54651080 -OEChem-04242402453D 53 56 0 1 0 0 0 0 0999 V2000 3.1456 -1.2183 1.1673 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 1.2563 -1.5636 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -4.0575 -0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 -2.4241 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -0.9891 2.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -1.0227 -0.1148 N 0 0 1 0 0 0 0 0 0 0 0 0 2.4003 2.0277 -1.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 -0.6595 -1.0373 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8006 -1.8636 -0.3698 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1605 0.1973 -0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3779 -0.3766 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 -3.0732 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 1.2134 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -1.4361 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 0.9367 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 0.1610 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 0.1310 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -1.1822 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 1.1904 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.4003 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 0.1637 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 1.2482 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0899 -0.1968 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4109 0.4563 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3444 0.5992 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7025 1.4429 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2473 1.1426 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8788 1.2536 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 2.3381 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 2.3409 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -0.6645 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -2.1459 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 0.5693 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -2.8292 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -3.5081 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -2.4644 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 1.7749 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -4.8248 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 -2.0205 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 2.2207 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2549 -1.2699 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 -0.0992 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 -0.6743 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 1.2736 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8891 -0.1462 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2149 1.4451 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5851 -0.3964 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2912 1.0549 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7973 2.5064 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2503 1.2854 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8032 1.5681 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 3.1852 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 3.1894 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 29 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 54651080 > 0.8 > 1 6 29 16 11 46 59 56 61 49 8 52 60 25 7 21 48 53 42 14 55 32 20 36 51 57 39 40 13 50 35 54 58 23 15 44 38 12 10 45 4 31 24 3 33 17 18 47 22 30 27 9 19 34 2 41 26 28 43 5 37 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 -0.15 15 -0.15 16 -0.01 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.17 21 -0.15 22 -0.15 23 0.14 26 0.14 27 -0.29 28 0.19 29 -0.15 3 -0.68 30 -0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 > 6.6 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 18 19 rings 6 16 21 22 28 29 30 rings 6 20 23 24 25 26 27 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E8C800000001 > 51.9858 > 45.692 > 10 15 18259704502116452377 10165383 225 18410856577938166260 10670039 82 16558759987518047752 10693767 8 8286203833659975129 10906281 52 18335706056963557631 11719270 70 18408044009238810757 11991303 11 15410602736078678021 12516196 113 11746930992857410548 12596602 18 18113336384618838569 13533116 47 18201154343532043487 13685833 64 13190335773126236109 13782708 43 14418123024536818961 14251764 18 18410008858651820285 14341114 176 18260266326318937179 14347332 77 11602814684391559399 15183329 4 12679470789308361697 15475509 35 16733813170048237266 15840311 113 18411138069377847644 16992610 120 18262248845729167492 1979834 28 18408323267806707389 21033648 29 18128806616311580264 21049683 271 18122354480354251022 21130935 74 18188209802540685099 21859007 373 17387398049059244189 23559900 14 18262813852259792751 23576562 1 14260774200387805160 24771293 8 18118957225716111516 25223398 141 14691711302867652244 27425 322 16844428587956265716 29717793 49 8935002581293683275 3004659 81 14273749408421388971 394071 54 18343588430148088873 397830 11 18113905983429683571 4093350 32 18411420587846689530 4098825 35 15051465868642542293 4340502 62 16732980934050232418 504579 68 10303816454828319249 5104073 3 18115300060567208105 5385378 56 18341614793632976710 5758199 1 18273216413326476221 59682541 52 14620521124956719644 6438161 24 8142084247938222761 9862260 156 12607409875371431630 9962374 69 18269539555806892519 > 586.39 20.5 2.79 1.59 28.6 2.29 0.55 -13.45 4.55 -3.98 -0.29 -0.85 -0.24 -0.08 > 1243.967 > 328.8 > 2 5 10 $$$$