 0.0517 2.2182 C.3 1 RES1 0.0000 8 O -2.1917 0.9953 1.7671 O.3 1 RES1 0.0000 9 C -1.8338 2.3269 1.4732 C.3 1 RES1 0.0000 10 C -3.0296 3.1505 2.0139 C.3 1 RES1 0.0000 11 F -3.2680 2.9450 3.3038 F 1 RES1 0.0000 12 C -0.5341 2.8050 2.1089 C.2 1 RES1 0.0000 13 N -0.4221 2.6769 3.4250 N.2 1 RES1 0.0000 14 C 0.7295 3.0716 3.9621 C.2 1 RES1 0.0000 15 C 1.7584 3.5891 3.1825 C.2 1 RES1 0.0000 16 N 1.6410 3.7321 1.8643 N.2 1 RES1 0.0000 17 C 0.4910 3.3419 1.3248 C.2 1 RES1 0.0000 18 O -1.7451 2.5419 0.1093 O.3 1 RES1 0.0000 19 F -2.8252 4.4563 1.8304 F 1 RES1 0.0000 20 F -4.1433 2.8155 1.3387 F 1 RES1 0.0000 21 O -3.5928 0.5780 -0.5915 O.3 1 RES1 0.0000 22 H 0.3720 3.4374 0.2537 H 1 RES1 0.0000 23 H 2.6950 3.9000 3.6335 H 1 RES1 0.0000 24 H 0.8347 2.9722 5.0372 H 1 RES1 0.0000 25 H -0.9489 0.2713 3.2552 H 1 RES1 0.0000 26 H -1.7399 -0.9010 2.1886 H 1 RES1 0.0000 27 H -3.5622 0.4330 0.3640 H 1 RES1 0.0000 28 H -2.4400 2.0217 -0.3346 H 1 RES1 0.0000 29 H -4.5203 0.6623 -0.8248 H 1 RES1 0.0000 30 H 1.3690 0.1784 3.0307 H 1 RES1 0.0000 31 H 3.4154 0.1238 1.6380 H 1 RES1 0.0000 32 H 3.2280 -0.0599 -0.8256 H 1 RES1 0.0000 33 H 0.9947 -0.2230 -1.8853 H 1 RES1 0.0000 34 H -1.0484 -0.1729 -0.4907 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 34 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 30 1 8 4 5 1 9 4 31 1 10 5 6 1 11 5 32 1 12 6 33 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 18 1 20 10 11 1 21 10 19 1 22 10 20 1 23 12 13 1 24 12 17 1 25 13 14 1 26 14 15 1 27 14 24 1 28 15 16 1 29 15 23 1 30 16 17 1 31 17 22 1 32 18 28 1 33 21 27 1 34 21 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC2 R=2-ME 31 30 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0373 -0.3200 -0.0172 N.2 1 RES1 0.0000 2 C -0.1060 -0.2979 1.3112 C.2 1 RES1 0.0000 3 C 1.0214 -0.1085 2.1044 C.2 1 RES1 0.0000 4 N 2.2290 0.0591 1.5730 N.2 1 RES1 0.0000 5 C 2.2978 0.0404 0.2468 C.2 1 RES1 0.0000 6 C 1.1691 -0.1504 -0.5511 C.2 1 RES1 0.0000 7 C 3.6749 0.2405 -0.3757 C.3 1 RES1 0.0000 8 C 4.4243 -1.1203 -0.3833 C.3 1 RES1 0.0000 9 F 3.7771 -1.9956 -1.1508 F 1 RES1 0.0000 10 O 3.5142 0.6381 -1.6835 O.3 1 RES1 0.0000 11 O 4.4029 1.2383 0.2810 O.3 1 RES1 0.0000 12 C 5.2243 0.9913 1.4177 C.3 1 RES1 0.0000 13 C 5.9361 2.2961 1.6734 C.3 1 RES1 0.0000 14 O 6.7617 2.5701 0.5572 O.3 1 RES1 0.0000 15 C 7.4064 3.8236 0.6469 C.3 1 RES1 0.0000 16 F 5.6630 -0.9786 -0.8782 F 1 RES1 0.0000 17 F 4.5361 -1.6650 0.8349 F 1 RES1 0.0000 18 O 5.9690 1.8063 -2.1015 O.3 1 RES1 0.0000 19 H 1.2556 -0.1558 -1.6304 H 1 RES1 0.0000 20 H -1.0842 -0.4346 1.7597 H 1 RES1 0.0000 21 H 0.9479 -0.0922 3.1865 H 1 RES1 0.0000 22 H 4.6198 0.6964 2.2774 H 1 RES1 0.0000 23 H 5.9685 0.2192 1.2051 H 1 RES1 0.0000 24 H 6.1485 2.0501 -1.1765 H 1 RES1 0.0000 25 H 7.9985 3.9508 -0.2580 H 1 RES1 0.0000 26 H 6.6730 4.6346 0.7160 H 1 RES1 0.0000 27 H 8.0667 3.8589 1.5206 H 1 RES1 0.0000 28 H 5.2042 3.1029 1.8039 H 1 RES1 0.0000 29 H 6.5458 2.2159 2.5826 H 1 RES1 0.0000 30 H 4.3565 1.0548 -1.9716 H 1 RES1 0.0000 31 H 6.6826 1.2165 -2.3555 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 20 1 5 3 4 1 6 3 21 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 19 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 16 1 16 8 17 1 17 10 30 1 18 11 12 1 19 12 13 1 20 12 22 1 21 12 23 1 22 13 14 1 23 13 28 1 24 13 29 1 25 14 15 1 26 15 25 1 27 15 26 1 28 15 27 1 29 18 24 1 30 18 31 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC2 R=i-Pr 30 29 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0224 -0.0687 -0.0435 N.2 1 RES1 0.0000 2 C -0.0051 0.1083 1.2722 C.2 1 RES1 0.0000 3 C 1.1895 0.2307 1.9855 C.2 1 RES1 0.0000 4 N 2.3688 0.1983 1.3722 N.2 1 RES1 0.0000 5 C 2.3490 0.0279 0.0522 C.2 1 RES1 0.0000 6 C 1.1588 -0.1136 -0.6538 C.2 1 RES1 0.0000 7 C -1.3397 0.2285 1.9976 C.3 1 RES1 0.0000 8 C -2.4031 -0.7378 1.4056 C.3 1 RES1 0.0000 9 F -1.9258 -1.9733 1.2788 F 1 RES1 0.0000 10 O -1.1307 -0.1144 3.3134 O.3 1 RES1 0.0000 11 O -1.8870 1.5304 1.9623 O.3 1 RES1 0.0000 12 C -1.8367 2.3253 0.7514 C.3 1 RES1 0.0000 13 C -0.6732 3.2993 0.8393 C.3 1 RES1 0.0000 14 C -3.1801 3.0259 0.6594 C.3 1 RES1 0.0000 15 F -3.4592 -0.7921 2.2367 F 1 RES1 0.0000 16 F -2.8739 -0.3440 0.2192 F 1 RES1 0.0000 17 O -3.3131 1.2321 4.3637 O.3 1 RES1 0.0000 18 H 1.1768 0.3560 3.0604 H 1 RES1 0.0000 19 H 3.3057 -0.0004 -0.4583 H 1 RES1 0.0000 20 H 1.1566 -0.2650 -1.7276 H 1 RES1 0.0000 21 H -3.1773 1.7242 3.5424 H 1 RES1 0.0000 22 H -1.8907 0.1936 3.8469 H 1 RES1 0.0000 23 H -4.1692 0.8062 4.2730 H 1 RES1 0.0000 24 H -1.7111 1.6620 -0.1049 H 1 RES1 0.0000 25 H -0.6584 3.9424 -0.0435 H 1 RES1 0.0000 26 H -0.7779 3.9266 1.7274 H 1 RES1 0.0000 27 H 0.2832 2.7760 0.8968 H 1 RES1 0.0000 28 H -3.2169 3.6612 -0.2275 H 1 RES1 0.0000 29 H -3.9865 2.2932 0.5978 H 1 RES1 0.0000 30 H -3.3370 3.6568 1.5387 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 18 1 7 4 5 1 8 5 6 1 9 5 19 1 10 6 20 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 15 1 16 8 16 1 17 10 22 1 18 11 12 1 19 12 13 1 20 12 14 1 21 12 24 1 22 13 25 1 23 13 26 1 24 13 27 1 25 14 28 1 26 14 29 1 27 14 30 1 28 17 21 1 29 17 23 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=R2=Bu 45 44 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0006 -0.0010 0.0013 N.2 1 RES1 0.0000 2 C -0.0009 -0.0007 1.3280 C.2 1 RES1 0.0000 3 C 1.1860 -0.0008 2.0655 C.2 1 RES1 0.0000 4 N 2.3746 0.0057 1.4702 N.2 1 RES1 0.0000 5 C 2.3717 0.0126 0.1396 C.2 1 RES1 0.0000 6 C 1.1896 0.0097 -0.5930 C.2 1 RES1 0.0000 7 C -1.3502 -0.0021 2.0432 C.3 1 RES1 0.0000 8 C -1.8007 -1.4693 2.2837 C.3 1 RES1 0.0000 9 F -0.9637 -2.0910 3.1113 F 1 RES1 0.0000 10 O -1.1653 0.5881 3.2751 O.3 1 RES1 0.0000 11 O -2.3419 0.7169 1.3681 O.3 1 RES1 0.0000 12 C -3.0511 0.1652 0.2470 C.3 1 RES1 0.0000 13 C -3.8295 1.3063 -0.3757 C.3 1 RES1 0.0000 14 C -4.6578 0.8441 -1.5725 C.3 1 RES1 0.0000 15 C -5.4448 1.9889 -2.2054 C.3 1 RES1 0.0000 16 F -3.0231 -1.4918 2.8433 F 1 RES1 0.0000 17 F -1.8586 -2.1896 1.1580 F 1 RES1 0.0000 18 O -3.7229 1.2023 3.9886 O.3 1 RES1 0.0000 19 C -3.8204 2.5725 3.5850 C.3 1 RES1 0.0000 20 C -3.0544 3.4128 4.5867 C.3 1 RES1 0.0000 21 C -3.1068 4.9004 4.2459 C.3 1 RES1 0.0000 22 C -2.3333 5.7495 5.2516 C.3 1 RES1 0.0000 23 H 1.1594 0.0026 3.1479 H 1 RES1 0.0000 24 H 3.3352 0.0198 -0.3589 H 1 RES1 0.0000 25 H 1.2027 0.0147 -1.6775 H 1 RES1 0.0000 26 H -2.3503 -0.2646 -0.4679 H 1 RES1 0.0000 27 H -3.7343 -0.6186 0.5944 H 1 RES1 0.0000 28 H -4.1589 0.6502 3.3314 H 1 RES1 0.0000 29 H -2.0477 0.7545 3.6735 H 1 RES1 0.0000 30 H -4.4851 1.7510 0.3818 H 1 RES1 0.0000 31 H -3.1231 2.0838 -0.6828 H 1 RES1 0.0000 32 H -3.9944 0.3958 -2.3193 H 1 RES1 0.0000 33 H -5.3472 0.0540 -1.2564 H 1 RES1 0.0000 34 H -6.0301 1.6464 -3.0605 H 1 RES1 0.0000 35 H -6.1339 2.4336 -1.4830 H 1 RES1 0.0000 36 H -4.7722 2.7774 -2.5522 H 1 RES1 0.0000 37 H -3.4684 3.2398 5.5852 H 1 RES1 0.0000 38 H -2.0129 3.0737 4.6061 H 1 RES1 0.0000 39 H -2.6992 5.0567 3.2416 H 1 RES1 0.0000 40 H -4.1510 5.2299 4.2133 H 1 RES1 0.0000 41 H -2.3785 6.8101 4.9979 H 1 RES1 0.0000 42 H -2.7406 5.6264 6.2582 H 1 RES1 0.0000 43 H -1.2815 5.4545 5.2800 H 1 RES1 0.0000 44 H -3.3925 2.6881 2.5832 H 1 RES1 0.0000 45 H -4.8734 2.8748 3.5598 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 23 1 7 4 5 1 8 5 6 1 9 5 24 1 10 6 25 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 16 1 16 8 17 1 17 10 29 1 18 11 12 1 19 12 13 1 20 12 26 1 21 12 27 1 22 13 14 1 23 13 30 1 24 13 31 1 25 14 15 1 26 14 32 1 27 14 33 1 28 15 34 1 29 15 35 1 30 15 36 1 31 18 19 1 32 18 28 1 33 19 20 1 34 19 44 1 35 19 45 1 36 20 21 1 37 20 37 1 38 20 38 1 39 21 22 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 22 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=R2=Bn 47 48 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.2704 0.2902 0.2732 C.2 1 RES1 0.0000 2 C 0.2523 -0.0494 1.6289 C.2 1 RES1 0.0000 3 N 1.3651 -0.1524 2.3451 N.2 1 RES1 0.0000 4 C 2.5072 0.0690 1.6989 C.2 1 RES1 0.0000 5 C 2.5294 0.3907 0.3460 C.2 1 RES1 0.0000 6 N 1.4130 0.5085 -0.3694 N.2 1 RES1 0.0000 7 C -1.0644 -0.3301 2.3438 C.3 1 RES1 0.0000 8 O -2.0857 -0.2325 1.4159 O.3 1 RES1 0.0000 9 O -1.1116 -1.5422 3.0561 O.3 1 RES1 0.0000 10 C -0.2699 -2.6417 2.6748 C.3 1 RES1 0.0000 11 C -0.3057 -2.9681 1.2026 C.2 1 RES1 0.0000 12 C 0.8818 -3.0589 0.4798 C.2 1 RES1 0.0000 13 C 0.8594 -3.3491 -0.8810 C.2 1 RES1 0.0000 14 C -0.3561 -3.5471 -1.5257 C.2 1 RES1 0.0000 15 C -1.5465 -3.4634 -0.8064 C.2 1 RES1 0.0000 16 C -1.5222 -3.1791 0.5527 C.2 1 RES1 0.0000 17 C -1.3109 0.7387 3.4375 C.3 1 RES1 0.0000 18 F -2.5267 0.5470 3.9871 F 1 RES1 0.0000 19 F -0.4203 0.7066 4.4203 F 1 RES1 0.0000 20 F -1.3044 1.9643 2.9080 F 1 RES1 0.0000 21 O -3.8995 -1.7448 2.8325 O.3 1 RES1 0.0000 22 C -5.0739 -1.2698 3.4957 C.3 1 RES1 0.0000 23 C -5.8993 -0.4860 2.5114 C.2 1 RES1 0.0000 24 C -7.1408 -0.9472 2.0840 C.2 1 RES1 0.0000 25 C -7.8863 -0.2164 1.1622 C.2 1 RES1 0.0000 26 C -7.3877 0.9787 0.6580 C.2 1 RES1 0.0000 27 C -6.1439 1.4446 1.0792 C.2 1 RES1 0.0000 28 C -5.4055 0.7174 2.0032 C.2 1 RES1 0.0000 29 H -0.6524 0.3683 -0.2861 H 1 RES1 0.0000 30 H 3.4689 0.5619 -0.1690 H 1 RES1 0.0000 31 H 3.4246 -0.0131 2.2719 H 1 RES1 0.0000 32 H 0.7519 -2.4398 2.9995 H 1 RES1 0.0000 33 H -0.6612 -3.4742 3.2625 H 1 RES1 0.0000 34 H -3.1890 -1.8857 3.4711 H 1 RES1 0.0000 35 H -2.8745 -0.6845 1.7769 H 1 RES1 0.0000 36 H 1.8284 -2.8815 0.9820 H 1 RES1 0.0000 37 H 1.7872 -3.4062 -1.4377 H 1 RES1 0.0000 38 H -0.3783 -3.7626 -2.5874 H 1 RES1 0.0000 39 H -2.4949 -3.6160 -1.3077 H 1 RES1 0.0000 40 H -2.4502 -3.0957 1.1102 H 1 RES1 0.0000 41 H -5.6481 -2.1167 3.8823 H 1 RES1 0.0000 42 H -4.7853 -0.6285 4.3341 H 1 RES1 0.0000 43 H -4.4396 1.0834 2.3373 H 1 RES1 0.0000 44 H -5.7524 2.3767 0.6894 H 1 RES1 0.0000 45 H -7.9650 1.5478 -0.0610 H 1 RES1 0.0000 46 H -8.8525 -0.5832 0.8366 H 1 RES1 0.0000 47 H -7.5261 -1.8844 2.4718 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 29 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 31 1 9 5 6 1 10 5 30 1 11 7 8 1 12 7 9 1 13 7 17 1 14 8 35 1 15 9 10 1 16 10 11 1 17 10 32 1 18 10 33 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 36 1 23 13 14 1 24 13 37 1 25 14 15 1 26 14 38 1 27 15 16 1 28 15 39 1 29 16 40 1 30 17 18 1 31 17 19 1 32 17 20 1 33 21 22 1 34 21 34 1 35 22 23 1 36 22 41 1 37 22 42 1 38 23 24 1 39 23 28 1 40 24 25 1 41 24 47 1 42 25 26 1 43 25 46 1 44 26 27 1 45 26 45 1 46 27 28 1 47 27 44 1 48 28 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=R2=2-ME 41 40 1 SMALL NO_CHARGES **** **** @ATOM 1 C 2.2116 -0.0112 0.3575 C.2 1 RES1 0.0000 2 C 2.8757 -1.1174 0.8914 C.2 1 RES1 0.0000 3 N 4.1940 -1.1207 1.0656 N.2 1 RES1 0.0000 4 C 4.8414 -0.0152 0.7056 C.2 1 RES1 0.0000 5 C 4.1782 1.0855 0.1734 C.2 1 RES1 0.0000 6 N 2.8600 1.0888 -0.0056 N.2 1 RES1 0.0000 7 C 0.6977 -0.0312 0.1696 C.3 1 RES1 0.0000 8 O 0.1738 -0.9159 1.0785 O.3 1 RES1 0.0000 9 O 0.1108 1.2185 0.4069 O.3 1 RES1 0.0000 10 C 0.0609 2.2579 -0.5657 C.3 1 RES1 0.0000 11 C -0.9227 3.2615 -0.0176 C.3 1 RES1 0.0000 12 O -2.1954 2.6441 0.0437 O.3 1 RES1 0.0000 13 C -3.1806 3.4795 0.6133 C.3 1 RES1 0.0000 14 C 0.3769 -0.5404 -1.2664 C.3 1 RES1 0.0000 15 F -0.9154 -0.3818 -1.5631 F 1 RES1 0.0000 16 F 1.0861 0.1111 -2.2044 F 1 RES1 0.0000 17 F 0.6763 -1.8339 -1.3780 F 1 RES1 0.0000 18 O -2.4584 -0.0225 1.0594 O.3 1 RES1 0.0000 19 C -3.4521 -0.6304 0.2550 C.3 1 RES1 0.0000 20 C -3.3317 -2.1250 0.4418 C.3 1 RES1 0.0000 21 O -2.0749 -2.5123 -0.0565 O.3 1 RES1 0.0000 22 C -1.7195 -3.8306 0.2796 C.3 1 RES1 0.0000 23 H 2.3203 -1.9994 1.1845 H 1 RES1 0.0000 24 H 5.9174 -0.0030 0.8432 H 1 RES1 0.0000 25 H 4.7207 1.9798 -0.1140 H 1 RES1 0.0000 26 H 1.0463 2.7067 -0.7012 H 1 RES1 0.0000 27 H -0.3099 1.8921 -1.5253 H 1 RES1 0.0000 28 H -2.2535 0.8661 0.7240 H 1 RES1 0.0000 29 H -4.1138 2.9180 0.6311 H 1 RES1 0.0000 30 H -2.9093 3.7619 1.6367 H 1 RES1 0.0000 31 H -3.3162 4.3862 0.0130 H 1 RES1 0.0000 32 H -0.6147 3.5807 0.9859 H 1 RES1 0.0000 33 H -0.9627 4.1399 -0.6749 H 1 RES1 0.0000 34 H -0.8037 -0.8252 1.0618 H 1 RES1 0.0000 35 H -4.4544 -0.3051 0.5590 H 1 RES1 0.0000 36 H -3.3015 -0.3839 -0.8005 H 1 RES1 0.0000 37 H -4.1417 -2.6453 -0.0886 H 1 RES1 0.0000 38 H -3.4064 -2.3631 1.5128 H 1 RES1 0.0000 39 H -0.7321 -4.0131 -0.1417 H 1 RES1 0.0000 40 H -1.6767 -3.9614 1.3681 H 1 RES1 0.0000 41 H -2.4322 -4.5535 -0.1377 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 23 1 6 3 4 1 7 4 5 1 8 4 24 1 9 5 6 1 10 5 25 1 11 7 8 1 12 7 9 1 13 7 14 1 14 8 34 1 15 9 10 1 16 10 11 1 17 10 26 1 18 10 27 1 19 11 12 1 20 11 32 1 21 11 33 1 22 12 13 1 23 13 29 1 24 13 30 1 25 13 31 1 26 14 15 1 27 14 16 1 28 14 17 1 29 18 19 1 30 18 28 1 31 19 20 1 32 19 35 1 33 19 36 1 34 20 21 1 35 20 37 1 36 20 38 1 37 21 22 1 38 22 39 1 39 22 40 1 40 22 41 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=R2=i-Pr 39 38 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.0006 -0.0003 -0.0008 N.2 1 RES1 0.0000 2 C 0.0006 -0.0004 1.3304 C.2 1 RES1 0.0000 3 C 1.1808 -0.0003 2.0664 C.2 1 RES1 0.0000 4 N 2.3717 0.0160 1.4735 N.2 1 RES1 0.0000 5 C 2.3740 0.0233 0.1457 C.2 1 RES1 0.0000 6 C 1.1901 0.0037 -0.5950 C.2 1 RES1 0.0000 7 C 3.7174 0.1089 -0.5692 C.3 1 RES1 0.0000 8 C 4.8003 -0.7396 0.1545 C.3 1 RES1 0.0000 9 F 4.3464 -1.9555 0.4548 F 1 RES1 0.0000 10 O 3.5522 -0.4012 -1.8345 O.3 1 RES1 0.0000 11 O 4.2076 1.4285 -0.6848 O.3 1 RES1 0.0000 12 C 4.1103 2.3556 0.4227 C.3 1 RES1 0.0000 13 C 2.9042 3.2589 0.2199 C.3 1 RES1 0.0000 14 C 5.4187 3.1248 0.4341 C.3 1 RES1 0.0000 15 F 5.8595 -0.8923 -0.6571 F 1 RES1 0.0000 16 F 5.2570 -0.1739 1.2761 F 1 RES1 0.0000 17 O 5.4972 0.9779 -3.1353 O.3 1 RES1 0.0000 18 C 6.8884 0.8922 -3.4578 C.3 1 RES1 0.0000 19 C 7.1581 -0.5392 -3.8839 C.3 1 RES1 0.0000 20 C 7.7439 1.3185 -2.2744 C.3 1 RES1 0.0000 21 H 1.2207 -0.0080 -1.6768 H 1 RES1 0.0000 22 H -0.9643 -0.0041 1.8262 H 1 RES1 0.0000 23 H 1.1670 -0.0137 3.1508 H 1 RES1 0.0000 24 H 4.0085 1.7944 1.3521 H 1 RES1 0.0000 25 H 5.3467 1.6537 -2.4623 H 1 RES1 0.0000 26 H 4.3094 -0.1197 -2.3907 H 1 RES1 0.0000 27 H 5.4239 3.8551 1.2455 H 1 RES1 0.0000 28 H 6.2585 2.4412 0.5692 H 1 RES1 0.0000 29 H 5.5467 3.6619 -0.5104 H 1 RES1 0.0000 30 H 2.8557 4.0013 1.0197 H 1 RES1 0.0000 31 H 2.9853 3.7807 -0.7366 H 1 RES1 0.0000 32 H 1.9722 2.6905 0.2246 H 1 RES1 0.0000 33 H 7.0798 1.5639 -4.3034 H 1 RES1 0.0000 34 H 8.8039 1.2560 -2.5289 H 1 RES1 0.0000 35 H 7.5288 2.3525 -1.9892 H 1 RES1 0.0000 36 H 7.5491 0.6706 -1.4172 H 1 RES1 0.0000 37 H 8.1903 -0.6503 -4.2219 H 1 RES1 0.0000 38 H 6.9866 -1.2157 -3.0432 H 1 RES1 0.0000 39 H 6.4926 -0.8222 -4.7012 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 22 1 5 3 4 1 6 3 23 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 21 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 15 1 16 8 16 1 17 10 26 1 18 11 12 1 19 12 13 1 20 12 14 1 21 12 24 1 22 13 30 1 23 13 31 1 24 13 32 1 25 14 27 1 26 14 28 1 27 14 29 1 28 17 18 1 29 17 25 1 30 18 19 1 31 18 20 1 32 18 33 1 33 19 37 1 34 19 38 1 35 19 39 1 36 20 34 1 37 20 35 1 38 20 36 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=Bu R2=Bn 46 46 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0006 0.0001 0.0008 C.2 1 RES1 0.0000 2 C 0.0006 0.0008 1.3971 C.2 1 RES1 0.0000 3 C 1.2150 0.0014 2.0765 C.2 1 RES1 0.0000 4 C 2.4180 -0.0039 1.3749 C.2 1 RES1 0.0000 5 C 2.4109 -0.0013 -0.0145 C.2 1 RES1 0.0000 6 C 1.1987 0.0030 -0.7011 C.2 1 RES1 0.0000 7 C -1.3050 0.0020 2.1456 C.3 1 RES1 0.0000 8 O -2.0300 1.1813 1.7993 O.3 1 RES1 0.0000 9 O -3.0363 2.0209 -0.5805 O.3 1 RES1 0.0000 10 C -4.2628 1.3954 -0.5281 C.3 1 RES1 0.0000 11 C -4.0766 -0.0563 -1.0503 C.3 1 RES1 0.0000 12 F -3.3331 -0.7703 -0.1874 F 1 RES1 0.0000 13 C -5.1996 2.1529 -1.4680 C.2 1 RES1 0.0000 14 C -4.6794 2.8748 -2.5453 C.2 1 RES1 0.0000 15 N -5.4688 3.5472 -3.3772 N.2 1 RES1 0.0000 16 C -6.7747 3.4978 -3.1269 C.2 1 RES1 0.0000 17 C -7.2909 2.7780 -2.0548 C.2 1 RES1 0.0000 18 N -6.5028 2.0992 -1.2255 N.2 1 RES1 0.0000 19 O -4.6970 1.3902 0.8048 O.3 1 RES1 0.0000 20 C -5.7359 0.5008 1.2550 C.3 1 RES1 0.0000 21 C -6.1695 0.9933 2.6205 C.3 1 RES1 0.0000 22 C -7.2475 0.0995 3.2300 C.3 1 RES1 0.0000 23 C -7.6937 0.5914 4.6045 C.3 1 RES1 0.0000 24 F -5.2328 -0.7057 -1.2201 F 1 RES1 0.0000 25 F -3.4429 -0.0553 -2.2227 F 1 RES1 0.0000 26 H -3.6114 2.9085 -2.7195 H 1 RES1 0.0000 27 H -7.4296 4.0446 -3.7969 H 1 RES1 0.0000 28 H -8.3579 2.7467 -1.8625 H 1 RES1 0.0000 29 H -6.5701 0.5150 0.5554 H 1 RES1 0.0000 30 H -5.3368 -0.5181 1.3205 H 1 RES1 0.0000 31 H -2.9548 1.0995 2.0648 H 1 RES1 0.0000 32 H -2.4972 1.7382 0.1880 H 1 RES1 0.0000 33 H -5.3004 1.0326 3.2878 H 1 RES1 0.0000 34 H -6.5391 2.0182 2.5201 H 1 RES1 0.0000 35 H -8.1086 0.0611 2.5548 H 1 RES1 0.0000 36 H -6.8703 -0.9256 3.3101 H 1 RES1 0.0000 37 H -8.4653 -0.0538 5.0280 H 1 RES1 0.0000 38 H -6.8529 0.6124 5.3024 H 1 RES1 0.0000 39 H -8.0990 1.6043 4.5418 H 1 RES1 0.0000 40 H -1.1173 -0.0171 3.2233 H 1 RES1 0.0000 41 H -1.8903 -0.8833 1.8752 H 1 RES1 0.0000 42 H -0.9419 -0.0037 -0.5366 H 1 RES1 0.0000 43 H 1.1883 0.0052 -1.7846 H 1 RES1 0.0000 44 H 3.3455 -0.0011 -0.5628 H 1 RES1 0.0000 45 H 3.3577 -0.0031 1.9144 H 1 RES1 0.0000 46 H 1.2215 0.0112 3.1614 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 42 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 46 1 8 4 5 1 9 4 45 1 10 5 6 1 11 5 44 1 12 6 43 1 13 7 8 1 14 7 40 1 15 7 41 1 16 8 31 1 17 9 10 1 18 9 32 1 19 10 11 1 20 10 13 1 21 10 19 1 22 11 12 1 23 11 24 1 24 11 25 1 25 13 14 1 26 13 18 1 27 14 15 1 28 14 26 1 29 15 16 1 30 16 17 1 31 16 27 1 32 17 18 1 33 17 28 1 34 19 20 1 35 20 21 1 36 20 29 1 37 20 30 1 38 21 22 1 39 21 33 1 40 21 34 1 41 22 23 1 42 22 35 1 43 22 36 1 44 23 37 1 45 23 38 1 46 23 39 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=Bn R2=Bu 46 46 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0024 -0.0011 -0.0016 N.2 1 RES1 0.0000 2 C -0.0022 -0.0013 1.3242 C.2 1 RES1 0.0000 3 C 1.1832 -0.0017 2.0655 C.2 1 RES1 0.0000 4 N 2.3708 0.0288 1.4729 N.2 1 RES1 0.0000 5 C 2.3682 0.0428 0.1406 C.2 1 RES1 0.0000 6 C 1.1895 0.0144 -0.5947 C.2 1 RES1 0.0000 7 C -1.3479 0.0501 2.0392 C.3 1 RES1 0.0000 8 O -1.1883 -0.5074 3.2846 O.3 1 RES1 0.0000 9 O -1.8806 1.3601 2.1905 O.3 1 RES1 0.0000 10 C -1.4689 2.3897 1.2876 C.3 1 RES1 0.0000 11 C -0.0981 2.9287 1.6264 C.2 1 RES1 0.0000 12 C 0.8046 3.2458 0.6149 C.2 1 RES1 0.0000 13 C 2.0743 3.7241 0.9284 C.2 1 RES1 0.0000 14 C 2.4492 3.8814 2.2572 C.2 1 RES1 0.0000 15 C 1.5468 3.5717 3.2724 C.2 1 RES1 0.0000 16 C 0.2785 3.1006 2.9592 C.2 1 RES1 0.0000 17 C -2.4302 -0.7465 1.2643 C.3 1 RES1 0.0000 18 F -2.8437 -0.1191 0.1618 F 1 RES1 0.0000 19 F -2.0048 -1.9621 0.9265 F 1 RES1 0.0000 20 F -3.5106 -0.9021 2.0508 F 1 RES1 0.0000 21 O -3.2939 0.6581 4.5386 O.3 1 RES1 0.0000 22 C -4.6101 0.1243 4.6844 C.3 1 RES1 0.0000 23 C -4.5018 -1.2487 5.3172 C.3 1 RES1 0.0000 24 C -5.8689 -1.8866 5.5519 C.3 1 RES1 0.0000 25 C -5.7582 -3.2712 6.1853 C.3 1 RES1 0.0000 26 H 1.1524 -0.0187 3.1474 H 1 RES1 0.0000 27 H 3.3324 0.0718 -0.3559 H 1 RES1 0.0000 28 H 1.2035 0.0069 -1.6792 H 1 RES1 0.0000 29 H -1.5040 2.0331 0.2555 H 1 RES1 0.0000 30 H -2.2262 3.1675 1.4042 H 1 RES1 0.0000 31 H -3.2796 1.3339 3.8511 H 1 RES1 0.0000 32 H -1.9544 -0.2506 3.8429 H 1 RES1 0.0000 33 H 0.5200 3.0988 -0.4224 H 1 RES1 0.0000 34 H 2.7742 3.9577 0.1346 H 1 RES1 0.0000 35 H 3.4422 4.2377 2.5033 H 1 RES1 0.0000 36 H 1.8369 3.6906 4.3097 H 1 RES1 0.0000 37 H -0.4165 2.8314 3.7474 H 1 RES1 0.0000 38 H -5.0953 0.0486 3.7061 H 1 RES1 0.0000 39 H -5.2060 0.7911 5.3178 H 1 RES1 0.0000 40 H -3.8988 -1.8882 4.6635 H 1 RES1 0.0000 41 H -3.9623 -1.1575 6.2660 H 1 RES1 0.0000 42 H -6.4692 -1.2346 6.1956 H 1 RES1 0.0000 43 H -6.4030 -1.9603 4.5986 H 1 RES1 0.0000 44 H -6.7414 -3.7163 6.3480 H 1 RES1 0.0000 45 H -5.1848 -3.9457 5.5448 H 1 RES1 0.0000 46 H -5.2493 -3.2168 7.1509 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 26 1 7 4 5 1 8 5 6 1 9 5 27 1 10 6 28 1 11 7 8 1 12 7 9 1 13 7 17 1 14 8 32 1 15 9 10 1 16 10 11 1 17 10 29 1 18 10 30 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 33 1 23 13 14 1 24 13 34 1 25 14 15 1 26 14 35 1 27 15 16 1 28 15 36 1 29 16 37 1 30 17 18 1 31 17 19 1 32 17 20 1 33 21 22 1 34 21 31 1 35 22 23 1 36 22 38 1 37 22 39 1 38 23 24 1 39 23 40 1 40 23 41 1 41 24 25 1 42 24 42 1 43 24 43 1 44 25 44 1 45 25 45 1 46 25 46 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=H R2=Bn 33 32 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.0008 0.0002 -0.0004 N.2 1 RES1 0.0000 2 C 0.0008 0.0003 1.3320 C.2 1 RES1 0.0000 3 C 1.1782 0.0004 2.0707 C.2 1 RES1 0.0000 4 N 2.3667 -0.0108 1.4697 N.2 1 RES1 0.0000 5 C 2.3682 -0.0197 0.1454 C.2 1 RES1 0.0000 6 C 1.1870 -0.0081 -0.5970 C.2 1 RES1 0.0000 7 C 3.7369 -0.0196 -0.5239 C.3 1 RES1 0.0000 8 C 4.0747 -1.4499 -1.0066 C.3 1 RES1 0.0000 9 F 3.1603 -1.9005 -1.8714 F 1 RES1 0.0000 10 O 3.6871 0.8220 -1.6126 O.3 1 RES1 0.0000 11 O 4.7350 0.3411 0.3828 O.3 1 RES1 0.0000 12 F 5.2615 -1.4720 -1.6246 F 1 RES1 0.0000 13 F 4.1273 -2.3089 0.0148 F 1 RES1 0.0000 14 O 6.3426 1.3261 -1.7193 O.3 1 RES1 0.0000 15 C 7.3732 0.5824 -2.3680 C.3 1 RES1 0.0000 16 C 6.9955 0.4152 -3.8263 C.3 1 RES1 0.0000 17 C 8.0559 -0.3489 -4.6152 C.3 1 RES1 0.0000 18 C 7.6737 -0.5145 -6.0840 C.3 1 RES1 0.0000 19 H 1.2163 0.0043 -1.6801 H 1 RES1 0.0000 20 H -0.9641 0.0060 1.8268 H 1 RES1 0.0000 21 H 1.1670 0.0121 3.1544 H 1 RES1 0.0000 22 H 6.3790 1.1868 -0.7657 H 1 RES1 0.0000 23 H 4.6097 1.0288 -1.8780 H 1 RES1 0.0000 24 H 8.3236 1.1209 -2.2798 H 1 RES1 0.0000 25 H 7.4844 -0.3982 -1.8940 H 1 RES1 0.0000 26 H 6.0378 -0.1138 -3.8810 H 1 RES1 0.0000 27 H 6.8419 1.4064 -4.2660 H 1 RES1 0.0000 28 H 9.0139 0.1769 -4.5415 H 1 RES1 0.0000 29 H 8.2057 -1.3342 -4.1610 H 1 RES1 0.0000 30 H 8.4384 -1.0629 -6.6370 H 1 RES1 0.0000 31 H 6.7320 -1.0604 -6.1803 H 1 RES1 0.0000 32 H 7.5444 0.4590 -6.5634 H 1 RES1 0.0000 33 H 4.3421 0.3188 1.2704 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 20 1 5 3 4 1 6 3 21 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 19 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 12 1 16 8 13 1 17 10 23 1 18 11 33 1 19 14 15 1 20 14 22 1 21 15 16 1 22 15 24 1 23 15 25 1 24 16 17 1 25 16 26 1 26 16 27 1 27 17 18 1 28 17 28 1 29 17 29 1 30 18 30 1 31 18 31 1 32 18 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=H R2=Bn 34 34 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.3237 -0.3153 -0.0697 N.2 1 RES1 0.0000 2 C 0.1432 0.0724 1.1836 C.2 1 RES1 0.0000 3 C 1.2097 0.2515 2.0650 C.2 1 RES1 0.0000 4 N 2.4612 0.0251 1.6835 N.2 1 RES1 0.0000 5 C 2.6406 -0.3737 0.4250 C.2 1 RES1 0.0000 6 C 1.5783 -0.5395 -0.4560 C.2 1 RES1 0.0000 7 C -1.2974 0.3387 1.6027 C.3 1 RES1 0.0000 8 C -1.8219 -0.8542 2.4353 C.3 1 RES1 0.0000 9 F -1.7660 -1.9944 1.7435 F 1 RES1 0.0000 10 O -2.1323 0.4345 0.4896 O.3 1 RES1 0.0000 11 O -1.3163 1.4762 2.3795 O.3 1 RES1 0.0000 12 F -1.1112 -1.0193 3.5552 F 1 RES1 0.0000 13 F -3.0978 -0.6540 2.7935 F 1 RES1 0.0000 14 O -3.9292 2.0570 1.9177 O.3 1 RES1 0.0000 15 C -5.0918 1.7953 2.7040 C.3 1 RES1 0.0000 16 C -4.8964 2.4144 4.0615 C.2 1 RES1 0.0000 17 C -3.9112 1.9124 4.9141 C.2 1 RES1 0.0000 18 C -3.7048 2.4840 6.1627 C.2 1 RES1 0.0000 19 C -4.4862 3.5613 6.5746 C.2 1 RES1 0.0000 20 C -5.4700 4.0645 5.7319 C.2 1 RES1 0.0000 21 C -5.6705 3.4934 4.4779 C.2 1 RES1 0.0000 22 H 1.0363 0.5910 3.0793 H 1 RES1 0.0000 23 H 3.6599 -0.5614 0.1059 H 1 RES1 0.0000 24 H 1.7365 -0.8523 -1.4815 H 1 RES1 0.0000 25 H -3.9088 1.4816 1.1426 H 1 RES1 0.0000 26 H -2.2365 1.8152 2.4086 H 1 RES1 0.0000 27 H -5.9733 2.2243 2.2184 H 1 RES1 0.0000 28 H -5.2344 0.7145 2.8025 H 1 RES1 0.0000 29 H -1.6201 0.1504 -0.2849 H 1 RES1 0.0000 30 H -3.3087 1.0679 4.5960 H 1 RES1 0.0000 31 H -2.9375 2.0881 6.8173 H 1 RES1 0.0000 32 H -4.3268 4.0058 7.5498 H 1 RES1 0.0000 33 H -6.0787 4.9038 6.0467 H 1 RES1 0.0000 34 H -6.4321 3.8923 3.8163 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 22 1 7 4 5 1 8 5 6 1 9 5 23 1 10 6 24 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 12 1 16 8 13 1 17 10 29 1 18 11 26 1 19 14 15 1 20 14 25 1 21 15 16 1 22 15 27 1 23 15 28 1 24 16 17 1 25 16 21 1 26 17 18 1 27 17 30 1 28 18 19 1 29 18 31 1 30 19 20 1 31 19 32 1 32 20 21 1 33 20 33 1 34 21 34 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=H R2=2-ME 31 30 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0005 0.0005 0.0008 C.2 1 RES1 0.0000 2 N 0.0003 0.0005 1.3321 N.2 1 RES1 0.0000 3 C 1.1816 0.0001 1.9316 C.2 1 RES1 0.0000 4 C 2.3768 0.0069 1.2130 C.2 1 RES1 0.0000 5 N 2.3800 0.0046 -0.1152 N.2 1 RES1 0.0000 6 C 1.1915 -0.0019 -0.7165 C.2 1 RES1 0.0000 7 C 1.1589 0.0087 3.4547 C.3 1 RES1 0.0000 8 O -0.1000 0.3938 3.9264 O.3 1 RES1 0.0000 9 C 1.4035 -1.4237 3.9835 C.3 1 RES1 0.0000 10 F 0.4636 -2.2665 3.5470 F 1 RES1 0.0000 11 O 2.1546 0.8432 3.8956 O.3 1 RES1 0.0000 12 F 2.5901 -1.8925 3.5811 F 1 RES1 0.0000 13 F 1.3897 -1.4421 5.3179 F 1 RES1 0.0000 14 O 2.4500 1.0818 6.5552 O.3 1 RES1 0.0000 15 C 3.8071 1.2614 6.9023 C.3 1 RES1 0.0000 16 C 1.5482 1.4972 7.5673 C.3 1 RES1 0.0000 17 C 0.1313 1.3658 7.0511 C.3 1 RES1 0.0000 18 O -0.1327 2.3117 6.0406 O.3 1 RES1 0.0000 19 H 3.3299 0.0241 1.7276 H 1 RES1 0.0000 20 H 1.1856 -0.0041 -1.8009 H 1 RES1 0.0000 21 H -0.9614 0.0055 -0.4986 H 1 RES1 0.0000 22 H -0.1406 1.8546 5.1919 H 1 RES1 0.0000 23 H 2.1481 0.9151 4.8775 H 1 RES1 0.0000 24 H -0.5542 1.5439 7.8855 H 1 RES1 0.0000 25 H -0.0286 0.3444 6.6890 H 1 RES1 0.0000 26 H 1.6903 0.8714 8.4586 H 1 RES1 0.0000 27 H 1.7482 2.5439 7.8281 H 1 RES1 0.0000 28 H 4.4070 0.9198 6.0596 H 1 RES1 0.0000 29 H 4.0205 2.3176 7.0980 H 1 RES1 0.0000 30 H 4.0586 0.6702 7.7894 H 1 RES1 0.0000 31 H -0.7236 0.3350 3.1832 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 21 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 20 1 11 7 8 1 12 7 9 1 13 7 11 1 14 8 31 1 15 9 10 1 16 9 12 1 17 9 13 1 18 11 23 1 19 14 15 1 20 14 16 1 21 15 28 1 22 15 29 1 23 15 30 1 24 16 17 1 25 16 26 1 26 16 27 1 27 17 18 1 28 17 24 1 29 17 25 1 30 18 22 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC3 R1=H R2=i-Pr 30 29 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.0071 -0.5470 0.0817 N.2 1 RES1 0.0000 2 C -0.1130 -0.2457 1.3741 C.2 1 RES1 0.0000 3 C 0.9667 0.1859 2.1353 C.2 1 RES1 0.0000 4 N 2.1804 0.3069 1.6005 N.2 1 RES1 0.0000 5 C 2.3032 -0.0005 0.3182 C.2 1 RES1 0.0000 6 C 1.2176 -0.4231 -0.4496 C.2 1 RES1 0.0000 7 C 3.6960 0.1563 -0.2794 C.3 1 RES1 0.0000 8 C 4.3702 -1.2318 -0.3867 C.3 1 RES1 0.0000 9 F 3.6503 -2.0646 -1.1455 F 1 RES1 0.0000 10 O 3.5681 0.6917 -1.5414 O.3 1 RES1 0.0000 11 O 4.5088 0.9326 0.5484 O.3 1 RES1 0.0000 12 F 5.5835 -1.1269 -0.9404 F 1 RES1 0.0000 13 F 4.5140 -1.7975 0.8148 F 1 RES1 0.0000 14 O 6.0458 1.7553 -1.6791 O.3 1 RES1 0.0000 15 C 7.2954 1.1875 -2.0907 C.3 1 RES1 0.0000 16 C 8.3970 2.2324 -1.9997 C.3 1 RES1 0.0000 17 C 7.0902 0.6789 -3.5047 C.3 1 RES1 0.0000 18 H 1.3416 -0.6497 -1.5019 H 1 RES1 0.0000 19 H -1.0984 -0.3453 1.8158 H 1 RES1 0.0000 20 H 0.8554 0.4393 3.1832 H 1 RES1 0.0000 21 H 6.0310 1.8652 -0.7203 H 1 RES1 0.0000 22 H 4.4471 1.0339 -1.8155 H 1 RES1 0.0000 23 H 7.5299 0.3433 -1.4333 H 1 RES1 0.0000 24 H 8.0101 0.2343 -3.8889 H 1 RES1 0.0000 25 H 6.3027 -0.0766 -3.5268 H 1 RES1 0.0000 26 H 6.8022 1.5062 -4.1580 H 1 RES1 0.0000 27 H 9.3557 1.8070 -2.3047 H 1 RES1 0.0000 28 H 8.1628 3.0771 -2.6514 H 1 RES1 0.0000 29 H 8.5001 2.6032 -0.9771 H 1 RES1 0.0000 30 H 4.0522 1.0222 1.4006 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 19 1 5 3 4 1 6 3 20 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 18 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 12 1 16 8 13 1 17 10 22 1 18 11 30 1 19 14 15 1 20 14 21 1 21 15 16 1 22 15 17 1 23 15 23 1 24 16 27 1 25 16 28 1 26 16 29 1 27 17 24 1 28 17 25 1 29 17 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=H 18 18 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.0441 -0.0359 -0.0320 N.2 1 RES1 0.0000 2 C -0.0149 0.0534 1.3125 C.2 1 RES1 0.0000 3 C 1.1110 0.0609 2.0924 C.2 1 RES1 0.0000 4 N 2.3034 -0.0507 1.4649 N.pl3 1 RES1 0.0000 5 C 2.4235 -0.1207 0.1453 C.2 1 RES1 0.0000 6 C 1.2264 -0.0997 -0.6025 C.2 1 RES1 0.0000 7 C 3.8399 0.0730 -0.4559 C.3 1 RES1 0.0000 8 C 4.1963 -1.1659 -1.3163 C.3 1 RES1 0.0000 9 F 3.3523 -1.2765 -2.3568 F 1 RES1 0.0000 10 O 3.8344 1.1985 -1.0644 O.2 1 RES1 0.0000 11 O 4.7241 -0.0235 0.7013 O.3 1 RES1 0.0000 12 F 5.4317 -1.0911 -1.7946 F 1 RES1 0.0000 13 F 4.0882 -2.3123 -0.6154 F 1 RES1 0.0000 14 H 1.2853 -0.1261 -1.6837 H 1 RES1 0.0000 15 H -0.9970 0.1257 1.7614 H 1 RES1 0.0000 16 H 1.1127 0.1427 3.1696 H 1 RES1 0.0000 17 H 5.3292 0.7158 0.5678 H 1 RES1 0.0000 18 H 3.2056 -0.0503 1.9564 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 15 1 5 3 4 1 6 3 16 1 7 4 5 1 8 4 18 1 9 5 6 2 10 5 7 1 11 6 14 1 12 7 8 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 12 1 17 8 13 1 18 11 17 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=H Explicit Solvent Molecule, SMD optimized 24 23 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.1695 0.0188 -0.1304 C.1 1 RES1 0.0000 2 C -0.1010 0.0178 5.7646 C.3 1 RES1 0.0000 3 C 0.6725 -0.0067 -1.4932 C.3 1 RES1 0.0000 4 N -2.6055 -3.6407 6.3572 N.2 1 RES1 0.0000 5 H -0.1007 -0.3953 -2.1564 H 1 RES1 0.0000 6 F 0.4137 -0.7047 6.7762 F 1 RES1 0.0000 7 H 1.5523 -0.6487 -1.5409 H 1 RES1 0.0000 8 F 0.8594 0.8519 5.3513 F 1 RES1 0.0000 9 H 0.9411 1.0048 -1.7983 H 1 RES1 0.0000 10 F -1.0797 0.7769 6.3001 F 1 RES1 0.0000 11 N -0.2278 0.0381 0.9471 N.1 1 RES1 0.0000 12 C -1.7665 -1.7503 5.1749 C.2 1 RES1 0.0000 13 C -0.5964 -0.8970 4.6043 C.3 1 RES1 0.0000 14 N -3.0156 -1.4504 4.8254 N.pl3 1 RES1 0.0000 15 C -4.0753 -2.1868 5.1864 C.2 1 RES1 0.0000 16 C -3.8393 -3.2961 5.9747 C.2 1 RES1 0.0000 17 H -3.1300 -0.6240 4.2271 H 1 RES1 0.0000 18 H -5.0505 -1.8752 4.8403 H 1 RES1 0.0000 19 H -4.6638 -3.9191 6.2973 H 1 RES1 0.0000 20 C -1.5873 -2.8911 5.9593 C.2 1 RES1 0.0000 21 H -0.7905 -0.0778 2.8457 H 1 RES1 0.0000 22 H -0.5859 -3.1854 6.2491 H 1 RES1 0.0000 23 O -1.2310 0.0336 3.7054 O.3 1 RES1 0.0000 24 O 0.3409 -1.6366 4.1120 O.2 1 RES1 0.0000 @BOND 1 1 3 1 2 1 11 3 3 2 6 1 4 2 8 1 5 2 10 1 6 2 13 1 7 3 5 1 8 3 7 1 9 3 9 1 10 4 16 1 11 4 20 1 12 12 13 1 13 12 14 1 14 12 20 2 15 13 23 1 16 13 24 1 17 14 15 1 18 14 17 1 19 15 16 2 20 15 18 1 21 16 19 1 22 20 22 1 23 21 23 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=H 2 Explicit Solvent Molecules, SMD optimized 30 28 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.1020 -0.2381 0.0486 N.pl3 1 RES1 0.0000 2 C -0.4583 0.1329 6.8251 C.3 1 RES1 0.0000 3 C 3.3939 0.0534 0.4926 C.3 1 RES1 0.0000 4 H 0.1503 0.9142 7.2813 H 1 RES1 0.0000 5 F 3.7777 1.1183 -0.2338 F 1 RES1 0.0000 6 H -0.5407 -0.7110 7.5104 H 1 RES1 0.0000 7 F 3.1892 -0.9524 -0.3842 F 1 RES1 0.0000 8 H -1.4529 0.5228 6.6062 H 1 RES1 0.0000 9 F 4.4339 -0.2965 1.2556 F 1 RES1 0.0000 10 C 0.1697 -0.3057 5.5905 C.1 1 RES1 0.0000 11 C 0.9877 0.7081 0.3510 C.2 1 RES1 0.0000 12 N 0.6651 -0.6387 4.6090 N.1 1 RES1 0.0000 13 H -0.2942 2.5504 4.9503 H 1 RES1 0.0000 14 N -0.2942 2.2523 -0.9325 N.2 1 RES1 0.0000 15 C 0.0961 2.6579 3.9374 C.3 1 RES1 0.0000 16 C 0.7568 1.9807 -0.1712 C.2 1 RES1 0.0000 17 H 1.1106 2.2631 3.8592 H 1 RES1 0.0000 18 C -0.9847 -0.0096 -0.6994 C.2 1 RES1 0.0000 19 H 0.0876 3.7123 3.6570 H 1 RES1 0.0000 20 C -1.1613 1.2689 -1.1919 C.2 1 RES1 0.0000 21 C -0.7364 1.9098 3.0097 C.1 1 RES1 0.0000 22 H 1.4462 2.7816 0.0671 H 1 RES1 0.0000 23 N -1.3915 1.3198 2.2703 N.1 1 RES1 0.0000 24 C 2.1381 0.3828 1.3501 C.3 1 RES1 0.0000 25 H -1.6629 -0.8331 -0.8713 H 1 RES1 0.0000 26 H 0.2606 -1.1605 0.4685 H 1 RES1 0.0000 27 H -2.0241 1.5004 -1.8033 H 1 RES1 0.0000 28 H 1.5030 -0.7132 2.8224 H 1 RES1 0.0000 29 O 1.7981 -0.8978 1.9139 O.3 1 RES1 0.0000 30 O 2.3346 1.3538 2.1814 O.2 1 RES1 0.0000 @BOND 1 1 11 1 2 1 18 1 3 1 26 1 4 2 4 1 5 2 6 1 6 2 8 1 7 2 10 1 8 3 5 1 9 3 7 1 10 3 9 1 11 3 24 1 12 10 12 3 13 11 16 2 14 11 24 1 15 13 15 1 16 14 16 1 17 14 20 1 18 15 17 1 19 15 19 1 20 15 21 1 21 16 22 1 22 18 20 2 23 18 25 1 24 20 27 1 25 21 23 3 26 24 29 1 27 24 30 1 28 28 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=Bu 30 30 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0031 -0.0040 0.0006 C.2 1 RES1 0.0000 2 C -0.0033 -0.0052 1.4119 C.2 1 RES1 0.0000 3 N 1.1086 -0.0044 2.1128 N.2 1 RES1 0.0000 4 C 2.2828 0.0443 1.4507 C.2 1 RES1 0.0000 5 C 2.3480 0.0730 0.0826 C.2 1 RES1 0.0000 6 N 1.1807 0.0239 -0.5968 N.pl3 1 RES1 0.0000 7 C -1.2559 0.2573 -0.8766 C.3 1 RES1 0.0000 8 O -1.7287 1.3877 -0.5192 O.2 1 RES1 0.0000 9 O -0.7219 0.1301 -2.2341 O.3 1 RES1 0.0000 10 C -1.3570 0.9854 -3.1916 C.3 1 RES1 0.0000 11 C -1.1011 0.4017 -4.5681 C.3 1 RES1 0.0000 12 C -1.7539 -0.9656 -4.7624 C.3 1 RES1 0.0000 13 C -1.4683 -1.5535 -6.1416 C.3 1 RES1 0.0000 14 C -2.2175 -0.9558 -0.7444 C.3 1 RES1 0.0000 15 F -3.2552 -0.8528 -1.5727 F 1 RES1 0.0000 16 F -1.5976 -2.1240 -1.0089 F 1 RES1 0.0000 17 F -2.6955 -1.0544 0.5067 F 1 RES1 0.0000 18 H -0.9524 0.0032 1.9342 H 1 RES1 0.0000 19 H 3.1863 0.0665 2.0461 H 1 RES1 0.0000 20 H 3.2639 0.1255 -0.4880 H 1 RES1 0.0000 21 H 1.1067 0.0391 -1.6235 H 1 RES1 0.0000 22 H -2.4279 1.0314 -2.9814 H 1 RES1 0.0000 23 H -0.9577 1.9981 -3.0951 H 1 RES1 0.0000 24 H -1.4842 1.1060 -5.3151 H 1 RES1 0.0000 25 H -0.0197 0.3247 -4.7355 H 1 RES1 0.0000 26 H -1.3992 -1.6438 -3.9815 H 1 RES1 0.0000 27 H -2.8345 -0.8656 -4.6161 H 1 RES1 0.0000 28 H -1.9456 -2.5271 -6.2680 H 1 RES1 0.0000 29 H -1.8366 -0.8947 -6.9327 H 1 RES1 0.0000 30 H -0.3936 -1.6856 -6.2946 H 1 RES1 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 18 1 6 3 4 1 7 4 5 2 8 4 19 1 9 5 6 1 10 5 20 1 11 6 21 1 12 7 8 1 13 7 9 1 14 7 14 1 15 9 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 11 24 1 21 11 25 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 28 1 26 13 29 1 27 13 30 1 28 14 15 1 29 14 16 1 30 14 17 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=Bu Explicit Solvent Molecule, SMD optimized 36 35 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0788 -0.0209 -0.0055 C.2 1 RES1 0.0000 2 C -0.3932 0.2384 1.3269 C.2 1 RES1 0.0000 3 N 0.5008 0.7110 2.1878 N.2 1 RES1 0.0000 4 C 1.7365 0.9570 1.7469 C.2 1 RES1 0.0000 5 C 2.0981 0.7342 0.4301 C.2 1 RES1 0.0000 6 N 1.1690 0.2409 -0.3956 N.pl3 1 RES1 0.0000 7 C -1.1255 -0.5331 -1.0409 C.3 1 RES1 0.0000 8 O -2.3140 -0.1169 -0.7788 O.2 1 RES1 0.0000 9 O -0.5545 -0.2300 -2.3445 O.3 1 RES1 0.0000 10 C -0.8376 1.0789 -2.8279 C.3 1 RES1 0.0000 11 C -0.6595 1.0822 -4.3352 C.3 1 RES1 0.0000 12 C -1.6682 0.1896 -5.0549 C.3 1 RES1 0.0000 13 C -1.4551 0.1791 -6.5660 C.3 1 RES1 0.0000 14 C -1.0167 -2.0882 -1.0487 C.3 1 RES1 0.0000 15 F -1.8282 -2.6338 -1.9605 F 1 RES1 0.0000 16 F 0.2279 -2.5441 -1.3034 F 1 RES1 0.0000 17 F -1.3680 -2.5977 0.1458 F 1 RES1 0.0000 18 N 2.6280 0.4674 -2.8409 N.1 1 RES1 0.0000 19 C 3.1487 0.6907 -3.8398 C.1 1 RES1 0.0000 20 C 3.7934 0.9760 -5.1089 C.3 1 RES1 0.0000 21 H -1.4037 0.0572 1.6720 H 1 RES1 0.0000 22 H 2.4597 1.3486 2.4507 H 1 RES1 0.0000 23 H 3.0784 0.9340 0.0187 H 1 RES1 0.0000 24 H 1.4258 0.0944 -1.3889 H 1 RES1 0.0000 25 H -1.8634 1.3458 -2.5604 H 1 RES1 0.0000 26 H -0.1591 1.8042 -2.3554 H 1 RES1 0.0000 27 H -0.7627 2.1148 -4.6876 H 1 RES1 0.0000 28 H 0.3591 0.7603 -4.5777 H 1 RES1 0.0000 29 H -1.5895 -0.8279 -4.6612 H 1 RES1 0.0000 30 H -2.6811 0.5388 -4.8251 H 1 RES1 0.0000 31 H -2.1827 -0.4622 -7.0694 H 1 RES1 0.0000 32 H -1.5509 1.1861 -6.9827 H 1 RES1 0.0000 33 H -0.4557 -0.1903 -6.8150 H 1 RES1 0.0000 34 H 3.1143 0.7164 -5.9219 H 1 RES1 0.0000 35 H 4.0364 2.0375 -5.1598 H 1 RES1 0.0000 36 H 4.7067 0.3867 -5.1924 H 1 RES1 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 21 1 6 3 4 1 7 4 5 2 8 4 22 1 9 5 6 1 10 5 23 1 11 6 24 1 12 7 8 1 13 7 9 1 14 7 14 1 15 9 10 1 16 10 11 1 17 10 25 1 18 10 26 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 13 1 23 12 29 1 24 12 30 1 25 13 31 1 26 13 32 1 27 13 33 1 28 14 15 1 29 14 16 1 30 14 17 1 31 18 19 3 32 19 20 1 33 20 34 1 34 20 35 1 35 20 36 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=Bn 31 32 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0427 -0.0300 0.0637 C.2 1 RES1 0.0000 2 C 0.0026 0.0213 1.4580 C.2 1 RES1 0.0000 3 C 1.2430 -0.0321 2.0990 C.2 1 RES1 0.0000 4 C 2.4131 -0.1585 1.3557 C.2 1 RES1 0.0000 5 C 2.3583 -0.2232 -0.0360 C.2 1 RES1 0.0000 6 C 1.1278 -0.1502 -0.6832 C.2 1 RES1 0.0000 7 C -1.2777 -0.0346 2.2637 C.3 1 RES1 0.0000 8 O -1.6852 -1.3918 2.4278 O.3 1 RES1 0.0000 9 C -0.9940 -2.0790 3.5431 C.3 1 RES1 0.0000 10 O -0.4603 -1.3636 4.4496 O.2 1 RES1 0.0000 11 C 0.1164 -2.9275 2.8247 C.2 1 RES1 0.0000 12 N 0.1367 -2.9928 1.4985 N.3 1 RES1 0.0000 13 C 1.1776 -3.4875 0.8035 C.2 1 RES1 0.0000 14 C 2.2272 -4.0071 1.5253 C.2 1 RES1 0.0000 15 N 2.2438 -4.0071 2.8675 N.2 1 RES1 0.0000 16 C 1.2219 -3.4620 3.5027 C.2 1 RES1 0.0000 17 C -2.0861 -3.0706 4.0208 C.3 1 RES1 0.0000 18 F -2.5646 -3.8236 3.0045 F 1 RES1 0.0000 19 F -1.5613 -3.9300 4.9107 F 1 RES1 0.0000 20 F -3.1096 -2.4559 4.5931 F 1 RES1 0.0000 21 H 1.2396 -3.3996 4.5843 H 1 RES1 0.0000 22 H 3.0861 -4.4268 1.0173 H 1 RES1 0.0000 23 H 1.1349 -3.4373 -0.2749 H 1 RES1 0.0000 24 H -0.6641 -2.5391 1.0436 H 1 RES1 0.0000 25 H -2.0945 0.4551 1.7320 H 1 RES1 0.0000 26 H -1.1440 0.4225 3.2444 H 1 RES1 0.0000 27 H 1.2668 -0.0162 3.1842 H 1 RES1 0.0000 28 H 3.3706 -0.2044 1.8621 H 1 RES1 0.0000 29 H 3.2714 -0.3144 -0.6129 H 1 RES1 0.0000 30 H 1.0802 -0.1762 -1.7661 H 1 RES1 0.0000 31 H -1.0040 0.0254 -0.4393 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 27 1 8 4 5 1 9 4 28 1 10 5 6 1 11 5 29 1 12 6 30 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 17 1 20 11 12 1 21 11 16 2 22 12 13 1 23 12 24 1 24 13 14 2 25 13 23 1 26 14 15 1 27 14 22 1 28 15 16 1 29 16 21 1 30 17 18 1 31 17 19 1 32 17 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=Bn Explicit Solvent Molecule, SMD optimized 37 37 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0852 -0.3711 0.1804 C.2 1 RES1 0.0000 2 C 0.0555 -0.1174 1.5417 C.2 1 RES1 0.0000 3 N 1.2999 -0.0426 2.0181 N.pl3 1 RES1 0.0000 4 C 2.3816 -0.2385 1.2576 C.2 1 RES1 0.0000 5 C 2.1817 -0.4964 -0.0887 C.2 1 RES1 0.0000 6 N 0.9598 -0.5507 -0.6209 N.2 1 RES1 0.0000 7 C -1.1690 -0.0205 2.5083 C.3 1 RES1 0.0000 8 C -1.4674 1.4959 2.7021 C.3 1 RES1 0.0000 9 F -2.4636 1.6971 3.5694 F 1 RES1 0.0000 10 O -0.6407 -0.3447 3.8382 O.3 1 RES1 0.0000 11 C -0.7283 -1.7254 4.1950 C.3 1 RES1 0.0000 12 C 0.4016 -2.5171 3.5784 C.2 1 RES1 0.0000 13 C 1.6531 -2.5472 4.1960 C.2 1 RES1 0.0000 14 C 2.7404 -3.1489 3.5661 C.2 1 RES1 0.0000 15 C 2.5841 -3.7233 2.3068 C.2 1 RES1 0.0000 16 C 1.3344 -3.7099 1.6883 C.2 1 RES1 0.0000 17 C 0.2477 -3.1159 2.3260 C.2 1 RES1 0.0000 18 O -2.1800 -0.6859 2.0840 O.2 1 RES1 0.0000 19 F -0.4045 2.1992 3.1508 F 1 RES1 0.0000 20 F -1.8336 2.0604 1.5390 F 1 RES1 0.0000 21 C 1.4119 1.2001 5.3765 C.1 1 RES1 0.0000 22 C 0.2896 1.6306 6.1905 C.3 1 RES1 0.0000 23 N 2.2953 0.8556 4.7247 N.1 1 RES1 0.0000 24 H -1.0818 -0.4432 -0.2374 H 1 RES1 0.0000 25 H 3.0300 -0.6617 -0.7405 H 1 RES1 0.0000 26 H 3.3496 -0.1847 1.7370 H 1 RES1 0.0000 27 H 1.4255 0.1289 3.0270 H 1 RES1 0.0000 28 H -0.6605 -1.7472 5.2842 H 1 RES1 0.0000 29 H -1.6978 -2.1176 3.8835 H 1 RES1 0.0000 30 H -0.7236 -3.0843 1.8416 H 1 RES1 0.0000 31 H 1.2074 -4.1613 0.7103 H 1 RES1 0.0000 32 H 3.4312 -4.1836 1.8105 H 1 RES1 0.0000 33 H 3.7083 -3.1654 4.0547 H 1 RES1 0.0000 34 H 1.7773 -2.0860 5.1710 H 1 RES1 0.0000 35 H 0.1908 2.7149 6.1289 H 1 RES1 0.0000 36 H -0.6137 1.1534 5.8080 H 1 RES1 0.0000 37 H 0.4576 1.3373 7.2272 H 1 RES1 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 24 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 27 1 8 4 5 2 9 4 26 1 10 5 6 1 11 5 25 1 12 7 8 1 13 7 10 1 14 7 18 1 15 8 9 1 16 8 19 1 17 8 20 1 18 10 11 1 19 11 12 1 20 11 28 1 21 11 29 1 22 12 13 1 23 12 17 1 24 13 14 1 25 13 34 1 26 14 15 1 27 14 33 1 28 15 16 1 29 15 32 1 30 16 17 1 31 16 31 1 32 17 30 1 33 21 22 1 34 21 23 3 35 22 35 1 36 22 36 1 37 22 37 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=2-ME 28 28 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.1241 -0.1996 0.0128 C.2 1 RES1 0.0000 2 C 0.1704 -0.5305 1.3853 C.2 1 RES1 0.0000 3 N 1.2949 -0.5751 2.0660 N.2 1 RES1 0.0000 4 C 2.4374 -0.2529 1.4302 C.2 1 RES1 0.0000 5 C 2.4533 0.0917 0.1037 C.2 1 RES1 0.0000 6 N 1.2857 0.0799 -0.5707 N.pl3 1 RES1 0.0000 7 C -1.1543 0.1795 -0.7787 C.3 1 RES1 0.0000 8 O -1.5068 1.3248 -0.3358 O.2 1 RES1 0.0000 9 O -0.7313 0.0754 -2.1832 O.3 1 RES1 0.0000 10 C -0.8738 1.2489 -2.9570 C.3 1 RES1 0.0000 11 C 0.2919 1.2827 -3.9186 C.3 1 RES1 0.0000 12 O 1.5001 1.2754 -3.1625 O.3 1 RES1 0.0000 13 C 2.6479 1.3164 -3.9835 C.3 1 RES1 0.0000 14 C -2.2176 -0.9426 -0.6730 C.3 1 RES1 0.0000 15 F -3.2591 -0.6912 -1.4607 F 1 RES1 0.0000 16 F -1.7218 -2.1480 -1.0116 F 1 RES1 0.0000 17 F -2.6750 -1.0595 0.5857 F 1 RES1 0.0000 18 H -0.7533 -0.7520 1.9054 H 1 RES1 0.0000 19 H 3.3515 -0.2732 2.0092 H 1 RES1 0.0000 20 H 3.3424 0.3654 -0.4464 H 1 RES1 0.0000 21 H 1.2531 0.3430 -1.5757 H 1 RES1 0.0000 22 H -1.8133 1.2294 -3.5197 H 1 RES1 0.0000 23 H -0.8748 2.1256 -2.3054 H 1 RES1 0.0000 24 H 0.2497 2.1892 -4.5350 H 1 RES1 0.0000 25 H 0.2774 0.4040 -4.5752 H 1 RES1 0.0000 26 H 3.5237 1.3107 -3.3350 H 1 RES1 0.0000 27 H 2.6836 0.4473 -4.6500 H 1 RES1 0.0000 28 H 2.6595 2.2305 -4.5865 H 1 RES1 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 18 1 6 3 4 1 7 4 5 2 8 4 19 1 9 5 6 1 10 5 20 1 11 6 21 1 12 7 8 1 13 7 9 1 14 7 14 1 15 9 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 11 24 1 21 11 25 1 22 12 13 1 23 13 26 1 24 13 27 1 25 13 28 1 26 14 15 1 27 14 16 1 28 14 17 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=2-ME Explicit Solvent Molecule, SMD optimized 34 33 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0460 0.0526 -0.1223 C.2 1 RES1 0.0000 2 C -0.0787 0.1551 1.2629 C.2 1 RES1 0.0000 3 N 0.9756 0.1845 2.0683 N.2 1 RES1 0.0000 4 C 2.1933 0.1254 1.5228 C.2 1 RES1 0.0000 5 C 2.3760 0.0411 0.1546 C.2 1 RES1 0.0000 6 N 1.2823 0.0017 -0.6158 N.pl3 1 RES1 0.0000 7 C -1.1774 0.0392 -1.0873 C.3 1 RES1 0.0000 8 O -2.0953 0.8634 -0.7340 O.2 1 RES1 0.0000 9 O -0.6095 0.1683 -2.4341 O.3 1 RES1 0.0000 10 C -0.6936 1.4629 -3.0111 C.3 1 RES1 0.0000 11 C 0.4733 2.3356 -2.6020 C.3 1 RES1 0.0000 12 O 1.6694 1.6384 -2.9089 O.3 1 RES1 0.0000 13 C 2.8277 2.3492 -2.5135 C.3 1 RES1 0.0000 14 C -1.6675 -1.4400 -1.1442 C.3 1 RES1 0.0000 15 F -2.6782 -1.5895 -2.0057 F 1 RES1 0.0000 16 F -0.7037 -2.3117 -1.5058 F 1 RES1 0.0000 17 F -2.1132 -1.8438 0.0593 F 1 RES1 0.0000 18 N 2.6007 -1.4732 -2.8718 N.1 1 RES1 0.0000 19 C 1.9178 -1.2314 -3.7657 C.1 1 RES1 0.0000 20 C 1.0545 -0.9235 -4.8923 C.3 1 RES1 0.0000 21 H -1.0672 0.2196 1.7015 H 1 RES1 0.0000 22 H 3.0492 0.1515 2.1851 H 1 RES1 0.0000 23 H 3.3388 0.0041 -0.3369 H 1 RES1 0.0000 24 H 1.3839 -0.0182 -1.6430 H 1 RES1 0.0000 25 H -0.6810 1.3097 -4.0922 H 1 RES1 0.0000 26 H -1.6315 1.9442 -2.7272 H 1 RES1 0.0000 27 H 0.4321 3.2874 -3.1465 H 1 RES1 0.0000 28 H 0.4404 2.5596 -1.5256 H 1 RES1 0.0000 29 H 3.6917 1.7258 -2.7457 H 1 RES1 0.0000 30 H 2.9105 3.2973 -3.0569 H 1 RES1 0.0000 31 H 2.8096 2.5622 -1.4371 H 1 RES1 0.0000 32 H 0.0172 -1.0849 -4.5971 H 1 RES1 0.0000 33 H 1.1978 0.1217 -5.1676 H 1 RES1 0.0000 34 H 1.3091 -1.5686 -5.7337 H 1 RES1 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 21 1 6 3 4 1 7 4 5 2 8 4 22 1 9 5 6 1 10 5 23 1 11 6 24 1 12 7 8 1 13 7 9 1 14 7 14 1 15 9 10 1 16 10 11 1 17 10 25 1 18 10 26 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 13 1 23 13 29 1 24 13 30 1 25 13 31 1 26 14 15 1 27 14 16 1 28 14 17 1 29 18 19 3 30 19 20 1 31 20 32 1 32 20 33 1 33 20 34 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=i-Pr 27 27 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0103 -0.2297 -0.0024 C.2 1 RES1 0.0000 2 N -0.0821 -0.2319 1.3086 N.2 1 RES1 0.0000 3 C 1.0472 -0.0817 2.0310 C.2 1 RES1 0.0000 4 C 2.2769 0.0503 1.4417 C.2 1 RES1 0.0000 5 N 2.3288 0.0015 0.0925 N.pl3 1 RES1 0.0000 6 C 1.2497 -0.1207 -0.6690 C.2 1 RES1 0.0000 7 C 1.4184 0.1663 -2.1824 C.3 1 RES1 0.0000 8 O 2.8709 0.0934 -2.3600 O.3 1 RES1 0.0000 9 C 3.4028 1.0111 -3.3320 C.3 1 RES1 0.0000 10 C 4.5029 0.2763 -4.0759 C.3 1 RES1 0.0000 11 C 0.8876 -1.0425 -2.9972 C.3 1 RES1 0.0000 12 F 1.4348 -2.2065 -2.5964 F 1 RES1 0.0000 13 O 0.8355 1.2826 -2.4052 O.2 1 RES1 0.0000 14 F -0.4406 -1.1766 -2.8508 F 1 RES1 0.0000 15 F 1.1446 -0.8984 -4.2963 F 1 RES1 0.0000 16 C 3.8938 2.2633 -2.6228 C.3 1 RES1 0.0000 17 H -0.8962 -0.3050 -0.5906 H 1 RES1 0.0000 18 H 0.9470 -0.0639 3.1084 H 1 RES1 0.0000 19 H 3.2047 0.1830 1.9791 H 1 RES1 0.0000 20 H 3.1948 0.0856 -0.4593 H 1 RES1 0.0000 21 H 2.5959 1.2827 -4.0154 H 1 RES1 0.0000 22 H 4.3101 2.9757 -3.3391 H 1 RES1 0.0000 23 H 3.0610 2.7368 -2.1009 H 1 RES1 0.0000 24 H 4.6819 2.0060 -1.9062 H 1 RES1 0.0000 25 H 4.9429 0.9237 -4.8376 H 1 RES1 0.0000 26 H 5.2930 -0.0289 -3.3843 H 1 RES1 0.0000 27 H 4.1015 -0.6149 -4.5602 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 2 3 1 17 1 4 2 3 1 5 3 4 2 6 3 18 1 7 4 5 1 8 4 19 1 9 5 6 1 10 5 20 1 11 6 7 1 12 7 8 1 13 7 11 1 14 7 13 1 15 8 9 1 16 9 10 1 17 9 16 1 18 9 21 1 19 10 25 1 20 10 26 1 21 10 27 1 22 11 12 1 23 11 14 1 24 11 15 1 25 16 22 1 26 16 23 1 27 16 24 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC4 R=i-Pr Explicit Solvent Molecule, SMD optimized 33 32 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0450 0.0557 -0.1257 C.2 1 RES1 0.0000 2 C -0.0760 0.4995 1.1883 C.2 1 RES1 0.0000 3 N 0.9796 0.6920 1.9719 N.2 1 RES1 0.0000 4 C 2.1933 0.4551 1.4708 C.2 1 RES1 0.0000 5 C 2.3735 0.0174 0.1699 C.2 1 RES1 0.0000 6 N 1.2803 -0.1716 -0.5762 N.pl3 1 RES1 0.0000 7 C -1.1799 -0.1297 -1.0748 C.3 1 RES1 0.0000 8 O -2.1731 0.6176 -0.7544 O.2 1 RES1 0.0000 9 O -0.6339 -0.0257 -2.4263 O.3 1 RES1 0.0000 10 C -0.7623 1.2611 -3.0426 C.3 1 RES1 0.0000 11 C 0.2748 2.2371 -2.5021 C.3 1 RES1 0.0000 12 C -1.5279 -1.6499 -1.0379 C.3 1 RES1 0.0000 13 F -2.5326 -1.9451 -1.8683 F 1 RES1 0.0000 14 C -0.6045 1.0389 -4.5361 C.3 1 RES1 0.0000 15 F -0.4899 -2.4484 -1.3745 F 1 RES1 0.0000 16 F -1.9099 -2.0250 0.1950 F 1 RES1 0.0000 17 N 2.2709 -1.3580 -3.1568 N.1 1 RES1 0.0000 18 C 1.3865 -1.8215 -3.7287 C.1 1 RES1 0.0000 19 C 0.2620 -2.3994 -4.4424 C.3 1 RES1 0.0000 20 H -1.0636 0.7055 1.5819 H 1 RES1 0.0000 21 H 3.0505 0.6193 2.1113 H 1 RES1 0.0000 22 H 3.3343 -0.1790 -0.2854 H 1 RES1 0.0000 23 H 1.3871 -0.4767 -1.5554 H 1 RES1 0.0000 24 H -1.7644 1.6378 -2.8247 H 1 RES1 0.0000 25 H 0.1827 3.1986 -3.0135 H 1 RES1 0.0000 26 H 0.1390 2.4148 -1.4317 H 1 RES1 0.0000 27 H 1.2868 1.8538 -2.6719 H 1 RES1 0.0000 28 H -0.7273 1.9848 -5.0690 H 1 RES1 0.0000 29 H 0.3903 0.6442 -4.7641 H 1 RES1 0.0000 30 H -1.3550 0.3359 -4.9039 H 1 RES1 0.0000 31 H -0.6543 -1.9566 -4.0503 H 1 RES1 0.0000 32 H 0.3548 -2.1801 -5.5067 H 1 RES1 0.0000 33 H 0.2509 -3.4791 -4.2900 H 1 RES1 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 20 1 6 3 4 1 7 4 5 2 8 4 21 1 9 5 6 1 10 5 22 1 11 6 23 1 12 7 8 1 13 7 9 1 14 7 12 1 15 9 10 1 16 10 11 1 17 10 14 1 18 10 24 1 19 11 25 1 20 11 26 1 21 11 27 1 22 12 13 1 23 12 15 1 24 12 16 1 25 14 28 1 26 14 29 1 27 14 30 1 28 17 18 3 29 18 19 1 30 19 31 1 31 19 32 1 32 19 33 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC6 R=H 26 25 1 SMALL USER_CHARGES **** **** @ATOM 1 N 0.0433 0.3662 -0.0079 N.2 1 RES1 -0.5160 2 C 0.0483 -0.0053 1.2633 C.2 1 RES1 0.2546 3 C 1.2079 -0.4390 1.9053 C.2 1 RES1 0.5494 4 N 2.3644 -0.5106 1.2563 N.2 1 RES1 -0.6524 5 C 2.3565 -0.1455 -0.0248 C.2 1 RES1 0.1697 6 C 1.2023 0.2986 -0.6599 C.2 1 RES1 0.0371 7 C -1.2843 0.0899 1.9930 C.3 1 RES1 0.4642 8 C -1.9194 -1.3153 2.1090 C.3 1 RES1 0.9612 9 F -1.1447 -2.1424 2.8139 F 1 RES1 -0.3436 10 O -1.0588 0.6043 3.2437 O.3 1 RES1 -0.6776 11 O -2.1902 0.8628 1.2528 O.3 1 RES1 -0.7731 12 F -3.1057 -1.2390 2.7191 F 1 RES1 -0.2713 13 F -2.1097 -1.8596 0.9037 F 1 RES1 -0.3595 14 O -4.7083 1.4173 2.2961 O.3 1 RES1 -0.5869 15 C -4.5833 1.4672 3.6146 C.2 1 RES1 1.0788 16 O -3.5310 1.2989 4.1927 O.2 1 RES1 -0.7055 17 C -5.8825 1.7519 4.3072 C.3 1 RES1 -1.0668 18 H 1.1889 -0.7174 2.9523 H 1 RES1 0.0993 19 H 3.2972 -0.2027 -0.5612 H 1 RES1 0.1033 20 H 1.2092 0.6048 -1.6994 H 1 RES1 0.0833 21 H -3.8393 1.2229 1.8881 H 1 RES1 0.5252 22 H -1.8054 1.0100 0.3717 H 1 RES1 0.3925 23 H -6.5914 0.9554 4.0758 H 1 RES1 0.2620 24 H -5.7201 1.8135 5.3794 H 1 RES1 0.2625 25 H -6.2992 2.6855 3.9277 H 1 RES1 0.2671 26 H -1.9179 0.8314 3.6596 H 1 RES1 0.4426 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 18 1 7 4 5 1 8 5 6 1 9 5 19 1 10 6 20 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 12 1 16 8 13 1 17 10 26 1 18 11 22 1 19 14 15 1 20 14 21 1 21 15 16 2 22 15 17 1 23 17 23 1 24 17 24 1 25 17 25 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC6 R=Bn 39 39 1 SMALL USER_CHARGES **** **** @ATOM 1 C -0.0219 -0.0343 -0.1877 C.2 1 RES1 -0.0266 2 C 0.0200 0.0562 1.2035 C.2 1 RES1 0.4948 3 C 1.2529 0.0867 1.8515 C.2 1 RES1 0.0452 4 C 2.4353 0.0365 1.1198 C.2 1 RES1 -0.1822 5 C 2.3874 -0.0417 -0.2673 C.2 1 RES1 0.0344 6 C 1.1570 -0.0794 -0.9199 C.2 1 RES1 -0.1828 7 C -1.2538 0.1237 2.0064 C.3 1 RES1 -0.8974 8 O -2.1716 1.1440 1.5706 O.3 1 RES1 -0.6101 9 C -1.7286 2.4634 1.3175 C.3 1 RES1 0.5782 10 O -1.4885 2.6766 -0.0209 O.3 1 RES1 -0.6673 11 C -0.4859 2.8707 2.0975 C.2 1 RES1 0.3488 12 N -0.4936 2.6554 3.4071 N.2 1 RES1 -0.5537 13 C 0.6102 2.9945 4.0682 C.2 1 RES1 -0.0077 14 C 1.7108 3.5425 3.4175 C.2 1 RES1 0.1523 15 N 1.7139 3.7699 2.1060 N.2 1 RES1 -0.6850 16 C 0.6115 3.4362 1.4429 C.2 1 RES1 0.4001 17 C -2.9410 3.3280 1.7426 C.3 1 RES1 0.8808 18 F -3.2950 3.1488 3.0101 F 1 RES1 -0.3229 19 F -2.6808 4.6228 1.5613 F 1 RES1 -0.3645 20 F -3.9979 3.0097 0.9759 F 1 RES1 -0.2900 21 O -3.3350 1.1733 -1.4264 O.2 1 RES1 -0.6898 22 C -4.2008 0.4239 -1.0249 C.2 1 RES1 1.1199 23 C -5.2463 -0.1959 -1.9029 C.3 1 RES1 -1.1806 24 O -4.3196 0.0668 0.2458 O.3 1 RES1 -0.6001 25 H 0.5890 3.6010 0.3738 H 1 RES1 0.1946 26 H 2.6070 3.8073 3.9688 H 1 RES1 0.1451 27 H 0.6184 2.8242 5.1395 H 1 RES1 0.1111 28 H -3.6275 0.5225 0.7735 H 1 RES1 0.5825 29 H -5.0611 0.0723 -2.9391 H 1 RES1 0.2624 30 H -5.2362 -1.2789 -1.7763 H 1 RES1 0.2711 31 H -6.2279 0.1638 -1.5900 H 1 RES1 0.2941 32 H -2.1800 2.2284 -0.5482 H 1 RES1 0.4598 33 H -1.8308 -0.7972 1.8957 H 1 RES1 0.3381 34 H -1.0383 0.2743 3.0646 H 1 RES1 0.3700 35 H 1.2863 0.1701 2.9337 H 1 RES1 0.0897 36 H 3.3900 0.0726 1.6308 H 1 RES1 0.0436 37 H 3.3061 -0.0695 -0.8410 H 1 RES1 0.0186 38 H 1.1179 -0.1374 -2.0011 H 1 RES1 0.0244 39 H -0.9808 -0.0379 -0.6965 H 1 RES1 0.0008 @BOND 1 1 2 1 2 1 6 1 3 1 39 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 35 1 8 4 5 1 9 4 36 1 10 5 6 1 11 5 37 1 12 6 38 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 17 1 20 10 32 1 21 11 12 1 22 11 16 1 23 12 13 1 24 13 14 1 25 13 27 1 26 14 15 1 27 14 26 1 28 15 16 1 29 16 25 1 30 17 18 1 31 17 19 1 32 17 20 1 33 21 22 2 34 22 23 1 35 22 24 1 36 23 29 1 37 23 30 1 38 23 31 1 39 24 28 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC6 R=2-ME 36 35 1 SMALL USER_CHARGES **** **** @ATOM 1 C -0.3220 -0.2733 0.0673 C.2 1 RES1 0.0429 2 N -0.1165 -0.1235 1.3720 N.2 1 RES1 -0.5026 3 C 1.1422 0.0484 1.7583 C.2 1 RES1 0.2987 4 C 2.1994 0.0737 0.8480 C.2 1 RES1 0.5226 5 N 1.9904 -0.0629 -0.4587 N.2 1 RES1 -0.6915 6 C 0.7294 -0.2377 -0.8442 C.2 1 RES1 0.1430 7 C 1.4130 0.2529 3.2426 C.3 1 RES1 0.2213 8 O 1.2582 1.6079 3.6555 O.3 1 RES1 -0.4446 9 C 0.3069 2.4434 2.9809 C.3 1 RES1 -0.4017 10 C 0.1681 3.6951 3.8226 C.3 1 RES1 -0.5855 11 O -0.6841 4.5630 3.1233 O.3 1 RES1 -0.4485 12 C -0.9173 5.7641 3.8210 C.3 1 RES1 -0.5010 13 C 0.4475 -0.5748 4.1308 C.3 1 RES1 1.1955 14 F -0.7954 -0.0894 4.1434 F 1 RES1 -0.3151 15 O 2.7008 -0.1364 3.4916 O.3 1 RES1 -0.7369 16 F 0.4020 -1.8489 3.7534 F 1 RES1 -0.3596 17 F 0.8919 -0.5352 5.3980 F 1 RES1 -0.2899 18 O 3.4871 0.7174 5.9809 O.2 1 RES1 -0.7247 19 C 2.9515 1.5530 6.6755 C.2 1 RES1 1.0736 20 C 3.3689 1.8750 8.0787 C.3 1 RES1 -1.1518 21 O 1.9219 2.2840 6.2638 O.3 1 RES1 -0.5856 22 H 3.2183 0.2005 1.1909 H 1 RES1 0.1183 23 H 0.5477 -0.3541 -1.9073 H 1 RES1 0.1301 24 H -1.3450 -0.4232 -0.2596 H 1 RES1 0.0898 25 H 1.6875 2.0206 5.3480 H 1 RES1 0.6400 26 H 4.2342 1.2767 8.3488 H 1 RES1 0.2697 27 H 3.5982 2.9384 8.1558 H 1 RES1 0.2724 28 H 2.5378 1.6656 8.7539 H 1 RES1 0.2743 29 H 2.9702 0.1176 4.4003 H 1 RES1 0.4031 30 H 0.6814 2.7007 1.9867 H 1 RES1 0.2412 31 H -0.6553 1.9389 2.8853 H 1 RES1 0.4061 32 H -0.2509 3.4419 4.8072 H 1 RES1 0.3974 33 H 1.1551 4.1539 3.9794 H 1 RES1 0.3980 34 H -1.5822 6.3712 3.2092 H 1 RES1 0.1519 35 H -1.3932 5.5704 4.7899 H 1 RES1 0.2288 36 H 0.0191 6.3101 3.9887 H 1 RES1 0.2207 @BOND 1 1 2 1 2 1 6 1 3 1 24 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 22 1 9 5 6 1 10 6 23 1 11 7 8 1 12 7 13 1 13 7 15 1 14 8 9 1 15 9 10 1 16 9 30 1 17 9 31 1 18 10 11 1 19 10 32 1 20 10 33 1 21 11 12 1 22 12 34 1 23 12 35 1 24 12 36 1 25 13 14 1 26 13 16 1 27 13 17 1 28 15 29 1 29 18 19 2 30 19 20 1 31 19 21 1 32 20 26 1 33 20 27 1 34 20 28 1 35 21 25 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE post-RC6 R=i-Pr 35 34 1 SMALL USER_CHARGES **** **** @ATOM 1 C -0.1501 -0.1200 -0.0007 C.2 1 RES1 0.0498 2 N -0.0786 -0.0831 1.3274 N.2 1 RES1 -0.5322 3 C 1.1279 0.0899 1.8529 C.2 1 RES1 0.2926 4 C 2.2690 0.2161 1.0570 C.2 1 RES1 0.5058 5 N 2.1939 0.1933 -0.2701 N.2 1 RES1 -0.6880 6 C 0.9820 0.0264 -0.7951 C.2 1 RES1 0.1389 7 C 1.2491 0.1872 3.3691 C.3 1 RES1 0.2863 8 O 0.9941 1.4917 3.8738 O.3 1 RES1 -0.4145 9 C -0.0717 2.3070 3.3094 C.3 1 RES1 0.5662 10 C 0.5260 3.2796 2.3068 C.3 1 RES1 -1.1467 11 C 0.2627 -0.7679 4.0930 C.3 1 RES1 1.1559 12 F -1.0083 -0.3616 4.0275 F 1 RES1 -0.3209 13 O 2.5299 -0.1642 3.7007 O.3 1 RES1 -0.7610 14 F 0.3337 -2.0054 3.6104 F 1 RES1 -0.3607 15 F 0.5862 -0.8126 5.3954 F 1 RES1 -0.3074 16 C -0.7412 3.0094 4.4767 C.3 1 RES1 -1.4388 17 O 3.0890 0.4556 6.3029 O.2 1 RES1 -0.7240 18 C 2.4647 1.2130 7.0139 C.2 1 RES1 1.0498 19 C 2.7381 1.4112 8.4746 C.3 1 RES1 -1.1550 20 O 1.4578 1.9559 6.5735 O.3 1 RES1 -0.5867 21 H 3.2442 0.3367 1.5107 H 1 RES1 0.1130 22 H 0.9092 0.0049 -1.8772 H 1 RES1 0.1311 23 H -1.1302 -0.2690 -0.4403 H 1 RES1 0.0981 24 H 1.3135 1.7802 5.6175 H 1 RES1 0.6732 25 H 1.8610 1.1004 9.0446 H 1 RES1 0.2761 26 H 3.6040 0.8245 8.7674 H 1 RES1 0.2697 27 H 2.9047 2.4701 8.6747 H 1 RES1 0.2742 28 H 2.7091 0.0165 4.6490 H 1 RES1 0.3893 29 H -0.7906 1.6489 2.8212 H 1 RES1 0.4655 30 H -1.5610 3.6315 4.1130 H 1 RES1 0.3703 31 H -1.1429 2.2815 5.1838 H 1 RES1 0.2225 32 H -0.0289 3.6528 4.9999 H 1 RES1 0.3031 33 H -0.2562 3.9323 1.9128 H 1 RES1 0.3021 34 H 1.2840 3.8975 2.7933 H 1 RES1 0.2728 35 H 0.9906 2.7580 1.4682 H 1 RES1 0.2304 @BOND 1 1 2 1 2 1 6 1 3 1 23 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 22 1 11 7 8 1 12 7 11 1 13 7 13 1 14 8 9 1 15 9 10 1 16 9 16 1 17 9 29 1 18 10 33 1 19 10 34 1 20 10 35 1 21 11 12 1 22 11 14 1 23 11 15 1 24 13 28 1 25 16 30 1 26 16 31 1 27 16 32 1 28 17 18 2 29 18 19 1 30 18 20 1 31 19 25 1 32 19 26 1 33 19 27 1 34 20 24 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN Hy 18 18 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.0092 0.0095 -0.0138 N.2 1 RES1 0.0000 2 C -0.0012 -0.0012 1.3105 C.2 1 RES1 0.0000 3 C 1.1747 -0.0101 2.0608 C.2 1 RES1 0.0000 4 N 2.3649 -0.0192 1.4717 N.2 1 RES1 0.0000 5 C 2.3739 -0.0181 0.1399 C.2 1 RES1 0.0000 6 C 1.2010 0.0007 -0.6067 C.2 1 RES1 0.0000 7 C -1.3773 0.0217 1.9617 C.3 1 RES1 0.0000 8 C -1.7274 -1.3786 2.5150 C.3 1 RES1 0.0000 9 F -0.8053 -1.8058 3.3850 F 1 RES1 0.0000 10 O -1.3190 0.9105 3.0299 O.3 1 RES1 0.0000 11 O -2.3692 0.3611 1.0632 O.3 1 RES1 0.0000 12 F -2.9001 -1.3388 3.1561 F 1 RES1 0.0000 13 F -1.8142 -2.2784 1.5366 F 1 RES1 0.0000 14 H 1.1411 -0.0013 3.1438 H 1 RES1 0.0000 15 H 3.3421 -0.0274 -0.3484 H 1 RES1 0.0000 16 H 1.2194 0.0119 -1.6903 H 1 RES1 0.0000 17 H -2.2138 1.0267 3.3718 H 1 RES1 0.0000 18 H -1.9768 0.3619 0.1759 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 14 1 7 4 5 1 8 5 6 1 9 5 15 1 10 6 16 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 12 1 16 8 13 1 17 10 17 1 18 11 18 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN Hy Explicit Solvent Molecule, SMD optimized 24 23 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0197 0.0236 0.0768 C.2 1 RES1 0.0000 2 N 0.0106 -0.0126 1.4061 N.2 1 RES1 0.0000 3 C 1.2038 0.0040 1.9851 C.2 1 RES1 0.0000 4 C 2.3830 0.0595 1.2474 C.2 1 RES1 0.0000 5 N 2.3553 0.0936 -0.0832 N.2 1 RES1 0.0000 6 C 1.1576 0.0725 -0.6652 C.2 1 RES1 0.0000 7 C 1.2004 -0.0378 3.5086 C.3 1 RES1 0.0000 8 O -0.0278 0.3517 4.0258 O.3 1 RES1 0.0000 9 C 1.4367 -1.4917 3.9825 C.3 1 RES1 0.0000 10 F 0.4646 -2.3087 3.5601 F 1 RES1 0.0000 11 O 2.2311 0.7500 3.9735 O.3 1 RES1 0.0000 12 F 2.5986 -1.9803 3.5311 F 1 RES1 0.0000 13 F 1.4691 -1.5550 5.3185 F 1 RES1 0.0000 14 H 3.3496 0.0835 1.7369 H 1 RES1 0.0000 15 H 1.1248 0.0999 -1.7484 H 1 RES1 0.0000 16 H -0.9890 0.0159 -0.4074 H 1 RES1 0.0000 17 H 2.1634 0.8406 4.9467 H 1 RES1 0.0000 18 H -0.6728 0.3441 3.2982 H 1 RES1 0.0000 19 N 2.0951 1.1264 6.7673 N.1 1 RES1 0.0000 20 C 1.9978 1.2580 7.9035 C.1 1 RES1 0.0000 21 C 1.8745 1.4226 9.3408 C.3 1 RES1 0.0000 22 H 0.9381 0.9756 9.6753 H 1 RES1 0.0000 23 H 2.7124 0.9288 9.8331 H 1 RES1 0.0000 24 H 1.8810 2.4851 9.5841 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 16 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 14 1 9 5 6 1 10 6 15 1 11 7 8 1 12 7 9 1 13 7 11 1 14 8 18 1 15 9 10 1 16 9 12 1 17 9 13 1 18 11 17 1 19 19 20 3 20 20 21 1 21 21 22 1 22 21 23 1 23 21 24 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Min Hy 2 Explicit Solvent Molecules, SMD optimized 30 28 1 SMALL NO_CHARGES **** **** @ATOM 1 H 0.2594 0.3674 0.0865 H 1 RES1 0.0000 2 C -0.0715 0.0481 2.1203 C.1 1 RES1 0.0000 3 F 3.3535 -0.0187 3.9981 F 1 RES1 0.0000 4 F 4.2386 -1.9317 4.4697 F 1 RES1 0.0000 5 O 3.1176 -1.9462 6.9757 O.3 1 RES1 0.0000 6 H 3.2706 -2.8298 6.5827 H 1 RES1 0.0000 7 N 2.4265 1.7741 8.4661 N.2 1 RES1 0.0000 8 N 1.2860 0.9257 6.0707 N.2 1 RES1 0.0000 9 C 2.6348 -1.0881 6.0132 C.3 1 RES1 0.0000 10 F 4.8092 -0.1774 5.5876 F 1 RES1 0.0000 11 C 3.7746 -0.7959 5.0046 C.3 1 RES1 0.0000 12 H 1.1455 -1.0429 4.7332 H 1 RES1 0.0000 13 C 0.9130 2.0623 6.6522 C.2 1 RES1 0.0000 14 O 1.5946 -1.6833 5.3189 O.3 1 RES1 0.0000 15 C 2.2213 0.2149 6.6889 C.2 1 RES1 0.0000 16 C 1.4822 2.4834 7.8514 C.2 1 RES1 0.0000 17 H 3.5657 0.0442 8.3712 H 1 RES1 0.0000 18 H -1.4484 0.1861 0.5593 H 1 RES1 0.0000 19 C -0.4850 0.6087 0.8455 C.3 1 RES1 0.0000 20 C 2.8004 0.6361 7.8836 C.2 1 RES1 0.0000 21 N 0.2573 -0.3932 3.1283 N.1 1 RES1 0.0000 22 H 0.1468 2.6517 6.1616 H 1 RES1 0.0000 23 H 1.1666 3.4104 8.3168 H 1 RES1 0.0000 24 H -0.5743 1.6911 0.9391 H 1 RES1 0.0000 25 N 3.5838 -4.5728 6.0292 N.1 1 RES1 0.0000 26 C 3.7267 -5.6398 5.6307 C.1 1 RES1 0.0000 27 C 3.9052 -6.9889 5.1239 C.3 1 RES1 0.0000 28 H 3.6583 -7.0099 4.0622 H 1 RES1 0.0000 29 H 4.9423 -7.2935 5.2647 H 1 RES1 0.0000 30 H 3.2469 -7.6675 5.6665 H 1 RES1 0.0000 @BOND 1 1 19 1 2 2 19 1 3 2 21 3 4 3 11 1 5 4 11 1 6 5 6 1 7 5 9 1 8 7 16 1 9 7 20 1 10 8 13 1 11 8 15 1 12 9 11 1 13 9 14 1 14 9 15 1 15 10 11 1 16 12 14 1 17 13 16 1 18 13 22 1 19 15 20 1 20 16 23 1 21 17 20 1 22 18 19 1 23 19 24 1 24 25 26 3 25 26 27 1 26 27 28 1 27 27 29 1 28 27 30 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-Bu 30 30 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0071 0.0075 0.0003 C.2 1 RES1 0.0000 2 C 0.0263 0.0233 1.3956 C.2 1 RES1 0.0000 3 N 1.1700 0.0264 2.0715 N.2 1 RES1 0.0000 4 C 2.2896 0.0176 1.3501 C.2 1 RES1 0.0000 5 C 2.2718 -0.0053 -0.0404 C.2 1 RES1 0.0000 6 N 1.1238 -0.0130 -0.7141 N.2 1 RES1 0.0000 7 C -1.3090 -0.0035 -0.7850 C.3 1 RES1 0.0000 8 O -1.0935 -0.3573 -2.1049 O.3 1 RES1 0.0000 9 O -2.2593 -0.8074 -0.1753 O.3 1 RES1 0.0000 10 C -2.0119 -2.2114 -0.2623 C.3 1 RES1 0.0000 11 C -3.0482 -2.9145 0.5893 C.3 1 RES1 0.0000 12 C -2.8879 -4.4326 0.5429 C.3 1 RES1 0.0000 13 C -3.9335 -5.1475 1.3950 C.3 1 RES1 0.0000 14 C -1.9308 1.4095 -0.7639 C.3 1 RES1 0.0000 15 F -3.0574 1.4559 -1.4613 F 1 RES1 0.0000 16 F -2.1959 1.8086 0.4864 F 1 RES1 0.0000 17 F -1.0734 2.2896 -1.2947 F 1 RES1 0.0000 18 H -0.9001 0.0258 1.9593 H 1 RES1 0.0000 19 H 3.2284 0.0241 1.8930 H 1 RES1 0.0000 20 H 3.1893 -0.0214 -0.6173 H 1 RES1 0.0000 21 H -2.0770 -2.5244 -1.3072 H 1 RES1 0.0000 22 H -0.9992 -2.4337 0.1010 H 1 RES1 0.0000 23 H -0.1403 -0.2970 -2.2723 H 1 RES1 0.0000 24 H -2.9637 -2.5593 1.6214 H 1 RES1 0.0000 25 H -4.0435 -2.6305 0.2342 H 1 RES1 0.0000 26 H -2.9631 -4.7740 -0.4948 H 1 RES1 0.0000 27 H -1.8844 -4.7044 0.8878 H 1 RES1 0.0000 28 H -3.8090 -6.2309 1.3539 H 1 RES1 0.0000 29 H -3.8593 -4.8396 2.4410 H 1 RES1 0.0000 30 H -4.9428 -4.9112 1.0495 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 18 1 6 3 4 1 7 4 5 1 8 4 19 1 9 5 6 1 10 5 20 1 11 7 8 1 12 7 9 1 13 7 14 1 14 8 23 1 15 9 10 1 16 10 11 1 17 10 21 1 18 10 22 1 19 11 12 1 20 11 24 1 21 11 25 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 28 1 26 13 29 1 27 13 30 1 28 14 15 1 29 14 16 1 30 14 17 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-Bu Explicit Solvent Molecule, SMD optimized 36 35 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0189 -0.0983 0.0730 C.2 1 RES1 0.0000 2 N -0.0001 -0.0738 1.4030 N.2 1 RES1 0.0000 3 C 1.1727 -0.0172 2.0205 C.2 1 RES1 0.0000 4 C 2.3752 0.0195 1.3175 C.2 1 RES1 0.0000 5 N 2.3961 -0.0069 -0.0135 N.2 1 RES1 0.0000 6 C 1.2185 -0.0656 -0.6331 C.2 1 RES1 0.0000 7 C 1.1455 0.0221 3.5520 C.3 1 RES1 0.0000 8 O 2.2637 -0.5748 4.1066 O.3 1 RES1 0.0000 9 C 2.3157 -2.0048 3.9770 C.3 1 RES1 0.0000 10 C 3.7210 -2.4546 4.3146 C.3 1 RES1 0.0000 11 C 3.8514 -3.9744 4.2367 C.3 1 RES1 0.0000 12 C 5.2636 -4.4486 4.5676 C.3 1 RES1 0.0000 13 C 1.2349 1.4925 4.0177 C.3 1 RES1 0.0000 14 F 2.3425 2.0983 3.5731 F 1 RES1 0.0000 15 O -0.0134 -0.5215 4.0717 O.3 1 RES1 0.0000 16 F 0.1827 2.1858 3.5600 F 1 RES1 0.0000 17 F 1.2297 1.5879 5.3480 F 1 RES1 0.0000 18 N -2.7311 0.0335 3.2758 N.1 1 RES1 0.0000 19 C -3.8184 0.3322 3.0575 C.1 1 RES1 0.0000 20 C -5.1932 0.7117 2.7795 C.3 1 RES1 0.0000 21 H 3.3252 0.0622 1.8393 H 1 RES1 0.0000 22 H 1.2216 -0.0884 -1.7171 H 1 RES1 0.0000 23 H -0.9329 -0.1471 -0.4439 H 1 RES1 0.0000 24 H 1.5850 -2.4500 4.6565 H 1 RES1 0.0000 25 H 2.0541 -2.2930 2.9523 H 1 RES1 0.0000 26 H -0.7823 -0.3324 3.5005 H 1 RES1 0.0000 27 H 4.4259 -1.9838 3.6211 H 1 RES1 0.0000 28 H 3.9745 -2.1112 5.3231 H 1 RES1 0.0000 29 H 3.1368 -4.4338 4.9276 H 1 RES1 0.0000 30 H 3.5763 -4.3095 3.2309 H 1 RES1 0.0000 31 H 5.3415 -5.5367 4.5089 H 1 RES1 0.0000 32 H 5.9913 -4.0218 3.8718 H 1 RES1 0.0000 33 H 5.5496 -4.1454 5.5787 H 1 RES1 0.0000 34 H -5.4411 0.4463 1.7516 H 1 RES1 0.0000 35 H -5.8595 0.1854 3.4632 H 1 RES1 0.0000 36 H -5.3055 1.7872 2.9166 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 23 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 22 1 11 7 8 1 12 7 13 1 13 7 15 1 14 8 9 1 15 9 10 1 16 9 24 1 17 9 25 1 18 10 11 1 19 10 27 1 20 10 28 1 21 11 12 1 22 11 29 1 23 11 30 1 24 12 31 1 25 12 32 1 26 12 33 1 27 13 14 1 28 13 16 1 29 13 17 1 30 15 26 1 31 18 19 3 32 19 20 1 33 20 34 1 34 20 35 1 35 20 36 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-Bu 2 Explicit Solvent Molecules, SMD optimized 42 40 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.1298 -0.4312 0.2288 C.2 1 RES1 0.0000 2 C 0.1209 -0.2744 1.6123 C.2 1 RES1 0.0000 3 N 1.2480 -0.1597 2.3128 N.2 1 RES1 0.0000 4 C 2.3897 -0.2015 1.6295 C.2 1 RES1 0.0000 5 C 2.3945 -0.3592 0.2449 C.2 1 RES1 0.0000 6 N 1.2719 -0.4760 -0.4520 N.2 1 RES1 0.0000 7 C 3.7071 -0.4113 -0.5414 C.3 1 RES1 0.0000 8 O 4.6919 0.3690 0.0535 O.3 1 RES1 0.0000 9 C 4.4969 1.7850 -0.0744 C.3 1 RES1 0.0000 10 C 5.4512 2.4758 0.8763 C.3 1 RES1 0.0000 11 C 5.3454 3.9959 0.7716 C.3 1 RES1 0.0000 12 C 6.2884 4.7054 1.7392 C.3 1 RES1 0.0000 13 O 3.5370 -0.1185 -1.8788 O.3 1 RES1 0.0000 14 C 4.2820 -1.8419 -0.4724 C.3 1 RES1 0.0000 15 F 5.4076 -1.9499 -1.1811 F 1 RES1 0.0000 16 F 4.5579 -2.2124 0.7841 F 1 RES1 0.0000 17 F 3.4069 -2.7255 -0.9691 F 1 RES1 0.0000 18 N 1.2724 0.7682 -3.4315 N.1 1 RES1 0.0000 19 C 0.4067 0.9640 -4.1612 C.1 1 RES1 0.0000 20 C -0.6893 1.2050 -5.0845 C.3 1 RES1 0.0000 21 N -0.2169 -2.0920 -5.2828 N.1 1 RES1 0.0000 22 C 0.5887 -2.2530 -4.4780 C.1 1 RES1 0.0000 23 C 1.6060 -2.4494 -3.4570 C.3 1 RES1 0.0000 24 H -1.5596 0.6297 -4.7682 H 1 RES1 0.0000 25 H -0.3926 0.8936 -6.0862 H 1 RES1 0.0000 26 H -0.9332 2.2676 -5.0880 H 1 RES1 0.0000 27 H 2.6088 0.0882 -2.0965 H 1 RES1 0.0000 28 H -0.7945 -0.5202 -0.3309 H 1 RES1 0.0000 29 H -0.8156 -0.2404 2.1576 H 1 RES1 0.0000 30 H 3.3169 -0.1000 2.1826 H 1 RES1 0.0000 31 H 4.6876 2.0794 -1.1096 H 1 RES1 0.0000 32 H 3.4589 2.0398 0.1711 H 1 RES1 0.0000 33 H 6.4740 2.1583 0.6483 H 1 RES1 0.0000 34 H 5.5704 4.3043 -0.2547 H 1 RES1 0.0000 35 H 4.3133 4.3019 0.9729 H 1 RES1 0.0000 36 H 6.2032 5.7911 1.6538 H 1 RES1 0.0000 37 H 7.3287 4.4340 1.5387 H 1 RES1 0.0000 38 H 5.2297 2.1563 1.9001 H 1 RES1 0.0000 39 H 6.0644 4.4309 2.7738 H 1 RES1 0.0000 40 H 1.2888 -1.9647 -2.5321 H 1 RES1 0.0000 41 H 1.7467 -3.5172 -3.2860 H 1 RES1 0.0000 42 H 2.5444 -2.0057 -3.7917 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 1 7 4 5 1 8 4 30 1 9 5 6 1 10 5 7 1 11 7 8 1 12 7 13 1 13 7 14 1 14 8 9 1 15 9 10 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 33 1 20 10 38 1 21 11 12 1 22 11 34 1 23 11 35 1 24 12 36 1 25 12 37 1 26 12 39 1 27 13 27 1 28 14 15 1 29 14 16 1 30 14 17 1 31 18 19 3 32 19 20 1 33 20 24 1 34 20 25 1 35 20 26 1 36 21 22 3 37 22 23 1 38 23 40 1 39 23 41 1 40 23 42 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-Bn 31 32 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.1203 -0.0534 -0.1576 C.2 1 RES1 0.0000 2 C -0.0077 0.0129 1.2333 C.2 1 RES1 0.0000 3 N 1.1689 0.0075 1.8398 N.2 1 RES1 0.0000 4 C 2.2498 -0.0468 1.0625 C.2 1 RES1 0.0000 5 C 2.1364 -0.0939 -0.3207 C.2 1 RES1 0.0000 6 N 0.9527 -0.1020 -0.9354 N.2 1 RES1 0.0000 7 C -1.2350 0.1286 2.1484 C.3 1 RES1 0.0000 8 O -0.8527 0.4866 3.4277 O.3 1 RES1 0.0000 9 O -2.2127 0.9791 1.6384 O.3 1 RES1 0.0000 10 C -1.9625 2.3879 1.7382 C.3 1 RES1 0.0000 11 C -1.0019 2.8712 0.6803 C.2 1 RES1 0.0000 12 C 0.3281 3.1470 0.9926 C.2 1 RES1 0.0000 13 C 1.2326 3.4866 -0.0096 C.2 1 RES1 0.0000 14 C 0.8089 3.5575 -1.3325 C.2 1 RES1 0.0000 15 C -0.5227 3.3012 -1.6498 C.2 1 RES1 0.0000 16 C -1.4223 2.9630 -0.6467 C.2 1 RES1 0.0000 17 C -1.9452 -1.2407 2.2282 C.3 1 RES1 0.0000 18 F -2.9865 -1.2033 3.0484 F 1 RES1 0.0000 19 F -2.3751 -1.6394 1.0246 F 1 RES1 0.0000 20 F -1.0915 -2.1674 2.6792 F 1 RES1 0.0000 21 H -1.0946 -0.0451 -0.6325 H 1 RES1 0.0000 22 H 3.0198 -0.1276 -0.9488 H 1 RES1 0.0000 23 H 3.2170 -0.0493 1.5517 H 1 RES1 0.0000 24 H -2.9455 2.8374 1.6011 H 1 RES1 0.0000 25 H -1.6027 2.6234 2.7406 H 1 RES1 0.0000 26 H 0.1099 0.3710 3.4820 H 1 RES1 0.0000 27 H -2.4573 2.7466 -0.8920 H 1 RES1 0.0000 28 H -0.8556 3.3610 -2.6791 H 1 RES1 0.0000 29 H 1.5127 3.8137 -2.1153 H 1 RES1 0.0000 30 H 2.2668 3.6917 0.2421 H 1 RES1 0.0000 31 H 0.6596 3.0737 2.0240 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 21 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 23 1 9 5 6 1 10 5 22 1 11 7 8 1 12 7 9 1 13 7 17 1 14 8 26 1 15 9 10 1 16 10 11 1 17 10 24 1 18 10 25 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 31 1 23 13 14 1 24 13 30 1 25 14 15 1 26 14 29 1 27 15 16 1 28 15 28 1 29 16 27 1 30 17 18 1 31 17 19 1 32 17 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-Bn Explicit Solvent Molecule, SMD optimized 37 37 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.0024 0.7260 1.6241 N.2 1 RES1 0.0000 2 C -0.7122 -0.0719 0.8419 C.2 1 RES1 0.0000 3 C -0.7907 -1.4488 1.0691 C.2 1 RES1 0.0000 4 N -0.1348 -2.0207 2.0723 N.2 1 RES1 0.0000 5 C 0.5966 -1.2175 2.8486 C.2 1 RES1 0.0000 6 C 0.6592 0.1534 2.6300 C.2 1 RES1 0.0000 7 C -1.4124 0.5719 -0.3618 C.3 1 RES1 0.0000 8 O -1.0625 1.8889 -0.5359 O.3 1 RES1 0.0000 9 O -1.2637 -0.1994 -1.5235 O.3 1 RES1 0.0000 10 C 0.0437 -0.1924 -2.1231 C.3 1 RES1 0.0000 11 C 0.9781 -1.1949 -1.4907 C.2 1 RES1 0.0000 12 C 0.7556 -2.5614 -1.6730 C.2 1 RES1 0.0000 13 C 1.5639 -3.4970 -1.0365 C.2 1 RES1 0.0000 14 C 2.6102 -3.0733 -0.2177 C.2 1 RES1 0.0000 15 C 2.8479 -1.7126 -0.0441 C.2 1 RES1 0.0000 16 C 2.0324 -0.7775 -0.6787 C.2 1 RES1 0.0000 17 C -2.9373 0.5854 -0.1332 C.3 1 RES1 0.0000 18 F -3.4428 -0.6499 -0.0390 F 1 RES1 0.0000 19 F -3.2372 1.2293 1.0007 F 1 RES1 0.0000 20 F -3.5735 1.2048 -1.1291 F 1 RES1 0.0000 21 N 1.6011 2.9130 -0.2328 N.1 1 RES1 0.0000 22 C 2.6114 3.4591 -0.2085 C.1 1 RES1 0.0000 23 C 3.8913 4.1459 -0.1793 C.3 1 RES1 0.0000 24 H -1.3729 -2.0902 0.4169 H 1 RES1 0.0000 25 H 1.1449 -1.6731 3.6655 H 1 RES1 0.0000 26 H 1.2504 0.7957 3.2728 H 1 RES1 0.0000 27 H -0.1380 -0.4459 -3.1675 H 1 RES1 0.0000 28 H 0.4653 0.8150 -2.0814 H 1 RES1 0.0000 29 H -0.1801 2.0785 -0.1652 H 1 RES1 0.0000 30 H -0.0638 -2.8894 -2.3056 H 1 RES1 0.0000 31 H 1.3810 -4.5563 -1.1787 H 1 RES1 0.0000 32 H 3.2390 -3.8028 0.2803 H 1 RES1 0.0000 33 H 3.6611 -1.3783 0.5907 H 1 RES1 0.0000 34 H 2.2029 0.2850 -0.5319 H 1 RES1 0.0000 35 H 4.4676 3.8731 -1.0637 H 1 RES1 0.0000 36 H 3.7228 5.2229 -0.1714 H 1 RES1 0.0000 37 H 4.4374 3.8547 0.7182 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 24 1 7 4 5 1 8 5 6 1 9 5 25 1 10 6 26 1 11 7 8 1 12 7 9 1 13 7 17 1 14 8 29 1 15 9 10 1 16 10 11 1 17 10 27 1 18 10 28 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 30 1 23 13 14 1 24 13 31 1 25 14 15 1 26 14 32 1 27 15 16 1 28 15 33 1 29 16 34 1 30 17 18 1 31 17 19 1 32 17 20 1 33 21 22 3 34 22 23 1 35 23 35 1 36 23 36 1 37 23 37 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-Bn 2 Explicit Solvent Molecules, SMD optimized 43 42 1 SMALL NO_CHARGES **** **** @ATOM 1 C -1.1777 -0.6142 -1.6271 C.2 1 RES1 0.0000 2 C -0.1117 -0.5764 -0.7250 C.2 1 RES1 0.0000 3 N 0.8799 0.2919 -0.8489 N.2 1 RES1 0.0000 4 C 0.8038 1.1555 -1.8618 C.2 1 RES1 0.0000 5 C -0.2660 1.1340 -2.7490 C.2 1 RES1 0.0000 6 N -1.2547 0.2435 -2.6384 N.2 1 RES1 0.0000 7 C -0.0646 -1.5208 0.4824 C.3 1 RES1 0.0000 8 O 0.9207 -1.1817 1.3807 O.3 1 RES1 0.0000 9 O -1.3237 -1.6752 1.0771 O.3 1 RES1 0.0000 10 C -1.8030 -0.5603 1.8504 C.3 1 RES1 0.0000 11 C -2.4544 0.4999 0.9969 C.2 1 RES1 0.0000 12 C -1.8090 1.7104 0.7440 C.2 1 RES1 0.0000 13 C -2.3820 2.6514 -0.1090 C.2 1 RES1 0.0000 14 C -3.6076 2.3854 -0.7140 C.2 1 RES1 0.0000 15 C -4.2644 1.1830 -0.4544 C.2 1 RES1 0.0000 16 C -3.6915 0.2476 0.4008 C.2 1 RES1 0.0000 17 C 0.2861 -2.9462 0.0100 C.3 1 RES1 0.0000 18 F 1.4498 -2.9472 -0.6518 F 1 RES1 0.0000 19 F 0.4073 -3.7859 1.0395 F 1 RES1 0.0000 20 F -0.6438 -3.4462 -0.8117 F 1 RES1 0.0000 21 N 1.7447 1.5471 1.9519 N.1 1 RES1 0.0000 22 C 2.1565 2.5902 1.7001 C.1 1 RES1 0.0000 23 C 2.6756 3.9053 1.3667 C.3 1 RES1 0.0000 24 C 4.0129 0.8834 -0.3741 C.1 1 RES1 0.0000 25 C 4.0238 -0.4063 0.2973 C.3 1 RES1 0.0000 26 N 4.0111 1.9063 -0.9001 N.1 1 RES1 0.0000 27 H -1.9821 -1.3317 -1.5100 H 1 RES1 0.0000 28 H -0.3229 1.8469 -3.5640 H 1 RES1 0.0000 29 H 1.6093 1.8741 -1.9673 H 1 RES1 0.0000 30 H -2.5290 -1.0011 2.5333 H 1 RES1 0.0000 31 H -0.9839 -0.1405 2.4388 H 1 RES1 0.0000 32 H 1.1784 -0.2454 1.2910 H 1 RES1 0.0000 33 H -4.1979 -0.6925 0.5983 H 1 RES1 0.0000 34 H -5.2230 0.9776 -0.9176 H 1 RES1 0.0000 35 H -4.0526 3.1133 -1.3831 H 1 RES1 0.0000 36 H -1.8691 3.5866 -0.3056 H 1 RES1 0.0000 37 H -0.8452 1.9062 1.2050 H 1 RES1 0.0000 38 H 2.2247 4.6512 2.0217 H 1 RES1 0.0000 39 H 3.7582 3.9089 1.4958 H 1 RES1 0.0000 40 H 2.4338 4.1316 0.3276 H 1 RES1 0.0000 41 H 3.2525 -1.0439 -0.1347 H 1 RES1 0.0000 42 H 5.0026 -0.8711 0.1736 H 1 RES1 0.0000 43 H 3.8218 -0.2596 1.3592 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 27 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 29 1 9 5 6 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 17 1 14 8 32 1 15 9 10 1 16 10 11 1 17 10 30 1 18 10 31 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 37 1 23 13 14 1 24 13 36 1 25 14 15 1 26 14 35 1 27 15 16 1 28 15 34 1 29 16 33 1 30 17 18 1 31 17 19 1 32 17 20 1 33 21 22 3 34 22 23 1 35 23 38 1 36 23 39 1 37 23 40 1 38 24 25 1 39 24 26 3 40 25 41 1 41 25 42 1 42 25 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-2ME 28 28 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0092 -0.0105 -0.0107 C.2 1 RES1 0.0000 2 N -0.0180 -0.0109 1.3195 N.2 1 RES1 0.0000 3 C 1.1698 -0.0045 1.9205 C.2 1 RES1 0.0000 4 C 2.3586 -0.0143 1.1973 C.2 1 RES1 0.0000 5 N 2.3674 -0.0249 -0.1329 N.2 1 RES1 0.0000 6 C 1.1854 -0.0162 -0.7346 C.2 1 RES1 0.0000 7 C 1.1708 -0.0150 -2.2680 C.3 1 RES1 0.0000 8 O 0.0541 -0.7360 -2.7437 O.3 1 RES1 0.0000 9 C 0.2579 -2.1000 -3.0852 C.3 1 RES1 0.0000 10 C 0.4937 -2.9862 -1.8802 C.3 1 RES1 0.0000 11 O 1.7973 -2.7503 -1.3824 O.3 1 RES1 0.0000 12 C 1.9826 -3.2527 -0.0768 C.3 1 RES1 0.0000 13 C 0.9226 1.4222 -2.7715 C.3 1 RES1 0.0000 14 F -0.2733 1.8678 -2.3662 F 1 RES1 0.0000 15 O 2.3673 -0.4018 -2.8142 O.3 1 RES1 0.0000 16 F 1.8474 2.2552 -2.2912 F 1 RES1 0.0000 17 F 0.9562 1.4809 -4.0981 F 1 RES1 0.0000 18 H -0.9636 -0.0115 -0.5243 H 1 RES1 0.0000 19 H 1.1773 0.0024 3.0052 H 1 RES1 0.0000 20 H 3.3202 -0.0188 1.6995 H 1 RES1 0.0000 21 H -0.6648 -2.4012 -3.5813 H 1 RES1 0.0000 22 H 1.0863 -2.1952 -3.7910 H 1 RES1 0.0000 23 H 3.0062 -3.0259 0.2178 H 1 RES1 0.0000 24 H 1.2875 -2.7715 0.6240 H 1 RES1 0.0000 25 H 1.8265 -4.3371 -0.0482 H 1 RES1 0.0000 26 H -0.2509 -2.7582 -1.1049 H 1 RES1 0.0000 27 H 0.3875 -4.0410 -2.1665 H 1 RES1 0.0000 28 H 2.7657 -1.0577 -2.2232 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 18 1 4 2 3 1 5 3 4 1 6 3 19 1 7 4 5 1 8 4 20 1 9 5 6 1 10 6 7 1 11 7 8 1 12 7 13 1 13 7 15 1 14 8 9 1 15 9 10 1 16 9 21 1 17 9 22 1 18 10 11 1 19 10 26 1 20 10 27 1 21 11 12 1 22 12 23 1 23 12 24 1 24 12 25 1 25 13 14 1 26 13 16 1 27 13 17 1 28 15 28 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-2ME Explicit Solvent Molecule, SMD optimized 34 33 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0721 0.1480 0.2902 C.2 1 RES1 0.0000 2 C -0.3568 0.0071 1.6480 C.2 1 RES1 0.0000 3 N 0.6078 0.0484 2.5665 N.2 1 RES1 0.0000 4 C 1.8505 0.2288 2.1249 C.2 1 RES1 0.0000 5 C 2.1299 0.3712 0.7679 C.2 1 RES1 0.0000 6 N 1.1666 0.3373 -0.1487 N.2 1 RES1 0.0000 7 C -1.1950 0.1228 -0.7538 C.3 1 RES1 0.0000 8 O -0.7595 -0.1643 -2.0209 O.3 1 RES1 0.0000 9 O -2.2781 -0.6605 -0.3158 O.3 1 RES1 0.0000 10 C -2.2919 -2.0436 -0.6805 C.3 1 RES1 0.0000 11 C -1.2049 -2.8536 -0.0155 C.3 1 RES1 0.0000 12 O 0.0285 -2.5273 -0.6261 O.3 1 RES1 0.0000 13 C 1.1444 -2.9753 0.1139 C.3 1 RES1 0.0000 14 C -1.8082 1.5371 -0.8493 C.3 1 RES1 0.0000 15 F -2.7577 1.5948 -1.7861 F 1 RES1 0.0000 16 F -2.3623 1.9160 0.3094 F 1 RES1 0.0000 17 F -0.8776 2.4461 -1.1629 F 1 RES1 0.0000 18 H -1.3742 -0.1423 1.9905 H 1 RES1 0.0000 19 H 2.6467 0.2623 2.8603 H 1 RES1 0.0000 20 H 3.1473 0.5173 0.4218 H 1 RES1 0.0000 21 H -3.2673 -2.4031 -0.3533 H 1 RES1 0.0000 22 H -2.2250 -2.1432 -1.7665 H 1 RES1 0.0000 23 H 2.0400 -2.6825 -0.4341 H 1 RES1 0.0000 24 H 1.1597 -2.5180 1.1120 H 1 RES1 0.0000 25 H 1.1300 -4.0662 0.2258 H 1 RES1 0.0000 26 H -1.1713 -2.6324 1.0598 H 1 RES1 0.0000 27 H -1.4214 -3.9227 -0.1400 H 1 RES1 0.0000 28 H 0.0286 -0.7402 -2.0010 H 1 RES1 0.0000 29 N 1.6362 -1.5062 -3.0266 N.1 1 RES1 0.0000 30 C 2.6142 -1.9973 -3.3763 C.1 1 RES1 0.0000 31 C 3.8526 -2.6225 -3.8106 C.3 1 RES1 0.0000 32 H 4.5005 -2.7785 -2.9476 H 1 RES1 0.0000 33 H 3.6300 -3.5823 -4.2769 H 1 RES1 0.0000 34 H 4.3537 -1.9750 -4.5303 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 18 1 6 3 4 1 7 4 5 1 8 4 19 1 9 5 6 1 10 5 20 1 11 7 8 1 12 7 9 1 13 7 14 1 14 8 28 1 15 9 10 1 16 10 11 1 17 10 21 1 18 10 22 1 19 11 12 1 20 11 26 1 21 11 27 1 22 12 13 1 23 13 23 1 24 13 24 1 25 13 25 1 26 14 15 1 27 14 16 1 28 14 17 1 29 29 30 3 30 30 31 1 31 31 32 1 32 31 33 1 33 31 34 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-2ME 2 Explicit Solvent Molecules, SMD optimized 40 38 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.5526 0.7776 -0.0569 C.2 1 RES1 0.0000 2 N 0.3183 0.5856 1.2379 N.2 1 RES1 0.0000 3 C 1.3239 0.1145 1.9667 C.2 1 RES1 0.0000 4 C 2.5716 -0.1577 1.4079 C.2 1 RES1 0.0000 5 N 2.8067 0.0361 0.1101 N.2 1 RES1 0.0000 6 C 1.7970 0.5025 -0.6206 C.2 1 RES1 0.0000 7 C 1.0646 -0.1035 3.4639 C.3 1 RES1 0.0000 8 O 1.9020 -1.1105 3.9759 O.3 1 RES1 0.0000 9 C 1.3872 -2.4468 4.0014 C.3 1 RES1 0.0000 10 C 1.1283 -3.0263 2.6296 C.3 1 RES1 0.0000 11 O -0.0137 -2.3923 2.0764 O.3 1 RES1 0.0000 12 C -0.1345 -2.5769 0.6788 C.3 1 RES1 0.0000 13 C 1.4992 1.1579 4.2365 C.3 1 RES1 0.0000 14 F 2.8103 1.3882 4.0987 F 1 RES1 0.0000 15 O -0.2680 -0.2594 3.7605 O.3 1 RES1 0.0000 16 F 0.8526 2.2423 3.7936 F 1 RES1 0.0000 17 F 1.2449 1.0427 5.5418 F 1 RES1 0.0000 18 C -2.7662 0.1965 1.8766 C.1 1 RES1 0.0000 19 N -2.8662 -0.9350 2.0593 N.1 1 RES1 0.0000 20 C -2.6493 1.6273 1.6513 C.3 1 RES1 0.0000 21 H 3.3831 -0.5402 2.0161 H 1 RES1 0.0000 22 H 1.9726 0.6628 -1.6787 H 1 RES1 0.0000 23 H -0.2646 1.1540 -0.6633 H 1 RES1 0.0000 24 H 2.1624 -3.0293 4.4981 H 1 RES1 0.0000 25 H 0.4789 -2.4837 4.6079 H 1 RES1 0.0000 26 H -0.9797 -1.9756 0.3458 H 1 RES1 0.0000 27 H 0.7756 -2.2424 0.1648 H 1 RES1 0.0000 28 H -0.3135 -3.6310 0.4379 H 1 RES1 0.0000 29 H 1.9990 -2.8684 1.9806 H 1 RES1 0.0000 30 H 0.9542 -4.1054 2.7210 H 1 RES1 0.0000 31 H -0.6575 -0.8416 3.0825 H 1 RES1 0.0000 32 H -1.9916 2.0552 2.4084 H 1 RES1 0.0000 33 H -2.2259 1.8001 0.6613 H 1 RES1 0.0000 34 H -3.6368 2.0861 1.7151 H 1 RES1 0.0000 35 N -2.6241 0.1004 -1.4480 N.1 1 RES1 0.0000 36 C -3.1487 -0.8855 -1.1726 C.1 1 RES1 0.0000 37 C -3.8124 -2.1313 -0.8222 C.3 1 RES1 0.0000 38 H -4.6765 -1.9155 -0.1933 H 1 RES1 0.0000 39 H -4.1384 -2.6372 -1.7315 H 1 RES1 0.0000 40 H -3.1181 -2.7698 -0.2746 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 23 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 22 1 11 7 8 1 12 7 13 1 13 7 15 1 14 8 9 1 15 9 10 1 16 9 24 1 17 9 25 1 18 10 11 1 19 10 29 1 20 10 30 1 21 11 12 1 22 12 26 1 23 12 27 1 24 12 28 1 25 13 14 1 26 13 16 1 27 13 17 1 28 15 31 1 29 18 19 3 30 18 20 1 31 20 32 1 32 20 33 1 33 20 34 1 34 35 36 3 35 36 37 1 36 37 38 1 37 37 39 1 38 37 40 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-iPr 27 27 1 SMALL NO_CHARGES **** **** @ATOM 1 C -0.0154 0.0457 -0.0100 C.2 1 RES1 0.0000 2 C -0.0145 0.0392 1.3808 C.2 1 RES1 0.0000 3 N 1.1249 0.0182 2.0687 N.2 1 RES1 0.0000 4 C 2.2509 0.0067 1.3681 C.2 1 RES1 0.0000 5 C 2.2481 0.0112 -0.0276 C.2 1 RES1 0.0000 6 N 1.1128 0.0291 -0.7175 N.2 1 RES1 0.0000 7 C 3.5585 -0.0296 2.1680 C.3 1 RES1 0.0000 8 O 3.3110 -0.3453 3.4941 O.3 1 RES1 0.0000 9 O 4.4849 -0.8776 1.5867 O.3 1 RES1 0.0000 10 C 4.2011 -2.2884 1.6931 C.3 1 RES1 0.0000 11 C 4.5072 -2.9023 0.3389 C.3 1 RES1 0.0000 12 C 4.2275 1.3610 2.1259 C.3 1 RES1 0.0000 13 F 5.3477 1.3832 2.8348 F 1 RES1 0.0000 14 C 5.0442 -2.8802 2.8099 C.3 1 RES1 0.0000 15 F 4.5187 1.7281 0.8718 F 1 RES1 0.0000 16 F 3.3944 2.2795 2.6310 F 1 RES1 0.0000 17 H 3.1808 -0.0025 -0.5801 H 1 RES1 0.0000 18 H -0.9474 0.0622 -0.5641 H 1 RES1 0.0000 19 H -0.9391 0.0482 1.9466 H 1 RES1 0.0000 20 H 3.1377 -2.4140 1.9274 H 1 RES1 0.0000 21 H 2.3594 -0.2370 3.6471 H 1 RES1 0.0000 22 H 4.3612 -3.9837 0.3730 H 1 RES1 0.0000 23 H 3.8598 -2.4877 -0.4359 H 1 RES1 0.0000 24 H 5.5460 -2.6998 0.0693 H 1 RES1 0.0000 25 H 4.8471 -3.9506 2.9048 H 1 RES1 0.0000 26 H 6.1033 -2.7393 2.5825 H 1 RES1 0.0000 27 H 4.8195 -2.3893 3.7559 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 18 1 4 2 3 1 5 2 19 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 17 1 11 7 8 1 12 7 9 1 13 7 12 1 14 8 21 1 15 9 10 1 16 10 11 1 17 10 14 1 18 10 20 1 19 11 22 1 20 11 23 1 21 11 24 1 22 12 13 1 23 12 15 1 24 12 16 1 25 14 25 1 26 14 26 1 27 14 27 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-iPr Explicit Solvent Molecule, SMD optimized 33 32 1 SMALL NO_CHARGES **** **** @ATOM 1 N -0.3173 -0.2267 -0.6879 N.2 1 RES1 0.0000 2 C -0.6166 -0.1756 0.6087 C.2 1 RES1 0.0000 3 C 0.3705 -0.0773 1.5859 C.2 1 RES1 0.0000 4 N 1.6602 -0.0356 1.2625 N.2 1 RES1 0.0000 5 C 1.9601 -0.0956 -0.0289 C.2 1 RES1 0.0000 6 C 0.9741 -0.1848 -1.0098 C.2 1 RES1 0.0000 7 C 3.4471 -0.0411 -0.3990 C.3 1 RES1 0.0000 8 C 3.8093 1.4008 -0.8202 C.3 1 RES1 0.0000 9 F 3.5909 2.2465 0.1976 F 1 RES1 0.0000 10 O 4.2605 -0.3873 0.6644 O.3 1 RES1 0.0000 11 O 3.7341 -0.8007 -1.5180 O.3 1 RES1 0.0000 12 C 3.6708 -2.2396 -1.3406 C.3 1 RES1 0.0000 13 C 5.0808 -2.7817 -1.1880 C.3 1 RES1 0.0000 14 C 2.9631 -2.8090 -2.5549 C.3 1 RES1 0.0000 15 F 5.0952 1.5044 -1.1581 F 1 RES1 0.0000 16 F 3.0827 1.8262 -1.8608 F 1 RES1 0.0000 17 H 1.2350 -0.2254 -2.0612 H 1 RES1 0.0000 18 H -1.6646 -0.2116 0.8845 H 1 RES1 0.0000 19 H 0.1128 -0.0325 2.6378 H 1 RES1 0.0000 20 H 3.0908 -2.4509 -0.4366 H 1 RES1 0.0000 21 H 3.8761 -0.0938 1.5120 H 1 RES1 0.0000 22 H 2.9367 -3.8989 -2.4892 H 1 RES1 0.0000 23 H 1.9377 -2.4419 -2.6248 H 1 RES1 0.0000 24 H 3.4994 -2.5309 -3.4661 H 1 RES1 0.0000 25 H 5.0492 -3.8663 -1.0589 H 1 RES1 0.0000 26 H 5.6645 -2.5574 -2.0851 H 1 RES1 0.0000 27 H 5.5749 -2.3374 -0.3240 H 1 RES1 0.0000 28 N 4.1611 0.6085 3.3820 N.1 1 RES1 0.0000 29 C 4.2394 1.0930 4.4205 C.1 1 RES1 0.0000 30 C 4.3370 1.7052 5.7348 C.3 1 RES1 0.0000 31 H 3.8213 2.6656 5.7251 H 1 RES1 0.0000 32 H 3.8755 1.0500 6.4738 H 1 RES1 0.0000 33 H 5.3867 1.8571 5.9861 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 18 1 5 3 4 1 6 3 19 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 17 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 15 1 16 8 16 1 17 10 21 1 18 11 12 1 19 12 13 1 20 12 14 1 21 12 20 1 22 13 25 1 23 13 26 1 24 13 27 1 25 14 22 1 26 14 23 1 27 14 24 1 28 28 29 3 29 29 30 1 30 30 31 1 31 30 32 1 32 30 33 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MIN H-iPr 2 Explicit Solvent Molecules, SMD optimized 39 37 1 SMALL NO_CHARGES **** **** @ATOM 1 C -2.8742 -1.8755 -0.7681 C.1 1 RES1 0.0000 2 O 2.1893 -1.0018 0.0607 O.3 1 RES1 0.0000 3 C -4.1464 -1.8777 -1.4678 C.3 1 RES1 0.0000 4 H 2.4933 -3.6607 0.3056 H 1 RES1 0.0000 5 H -4.2232 -0.9741 -2.0731 H 1 RES1 0.0000 6 C 1.3897 1.2468 -1.4763 C.2 1 RES1 0.0000 7 H -4.2062 -2.7577 -2.1087 H 1 RES1 0.0000 8 H 2.4242 -2.9163 -2.6634 H 1 RES1 0.0000 9 H -4.9569 -1.8966 -0.7389 H 1 RES1 0.0000 10 F 2.4988 -0.1146 2.6262 F 1 RES1 0.0000 11 N -1.8678 -1.8693 -0.2145 N.1 1 RES1 0.0000 12 C 2.7231 -2.1311 -1.9656 C.3 1 RES1 0.0000 13 H 3.7029 -2.3888 -1.5545 H 1 RES1 0.0000 14 H 2.8084 -1.1910 -2.5135 H 1 RES1 0.0000 15 H 0.7426 -1.6970 -1.2574 H 1 RES1 0.0000 16 C 1.7058 -2.0222 -0.8463 C.3 1 RES1 0.0000 17 C 1.5324 -3.3367 -0.1034 C.3 1 RES1 0.0000 18 H 1.1748 -4.1043 -0.7941 H 1 RES1 0.0000 19 H 0.8181 -3.2433 0.7146 H 1 RES1 0.0000 20 F 3.0019 1.3271 1.1040 F 1 RES1 0.0000 21 C 1.9885 0.6553 1.6626 C.3 1 RES1 0.0000 22 F 1.1852 1.5528 2.2462 F 1 RES1 0.0000 23 C 1.2150 -0.1797 0.6235 C.3 1 RES1 0.0000 24 C 0.6076 0.7592 -0.4290 C.2 1 RES1 0.0000 25 N -0.6713 1.0926 -0.2971 N.2 1 RES1 0.0000 26 H -0.4829 -1.1238 0.7769 H 1 RES1 0.0000 27 O 0.2564 -0.8496 1.3547 O.3 1 RES1 0.0000 28 C -1.1783 1.9042 -1.2218 C.2 1 RES1 0.0000 29 C -0.4008 2.3899 -2.2698 C.2 1 RES1 0.0000 30 N 0.8843 2.0650 -2.3969 N.2 1 RES1 0.0000 31 H 2.4333 0.9683 -1.5672 H 1 RES1 0.0000 32 H -0.8284 3.0523 -3.0143 H 1 RES1 0.0000 33 H -2.2248 2.1747 -1.1305 H 1 RES1 0.0000 34 N -4.1174 0.8971 0.3615 N.1 1 RES1 0.0000 35 C -3.3926 0.9715 1.2516 C.1 1 RES1 0.0000 36 C -2.4822 1.0693 2.3813 C.3 1 RES1 0.0000 37 H -1.6999 0.3171 2.2789 H 1 RES1 0.0000 38 H -2.0262 2.0601 2.3900 H 1 RES1 0.0000 39 H -3.0361 0.9140 3.3077 H 1 RES1 0.0000 @BOND 1 1 3 1 2 1 11 3 3 2 16 1 4 2 23 1 5 3 5 1 6 3 7 1 7 3 9 1 8 4 17 1 9 6 24 1 10 6 30 1 11 6 31 1 12 8 12 1 13 10 21 1 14 12 13 1 15 12 14 1 16 12 16 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 20 21 1 22 21 22 1 23 21 23 1 24 23 24 1 25 23 27 1 26 24 25 1 27 25 28 1 28 26 27 1 29 28 29 1 30 28 33 1 31 29 30 1 32 29 32 1 33 34 35 3 34 35 36 1 35 36 37 1 36 36 38 1 37 36 39 1 @SUBSTRUCTURE 1 RES1 1