5308958 -OEChem-05062404193D 38 40 0 0 0 0 0 0 0999 V2000 3.0634 2.2793 -0.9605 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 -0.9368 0.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 -1.9903 -1.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -1.3150 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 -0.5368 0.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 -0.5726 0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 -0.0405 0.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -1.0455 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -0.0941 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 1.2825 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 -0.6004 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 -2.3037 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.0660 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -2.1694 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 2.1528 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 1.8478 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 0.2700 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 1.6467 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 -1.0351 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 -0.2582 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 1.0352 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 1.1304 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2484 2.3196 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -0.7146 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -2.0123 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -3.0062 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 -1.6704 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -2.8013 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 3.2281 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 1.3869 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 1.7488 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 2.9196 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2596 -0.1240 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1211 2.3242 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 0.2331 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8229 3.0998 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 2.0890 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 2.7266 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 5308958 > 0.8 > 1 59 73 40 8 62 72 37 17 44 75 36 76 10 21 68 61 41 64 86 74 35 28 52 66 84 58 20 30 71 57 80 5 78 45 34 43 25 13 23 47 53 81 32 33 54 26 70 85 55 14 60 51 39 63 24 31 79 22 67 56 29 3 49 27 48 65 6 82 11 42 46 69 4 77 38 83 12 50 9 2 16 7 19 15 18 > 30 1 -0.12 10 -0.14 11 -0.15 12 -0.3 13 0.35 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 0.71 2 -0.02 20 0.05 21 0.12 22 0.11 23 0.18 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 35 0.37 4 0.31 5 -0.71 6 -0.49 7 -0.41 8 0.4 9 -0.14 > 5 > 6 1 3 acceptor 1 6 donor 1 7 acceptor 5 2 7 20 21 22 rings 5 4 5 12 13 14 rings 6 9 10 11 15 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0051021E00000001 > 47.1604 > 30.446 > 10014705 185 18411139159951127667 11036077 4 13045949006290256225 11089746 13 18114175332911941846 12107183 9 18262790784233104122 12422481 6 17458344152162120188 12507557 5 17822015324225826557 12523318 42 17096381681819648115 12596602 18 17749389299418319426 12633257 1 13840275779596580887 13103583 49 11891338608593449133 13402501 40 18334290963686449269 13583140 156 17676213476480467715 13941219 33 8790890705070148773 14251758 9 16008749078389941022 14251764 30 10015569623960811061 14251764 38 18408328778403411013 14739800 52 18040983025646879273 14767858 380 18059563707700424463 14950920 106 13045957789218529077 15183329 4 18410292493459205528 15238133 3 17676214593625495644 15348495 7 14924235953305936772 15461852 350 17489300928281195166 15537594 2 8934998165893638856 16994733 274 16951398812415364205 17780758 139 11746934283277139015 193927 3 12175612988968576343 19438510 23 16662601066445927125 20058555 10 18265334091745661308 20281389 69 18187082862391471480 20511986 3 18339631335207659968 20715895 44 18337954493517130504 21054139 6 11815903345158688444 21298829 104 18411703153888057133 21315763 76 18408318886819148677 22950370 63 8934992681309916611 235170 7 15626231173630891381 23559900 14 18200603471354173982 2748736 6 18411693309954558848 2838139 119 18335697209225289749 312425 54 12540705828950365557 33382 64 10519988179251260366 351380 3 9583518711242226564 3737641 26 9006792993969774828 5104073 3 17749675095422559707 6328613 192 18114473352936386980 7237137 82 17632008771348884839 7970288 3 10159397830991419701 8863177 126 8862935078845480700 9981440 41 18187652379935867307 > 443.54 15.89 2.67 1.18 8.52 0.37 0.07 9.68 -2.12 0.17 -0.3 -1.33 0.24 0.11 > 952.235 > 246.6 > 2 5 10 $$$$