3588447 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 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 8 8 7 7 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 23 23 25 25 26 28 28 28 29 29 29 30 30 30 20 27 24 27 21 29 22 30 10 26 19 21 22 13 19 33 23 12 24 27 14 15 17 21 16 31 18 22 18 32 34 20 35 36 24 25 26 37 28 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 38 39 40 41 42 43 44 45 46 -0.554 -1.8365 -0.9396 4.3631 -3.7852 2.0752 -0.6195 5.3145 0.772 -3.1317 -2.2189 -1.5674 1.4085 0.921 2.5487 3.2014 1.5736 2.714 1.1303 0.1901 -0.2662 4.3901 -3.0068 -2.3549 -3.5574 -4.0334 -1.3641 -4.7228 -2.1275 5.4833 2.9802 1.2293 -0.0546 3.2109 0.7736 -0.5921 -3.605 -4.8721 -4.1389 -5.7044 -2.756 -1.8533 -2.6925 5.3149 6.4001 5.5704 -4.2837 -1.9613 2.9109 -0.3325 1.7659 -2.6731 1.1181 1.7078 -0.8432 0.6519 -2.3399 -3.4437 0.253 1.5476 0.0379 1.1173 2.627 2.412 -2.1951 -3.0918 1.8074 0.8937 -0.1828 -1.5009 0.3453 1.5714 -3.1786 2.6594 3.271 -0.6714 -0.9392 3.6496 -0.6274 3.2641 -3.6269 -2.5306 -0.0932 2.4138 3.5834 2.846 2.3974 3.7613 3.9761 -1.6711 -0.6841 0.0384 1.1096 0.3776 1.5017 -1.8211 -0.4054 0.85 2.9096 -1.3407 1.551 0.1074 -1.7938 -1.2761 0.9623 1.1412 0.188 -0.4073 0.5457 -0.2284 1.4727 2.2494 1.946 -1.2149 -0.9282 -0.7936 -2.1087 -1.7258 -0.0067 -2.4308 2.215 -2.6457 0.0357 0.6762 2.1013 -0.6851 3.005 2.7686 -3.0949 -3.4869 -2.377 -1.9842 2.411 3.1533 1.5996 -3.0546 -2.0491 -3.4735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036C15F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.1922 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18260554463122194395 10674148 151 17417822685970325952 11513181 2 16193078715784788479 12035759 4 18339646638044266752 12788726 201 17917146075025514513 13642711 20 17469082910247624306 14114206 34 18059851714985678329 14251740 79 18271818890723490324 14251757 17 18271248334599135774 14713325 29 17387140973090374986 151778 21 18043514046017145125 15274700 242 18267037072084220128 18603816 31 15334936347472891174 20465049 17 18412825789856300271 20642791 178 18046040706705662643 21033650 10 17387703936608861406 21315764 21 17537968422187906701 21756936 100 15068621647576246436 23536364 44 18339652221438681846 3027735 51 16915403021069719118 46194498 28 18053384589369413820 469060 322 17533236373170570387 474144 1 17977934701459707109 513532 50 17129262529645230309 5283173 99 18119245314963218780 550186 7 17113506759863668760 70251023 43 17412456214797631127 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.23 8.54 5.11 2.82 5.03 4.04 -0.06 -5.91 9.75 -2.65 -1.86 -0.17 -0.83 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.06 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 93 75 4 39 90 76 89 38 85 35 51 61 83 72 13 45 96 55 66 11 2 69 33 58 3 81 53 41 77 64 60 6 18 52 8 62 73 67 47 95 5 97 19 27 22 54 12 94 87 80 10 78 24 37 91 20 65 16 14 23 43 63 70 21 30 56 34 26 68 98 29 50 17 71 84 92 9 42 36 40 15 59 7 49 48 82 79 86 32 46 44 25 31 57 28 88 74 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.29 10 -0.41 11 -0.34 12 -0.34 13 0.12 14 0.09 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.57 2 -0.28 20 0.29 21 0.63 22 0.63 23 0.29 24 0.48 25 -0.15 26 -0.04 27 0.53 28 0.18 29 0.28 3 -0.43 30 0.28 31 0.15 32 0.15 33 0.37 34 0.15 37 0.15 4 -0.43 5 -0.02 6 -0.57 7 -0.57 8 -0.57 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 10 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 11 12 24 27 rings 5 5 10 23 25 26 rings 6 13 14 15 16 17 18 rings 30 0 0 0 0 0 0 0 1 3