54694216 -OEChem-04252407223D 40 43 0 0 0 0 0 0 0999 V2000 3.0428 -2.6119 1.0413 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 -2.8436 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 1.8086 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 0.2553 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -1.1045 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.4603 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 0.6432 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 1.3183 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.7389 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -2.0659 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -0.1083 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 -1.5536 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 1.4095 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 2.2536 -0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 0.0802 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 0.0366 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 -1.2347 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 2.4364 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 3.2802 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -1.8677 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 0.4136 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 0.3699 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 3.3716 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -2.6461 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 0.5585 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -3.1167 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 0.6987 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 2.1904 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -0.0285 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 -0.1065 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -0.5853 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 2.5093 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 4.0073 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 -1.7587 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7738 0.5605 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 0.4829 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 4.1711 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 -3.2335 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -3.6560 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9722 0.8181 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 39 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 40 1 0 0 0 0 M END > 54694216 > 0.6 > 1 5 4 6 3 2 > 40 1 -0.08 10 -0.15 11 0.03 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.11 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.29 40 0.15 5 0.15 6 -0.01 7 0.62 8 0.12 9 0.08 > 3 > 6 1 2 donor 1 3 acceptor 5 1 12 17 20 24 rings 6 11 15 16 21 22 25 rings 6 4 5 6 7 9 10 rings 6 8 13 14 18 19 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342914800000001 > 97.125 > 30.448 > 1100329 8 18410295808784133162 11405975 8 18411703201232437195 11680986 33 18410012177933877642 12035758 1 18337657656059262730 12166972 35 18201998777046712395 12173636 292 17474386258818843628 12236239 1 17846776292119125599 12403259 415 18186517684077984997 12422481 6 18192683801073960808 12553582 1 18338232644305464906 12616971 3 17989489598432220425 12741549 16 16915649278100917714 13140716 1 18411140263963652611 13533116 47 18273212019411590649 13540713 4 18264216974613974291 13583140 156 18040440975558571883 13590594 115 18267028249784128544 14170010 4 18341891887879916208 14347329 18 16155382058405266741 14466204 15 18050286960245201977 14739800 52 17203034287801285800 14950920 106 18122377677550751249 14955137 171 17838085643910756202 15475509 35 16950561052166193363 15475509 8 17771089110585765910 1601671 61 18124600777591265955 16994733 274 15357994351768774414 17349148 13 17988645160148051979 17492 54 18262821609254955374 1813 80 18129107710398264022 18222031 100 18200590277029660558 18785283 64 18335706069605495838 20028762 73 18059566963165238279 20369508 70 18336826403461784078 20554085 129 17630310060497021104 20612939 158 18341892987607873797 20642791 105 17537707799514515078 20642791 239 18044687324140662134 20642791 35 18411706491456557910 20691752 17 17749661999819483330 20739085 24 18264508229679643249 21033648 144 18411129269020928831 21033648 29 17676761007807147397 22182313 1 18042385989599266332 23366157 5 18188206615273744818 23559900 14 18413106178000744898 23569914 2 16010969117136570231 24771750 20 18118142474529424326 25147074 1 18129652119036040055 3178227 256 18264222339449977683 335352 9 18339081493162480615 3411729 13 18342450487485251584 350125 39 18339368444217465417 352729 6 17109880592126736238 3633792 109 18341602695295666389 474 4 18337668728036753385 495365 180 17988921214717428690 5104073 3 18411991282269652939 513532 50 17346320431868357108 57724786 102 18410301315406888969 5895379 119 16413815716135228201 59554788 170 18335983090875564557 59755656 215 18411419536044172484 633830 44 18342174454200287327 7364860 26 18342458166686225328 7495541 125 18114755866583045843 9841814 1 18335133151391820050 9971528 1 17917146100773919962 9981440 41 17906446980825526640 > 501.62 10.95 3.78 1.18 12.7 1.43 -0.03 -0.54 0.14 -6.56 -0.08 0.12 0.2 0.25 > 1103.146 > 270.6 > 2 5 10 $$$$