70611858 -OEChem-03292403013D 56 59 0 1 0 0 0 0 0999 V2000 0.9390 -0.3254 -1.2806 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4232 -0.0705 -1.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 -1.6580 1.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 0.3927 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 3.2466 0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 -2.2751 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.5241 -1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 0.0243 0.1954 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3118 1.1389 -0.3204 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0719 1.1406 0.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7728 -0.2364 0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5307 0.3715 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5735 -1.3225 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 2.3972 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -1.4436 0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5914 1.9159 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.2693 0.7049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9048 2.3187 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 0.1332 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 0.9071 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -0.2779 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 2.2471 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -0.1370 2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -1.5760 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 0.8418 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -1.7916 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.6917 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 -0.4667 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -3.0098 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 0.9757 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 1.2874 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 -1.4561 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 -2.1519 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 3.1788 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 2.8173 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -2.3510 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 2.3119 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 2.3259 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 3.2592 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 2.3660 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 0.9973 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 0.2340 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 -0.7546 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 0.7180 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 0.0045 2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -1.0318 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -2.4890 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 0.3037 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -2.4528 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 1.7162 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 -2.1567 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 -2.1890 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 -3.0600 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 -3.8500 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -3.1496 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 -3.2449 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 56 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 70611858 > 0.8 > 1 2 > 26 1 -0.34 11 0.34 12 0.34 15 0.28 17 0.28 18 0.06 2 -0.68 20 -0.12 21 0.45 22 0.49 24 -0.29 25 -0.14 26 0.34 27 -0.12 28 0.54 29 0.14 3 -0.68 4 -0.57 47 0.15 48 0.4 49 0.4 5 -0.57 50 0.15 56 0.4 6 -0.68 7 -0.57 > 3.2 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 8 9 12 14 16 rings 6 10 11 17 18 20 22 rings 6 17 20 24 25 27 28 rings 6 8 9 10 11 13 15 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 90 > 0435739200000001 > 97.9585 > 66.077 > 10366900 7 17748547051973536537 11961588 58 16805891792066125476 12011746 2 18259707795797251204 12236239 1 17847065501751960593 12403259 226 18410569565725653341 12403259 415 18272362049399260649 12916754 54 18413108364281296161 13009979 54 17703518688167868624 13224815 77 18334005108201344289 13533116 47 18058733635971006633 13782708 43 17749106669022234930 13944108 23 16096821867100001941 14341114 176 18411141320741495185 14347332 77 18412540990274378047 14790565 3 17258783616102048536 15196674 1 18409448050895718548 16945 1 18410848880618313048 17349148 13 17489871522537970470 17492 89 18412258445887889831 17844677 252 18342182176203475113 1813 80 17987530229761594572 18186145 218 18040707056955268117 18608769 82 18042415788082092963 19591789 44 18408884005746475855 200 152 18131350786827181712 20028762 73 18272646878972854751 20645477 70 18336261340347581776 20691752 17 17167859746950628441 20775438 99 17766528598495008111 21033648 29 17822282496561047877 21267235 1 18411989065248583575 21279426 13 18191867825511156044 221357 26 18409448059475032252 221490 88 18410575106222499840 22149856 69 18193853750365786243 22393880 68 18114451284845475261 22950370 63 18412548673685780612 23522609 53 18124067639128048809 23559900 14 18411694387563633905 23569914 152 17618471335195544823 296302 2 12252191757239123424 335352 9 18267302041465085013 34797466 226 16660660547774189886 350125 39 18410015407944560373 46194498 28 17895198839439835956 465052 167 18131356297681971974 5104073 3 18272929388692928665 59755656 215 18187364329200662827 7495541 125 17847056696636513194 9709674 26 18335420213756810227 9981440 41 17693361653159378088 > 554.32 11.62 2.8 1.3 3.94 0.54 -0.41 -5.37 3.27 -1.09 0.09 -0.22 -0.2 0.55 > 1212.533 > 301.9 > 2 5 10 $$$$