3742 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 53 53 53 53 53 53 8 8 8 8 8 8 8 8 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 23 23 23 26 26 28 28 28 29 29 29 31 32 32 35 35 35 37 39 39 39 40 40 40 42 42 43 43 43 22 24 25 30 31 33 27 34 36 37 38 41 63 42 64 41 20 35 37 27 29 46 26 34 47 38 39 51 36 43 57 22 24 22 25 27 24 25 36 30 31 30 33 38 34 44 45 32 33 41 48 49 50 40 42 52 53 54 55 56 58 59 60 61 62 1 1 1 1 1 1 2 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 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 -4.4978 -7.6282 -1.5256 3.8711 1.518 7.0905 -1.5434 1.0298 -4.5697 -8.6769 6.3372 3.9292 9.9923 4.8533 -6.9494 -1.4576 1.8246 7.2595 -4.6179 -5.7461 -3.3316 -4.5283 -4.5705 -5.7671 -3.3526 3.0008 -2.0536 5.2058 -0.1863 4.0465 3.1144 4.2737 5.3194 0.9492 -7.6446 -4.5932 -7.5822 6.302 8.3868 -6.8451 4.3927 9.5896 -4.6186 -0.1815 -0.0846 -1.9246 1.4064 -8.6532 -7.0899 -7.7305 7.1677 8.6191 8.0992 -5.957 -7.4995 -6.5614 -4.6559 9.3545 10.4254 -5.6558 -4.087 -4.1339 4.0099 10.7645 2.7657 -1.4936 -1.6748 2.8437 -1.3721 -2.1614 0.5973 1.4535 -2.3931 2.6106 0.3914 -3.7641 0.9512 -2.8674 1.0864 1.8986 1.3079 1.5053 -3.7114 0.4735 0.4018 1.0113 -1.2834 -0.6739 -0.7455 0.5325 0.9663 0.2207 2.5262 0.985 -0.6843 -1.4486 -0.996 1.7037 0.5804 -2.4886 2.1105 0.6951 2.0702 2.6372 -2.7256 1.1454 -4.9875 3.5076 2.6774 2.1397 1.2454 0.2598 -0.2463 1.4084 1.712 3.0182 2.276 3.1931 3.3146 1.8222 -3.7145 0.1696 1.5881 -5.306 -5.7104 -4.9062 -4.6182 0.3603 2.0059 -1.0461 -0.9492 -1.2503 2.484 0.116 1.9255 -1.4914 -2.8536 0.2525 -2.4033 1.0846 0.0915 2.9576 0.7605 0.0082 0.7145 -0.5907 -0.9467 0.3818 0.4212 0.798 -0.7878 -0.4112 -0.3718 0.5802 0.8584 -0.3566 0.2884 -0.2243 1.2526 1.1205 0.3159 -0.2932 1.9803 -1.6184 -0.0183 -1.2026 -1.297 -1.2284 1.8261 -1.258 -1.6252 -0.1964 1.3674 -0.8615 1.641 1.7041 2.4327 2.69 0.3999 -0.8008 -2.3329 -0.923 -1.7858 -1.8978 0.0685 -1.6947 -1.8085 -1.7547 -1.0021 -2.6011 1.5604 0.0763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E9E00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 187.7452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 111.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18269260408902253767 11135926 11 17894348912862260458 117089 54 17979917443285700247 12144603 126 18410016524177400808 13782708 43 16271355439615817591 13811026 1 17967538951862508424 13947947 19 18342734109681677623 14394314 77 18408606967735499237 15001296 14 18340197604543046898 15064981 113 18056748846576223245 15183329 4 18343585110249333977 15276724 80 18040714728121014757 15328829 1 18336840731193368493 1577012 14 18410290303083893819 19304144 158 12396564248505956891 21772528 278 17603591833236778699 21781055 127 17631180693681486177 23516275 137 18196678227263880979 23522609 53 18194710114714904112 23559900 14 17489303144400573913 335507 130 17967817162901821228 3383291 50 16630234888777241047 44802255 64 18408321061301475237 4625314 4 18272650186424420972 49967989 163 17988937681675101101 5085150 59 17703498944820621343 6691757 9 17703801314844453059 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 884.67 28.57 4.44 2.26 17.49 3.35 -0.64 -6.54 7.18 -3.56 0.82 0.31 0.97 -7.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1736.582 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 546.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 9 76 18 55 68 75 62 47 56 59 45 25 36 29 51 14 38 65 5 60 23 42 44 69 27 64 35 10 41 66 43 19 61 71 73 49 34 46 15 39 30 6 28 67 72 20 1 50 22 12 8 21 26 48 74 7 63 3 16 32 37 24 70 40 17 2 58 33 52 53 31 57 4 13 11 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.08 10 -0.57 11 -0.57 12 -0.65 13 -0.68 14 -0.57 15 -0.48 16 -0.73 17 -0.55 18 -0.73 19 -0.73 2 -0.08 20 0.12 21 0.09 22 0.08 23 0.09 24 0.08 25 0.08 26 0.12 27 0.54 28 0.09 29 0.36 3 -0.08 30 0.08 31 0.08 32 0.09 33 0.08 34 0.57 35 0.3 36 0.54 37 0.57 38 0.54 39 0.3 4 -0.08 40 0.06 41 0.63 42 0.28 43 0.3 46 0.37 47 0.37 5 -0.08 51 0.37 57 0.37 6 -0.08 63 0.5 64 0.4 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 22 1 1 hydrophobe 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 13 donor 1 14 acceptor 1 16 donor 1 17 donor 1 18 donor 1 19 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 14 41 anion 6 20 21 22 23 24 25 rings 6 26 28 30 31 32 33 rings 43 0 0 0 0 0 0 0 1 16