41043378 -OEChem-05032420443D 49 52 0 1 0 0 0 0 0999 V2000 -1.5450 2.2913 0.2885 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 2.1355 -1.2874 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -3.9244 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 -2.1523 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 3.0216 -0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 2.0152 1.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 3.6375 -0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -1.5201 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 1.2059 -0.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -2.6274 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 -1.4975 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -3.9456 -0.5668 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6682 -2.8492 1.0996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6999 -0.5177 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -5.1203 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -3.0582 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.7907 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 -0.9662 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 0.0467 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 1.8398 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 1.3989 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -0.3594 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 2.3449 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 0.5850 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 1.9347 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 1.7779 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 1.1386 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 0.9396 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 1.4344 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 -2.6326 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 -2.4976 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -1.3163 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 -0.7077 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -4.1226 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -2.8791 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 -5.0196 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -6.0572 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 -5.2020 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -2.9725 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -4.0598 2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -2.3198 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 0.4614 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 -1.4055 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 3.4028 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 0.2672 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 2.6681 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 0.8260 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1942 0.4575 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3457 1.4176 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 41043378 > 0.8 > 1 11 35 9 31 25 7 33 37 29 15 45 42 40 14 5 26 32 44 13 34 23 48 47 24 38 8 27 41 16 43 46 2 18 22 10 39 20 17 3 12 36 4 19 6 28 30 21 > 35 1 1.5 10 0.37 11 0.37 12 0.28 13 0.28 14 0.11 17 0.21 18 0.47 19 0.09 2 -0.08 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.02 27 -0.15 28 -0.15 29 -0.11 3 -0.56 4 -0.57 42 0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 > 5.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 2 26 27 28 29 rings 6 14 17 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 3 8 10 11 12 13 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 027245B200000001 > 82.4622 > 55.866 > 10074138 170 18194656354592611090 10090160 65 18340199688029895269 10675989 125 17323222729338015157 10930396 42 15894448638577379216 1100329 8 18338516451481124296 11370993 70 18336546027912428657 11421498 54 17774439352970884329 11513181 2 18272937119708583759 11991303 11 18187930615821226566 12160290 23 18049473570521897235 12788726 201 18120076536288287307 13052359 8 18338797926357082077 13140716 1 18265614475705427944 13540713 5 18044648940176680244 13590594 115 17834674181806547391 13692114 37 18200012062677943367 138480 1 17403176997888446822 14787075 74 18131063810235255041 14790565 3 18411699898080924156 14866123 147 18336256912442125690 15475509 84 17828215620350225115 17138139 8 17771311384197252397 17980427 23 11963958014592642509 20028762 73 18272362028156630615 20197701 30 18334851689057352793 20775438 99 16186594290315932807 21041028 32 17758684729586282994 21133410 90 17129312124138967939 21197605 99 18337964475849561595 23559900 14 17547001932501719861 23598288 3 18119538883971313982 3383291 50 18198338456226929190 352729 6 18339940280199389013 4409770 3 18267865171485236183 474229 33 18411417293717549597 5104073 3 18191571147173534008 5171179 24 17483387908696451936 5486654 2 18412266138069062317 > 565.2 9.43 5.71 1.29 1.05 7.26 -0.32 -9.08 -0.72 -1.95 1.16 -0.89 0.93 0.48 > 1205.594 > 314.5 > 2 5 10 $$$$