65558 -OEChem-04242418203D 58 62 0 0 0 0 0 0 0999 V2000 1.5619 3.7567 -0.1808 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 1.7235 1.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 1.9463 -1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6102 -1.8464 -0.9344 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7206 -1.8917 0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 -0.3895 0.7869 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9283 -0.1707 -0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 0.1540 -0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 0.1163 0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0170 -1.9332 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1305 -1.9174 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 -0.9624 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1248 -0.8873 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1717 -0.9593 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2802 -0.7634 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5957 -0.6736 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6957 -0.6277 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -1.3099 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0439 0.2385 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8827 -1.4190 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 0.4116 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.1260 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -0.1315 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 -1.0339 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 0.5143 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5117 -1.1708 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7667 0.6597 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.0860 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 1.0997 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 1.0295 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 1.1062 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 2.2737 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -0.0949 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 2.2806 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 -0.0879 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5992 -1.6126 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3122 -2.9488 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4430 -2.8698 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7010 -1.7352 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8643 -0.1493 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5543 -1.4721 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6776 -1.1192 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9588 0.0036 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1636 -2.3828 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2760 -2.5463 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1653 -2.0262 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6547 0.7487 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 -2.2378 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7469 1.0438 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.5346 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 1.2307 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -1.7955 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4105 1.4813 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 -0.3524 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 -0.4866 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -1.0306 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 3.2076 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -1.0364 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 30 2 0 0 0 0 3 31 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 44 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 45 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 8 54 1 0 0 0 0 9 23 1 0 0 0 0 9 31 1 0 0 0 0 9 55 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 19 25 2 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 21 27 2 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 65558 > 1 > 1 4 3 2 5 7 6 > 50 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.41 14 0.25 15 0.25 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.09 3 -0.57 30 0.54 31 0.54 32 0.18 33 -0.15 34 -0.15 35 -0.15 4 -0.82 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.82 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.7 7 -0.7 8 -0.55 9 -0.55 > 9.2 > 13 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 8 donor 1 9 donor 3 4 6 12 cation 3 5 7 13 cation 5 4 6 10 12 14 rings 5 5 7 11 13 15 rings 6 16 18 19 22 24 25 rings 6 17 20 21 23 26 27 rings 6 28 29 32 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0001001600000001 > 128.5102 > 65.974 > 10 15 11600008747765222237 10076449 9 18412266117184673176 11061554 47 10015592701063244379 11408170 108 17775291529879369542 11409948 41 15647602364946139946 11411753 29 18411693288105844985 11607047 141 11311789333209158412 11607047 191 10952047845440956044 11607047 74 18190467250310834820 11672396 167 18271521018569751655 12013929 2 18335698339708893921 12498461 61 17775281708471013471 12522641 33 13117998890503309144 12539745 222 17988928829705774489 12741549 16 17632577149729823929 13383668 1 18261107419346977786 13553643 46 12679467482828025875 14251764 46 17561082505576146706 14344974 52 11458432344917372249 15065858 18 18412256237968549584 15219723 13 14405194929080459604 15247644 1 18342177769298946287 15461852 350 17749109955452450820 15510794 2 18412544309998988257 155225 1 8862943874706517503 15706992 2 9583517633316081627 15890870 6 18040154019702737091 16067689 302 18272654494187240950 16728433 110 18272647974859018800 1754911 235 12973604447995903835 19302320 297 11384108644524876474 20105231 36 18410855464513254607 20156587 128 15719382898125940774 2026 5 18340768143709754407 20771845 65 18201719582904325800 21057603 192 18336260139018405933 21267235 1 18410009939992471065 21792961 116 17967255295928588841 232437 2 18411699885074371371 23569917 315 18044380664167863651 3991529 128 13182737061932196410 4339292 15 18333167262939427325 44389302 135 17203330009295494807 54039377 194 18409449184793419828 5719381 82 18334858324644791923 57828716 8 17418086651768630927 58902169 19 15575007199458242334 5937810 71 12180109957604909639 59521270 166 17676764298385202711 636775 8 17458069283578235939 6673363 416 11530480039747396719 9663363 56 18410571786133476840 9937071 3 18202568379714863134 9962374 69 18059847411037382285 > 680.53 45.78 2.39 0.99 7.85 1.8 0 -39.31 2.05 -0.65 0.16 -0.43 -0.06 2.56 > 1492.181 > 369.3 > 2 5 10 $$$$