60245436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 15 15 16 17 18 18 19 19 20 21 22 24 24 25 25 26 20 26 21 22 23 14 17 9 14 27 10 17 30 10 11 12 15 28 16 29 14 18 19 16 31 32 20 22 33 21 34 24 23 23 25 35 26 36 37 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -1.8065 2.9079 5.9933 5.3917 1.9194 -4.7037 0.2117 -2.3721 -0.9641 -2.2266 -0.8446 -3.3696 2.5489 1.5478 -1.9876 -3.2502 -3.5597 3.8161 2.242 -3.3882 3.2023 4.7765 4.4696 -4.3543 -3.7884 -2.4115 0.0488 0.0904 -4.3826 -1.5195 -1.8963 -4.1393 4.0755 1.2845 -5.4179 -4.362 -1.732 2.7143 2.7784 -0.2018 2.2791 -2.9535 0.1402 -1.3453 -0.1571 -2.1354 -1.5463 -3.5239 -2.3456 -0.7146 -1.769 -4.3233 -3.7342 0.5821 -0.9692 0.5514 2.0584 1.5628 0.0422 1.3081 3.0396 4.347 4.3154 -0.3506 -4.0606 -1.9758 0.3912 -5.4046 -4.3582 -1.9466 0.7888 2.8377 5.2642 5.1559 -0.1162 1.0306 -0.9749 0.0033 0.132 -0.0915 0.0751 -0.0606 0.0672 -0.0014 0.1255 -0.0114 0.0784 0.106 0.1156 0.0472 -0.1009 -0.4457 0.5772 -0.1319 0.5518 -0.4713 0.0276 -0.1735 -0.1929 -0.1654 -0.0109 0.1865 -0.0688 -0.0607 0.1622 0.0384 -0.844 1.0308 -0.1896 -0.2255 -0.1718 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039745BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.8464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 495.4 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 4