60245436 -OEChem-04262421553D 37 39 0 0 0 0 0 0 0999 V2000 -1.8065 2.7143 -0.1162 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.7784 1.0306 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -0.2018 -0.9749 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 2.2791 0.0033 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -2.9535 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7037 0.1402 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 -1.3453 0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -0.1571 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -2.1354 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 -1.5463 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -3.5239 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.3456 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 -0.7146 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 -1.7690 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -4.3233 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -3.7342 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 0.5821 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 -0.9692 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.5514 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 2.0584 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 1.5628 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 0.0422 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 1.3081 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 3.0396 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 4.3470 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 4.3154 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -0.3506 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 -4.0606 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -1.9758 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 0.3912 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -5.4046 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 -4.3582 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 -1.9466 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 0.7888 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 2.8377 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 5.2642 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.1559 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 26 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 M END > 60245436 > 0.8 > 1 26 34 28 31 22 32 3 25 29 4 27 2 33 30 24 6 15 10 12 17 19 21 8 11 9 13 20 18 5 16 23 7 14 > 37 1 -0.08 10 0.12 11 -0.15 12 -0.15 13 0.09 14 0.54 15 -0.15 16 -0.15 17 0.71 18 -0.15 19 -0.15 2 -0.19 20 -0.05 21 0.19 22 0.19 23 0.19 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.19 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.19 5 -0.57 6 -0.57 7 -0.55 8 -0.55 9 0.12 > 6 > 7 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 20 24 25 26 rings 6 13 18 19 21 22 23 rings 6 9 10 11 12 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039745BC00000001 > 71.8464 > 35.525 > 10006869 2 18334850594569271083 10411042 1 18049726518732698295 10498660 4 18337101375583572011 10937287 8 18265612070528302397 11014199 57 18120377811137721541 11059845 2 18120622813974679736 11513181 2 18200590277024419247 12107183 9 18118108183606238458 12173636 292 18410006620494337607 12788726 201 18188762976573592771 12978246 48 18265610979348530049 138480 1 16897363110628240113 13944108 23 17111571090901482084 14223995 32 18268416950751343672 14251757 5 18412267228863947144 14251764 75 18053671274326850089 14466204 15 17616522965550962963 14508225 48 17981313805999265711 14790565 3 18194404385872639005 14932702 115 18272096028031963992 14955137 171 17829904474827508427 151778 21 17977101258618903137 15320467 1 18410292510207298492 15322687 12 18124307212445673825 15400415 2 18194119616709662836 15961568 22 17690559006604641120 16087824 20 18410575107684275375 19611394 137 16456573907248830762 19930381 70 17617373983799355761 20101258 96 18047763873275812659 20398071 114 18340198609681978025 21033650 10 18044402576362247534 21133410 127 17464547390692888580 21859007 373 18272080639743345002 21860390 5 17262991464702754319 221357 26 18199751508576576190 22393880 68 18413390917368735448 22440779 20 17031409314973791178 23559900 14 18272371941347753254 469060 322 18121796185770351707 5048184 11 18338516313957644905 508706 21 18341603845713749552 6371009 1 18048852136320429731 653340 110 18339634672213178304 6700243 42 17623330390300115182 7288768 16 17895762794484084883 7808743 9 18409728460794243584 9777508 108 18411412912624015472 9981440 41 18263643953489310315 > 495.4 11.02 6.51 0.7 10.56 0.49 -0.01 -8.2 1.49 -8.17 -0.22 0.34 -0.13 0.71 > 1073.238 > 272.3 > 2 5 10 $$$$