50463 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 7 6 6 6 6 6 6 6 6 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 1 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 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 14 17 15 18 21 28 23 29 9 10 7 8 12 9 13 10 32 33 11 34 35 16 36 37 14 38 15 39 15 19 20 24 25 40 26 27 41 21 42 22 43 23 23 44 45 46 47 48 49 50 51 52 53 54 55 56 30 57 58 31 59 60 61 62 63 64 65 66 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 4.0943 2.8609 -3.043 -5.329 -0.247 1.671 1.0389 1.1901 -0.0657 0.732 -1.038 2.6907 1.4377 3.0907 2.4678 -2.1727 5.364 1.8763 -2.0836 -3.3198 -3.1417 -4.3778 -4.2888 5.7375 6.396 2.3216 1.6709 -1.736 -5.7005 -1.8407 -6.2561 0.3607 1.9865 1.5846 0.2738 -1.4274 -0.5671 3.1596 0.9914 5.3397 0.9168 -1.2013 -3.4026 -5.2682 4.9891 6.711 5.7755 6.1072 7.3871 6.4613 2.4569 1.5889 3.2885 1.3448 0.9216 2.6088 -1.3011 -1.082 -4.8374 -6.4637 -0.8551 -2.4862 -2.2917 -7.1195 -5.5069 -6.5627 0.7255 1.5331 2.1474 0.7017 -3.6297 -1.9745 -1.5521 -3.2297 -2.4044 -4.2192 -1.8172 -1.1953 -0.374 -0.0182 0.3891 -1.1469 0.0926 2.5507 0.2033 -1.8723 0.8283 -1.2474 0.1028 0.0517 0.8458 3.8046 2.8088 2.6536 0.166 3.7965 1.2795 -2.9768 -3.6842 -4.5942 -5.0853 -2.6369 -1.1442 -1.5106 -0.0462 -0.9394 2.2439 0.7581 -2.9247 -1.8233 -0.4986 -0.4251 1.063 0.8549 0.3903 1.8926 3.5929 4.6104 4.1566 1.8997 3.5886 3.1178 3.0193 1.8929 -0.2844 -0.6053 4.2191 4.5885 3.4557 1.7479 2.0652 0.9007 1.1091 -1.2433 -0.004 0.6368 -0.6735 0.644 -0.5323 1.3093 -1.0416 0.2461 -2.036 1.1974 -1.1668 0.5647 -0.6153 -1.3278 1.2543 -1.4112 -0.9892 -1.0062 -0.3292 -0.346 -0.0076 2.7283 0.4288 -0.6743 -2.8961 0.2608 1.9053 1.248 2.7672 1.9807 1.909 -0.334 0.7359 -2.6562 -2.7553 2.1254 -2.0968 0.8784 -0.9794 -1.2898 -1.2643 -0.1089 3.3071 2.8785 3.1482 -0.6278 0.5159 0.7455 0.392 -0.7792 -1.0502 -3.411 -3.0632 -3.3708 -0.6752 0.7052 2.4114 1.7551 1.4627 0.8542 2.1859 2.2833 2.9109 3.7463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000C51F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.4617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18192163602892817418 1100329 8 18192422185619428470 12422481 6 18049978045081516818 12633257 1 17821447988710233419 13140716 1 18264767847050176877 13583140 156 17822290129334630695 13627175 23 18188775079432158509 13782708 43 14057545827434431096 13965767 371 17907296550984456480 14341114 328 18336273430907159063 14950920 106 17749394823152411283 14955137 171 18186517709705571638 15475509 8 18411146840380872790 17818456 19 18267295624973452414 20739085 24 18115860807603365286 20764821 26 16319208659098627877 21756936 100 18200859777701054806 23559900 14 18055937419689435447 3493558 16 17982149426288580872 35225 105 16743449564224992725 392239 28 18271511074702083344 469060 322 18342181111188827427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.51 11.96 4.68 2.31 2.14 0.02 0.45 -4.76 10.07 -0.55 -0.79 0.06 -0.9 -2.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.532 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 34 16 32 1 33 29 11 38 17 5 22 28 8 18 21 36 31 25 6 37 30 40 35 20 9 39 3 23 7 13 27 15 14 26 4 10 24 19 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.25 11 0.2 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.14 17 0.28 18 0.28 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 28 0.28 29 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 42 0.15 43 0.15 44 0.15 5 -0.7 6 -0.14 7 0.09 8 0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 17 24 25 hydrophobe 3 18 26 27 hydrophobe 6 16 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings 6 6 7 12 13 14 15 rings 31 0 0 0 0 0 0 0 1 1