1328227 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 17 16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 7 -1 10 1 1 2 2 2 2 3 3 3 4 7 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 23 23 22 5 6 9 11 4 9 12 23 10 10 17 13 14 15 16 20 26 21 27 18 24 19 25 18 19 28 29 22 30 22 31 32 33 34 1 2 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 3 4 9 12 -1 3 1 3 4 12 9 -1 2 3 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 -5.3892 -2.1281 0.5265 0.9263 -2.3794 -2.4081 5.0252 6.0905 -0.5365 5.0952 -3.0496 1.8909 -3.4299 -3.3738 1.8356 3.008 4.0144 2.8972 4.0698 -4.1571 -4.101 -4.4926 0.0657 0.9774 3.1114 -3.1717 -3.0715 2.8202 4.9264 -4.4541 -4.3538 -0.6005 -0.5088 0.6951 -3.6768 1.6568 1.933 2.9771 2.3587 2.2877 -2.9905 -1.388 1.0228 -1.81 0.1497 0.815 -0.4654 -0.3868 -0.5017 1.262 -0.9246 -1.3715 0.3923 -1.6544 -1.5758 -2.2097 4.0999 -0.8676 2.2823 -0.0527 0.0867 -2.3899 0.7761 -2.1383 -1.9981 4.2514 4.0183 4.9914 -0.2233 0.0264 0.8303 -0.3339 -1.2181 1.3021 0.1784 -0.8781 0.0429 -0.2412 -0.0442 0.5099 1.1358 -1.2781 0.9668 -0.1956 0.0122 0.7179 -0.4444 1.0802 -1.3338 -0.1546 -0.4577 1.5251 -0.5521 2.1061 -2.207 1.0902 -0.9927 2.0071 -2.303 0.3983 -1.3828 -0.5446 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0014446300000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.2852 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17413575488013295079 10928967 22 18202281428808084758 10968037 57 18343301487820539115 11315621 246 18195542389571965158 12107183 9 18342190955739075625 12553582 1 18261386733115609073 12633257 1 15338837637760538071 12760667 363 18272647953061980527 13009979 54 18059586796716971392 13103583 49 17632311072315610419 13533116 47 17909549798961704475 13690498 29 18187366506521832831 13955234 65 17766560527466314401 13989917 61 17760087719789100163 14251757 5 18116706318780649333 14251764 30 18410858797487238119 14767858 380 18189632695019733636 14866123 147 18341897334483860825 14950920 106 16128368307013984626 15188451 53 15984808381606530495 15352361 1 18411135848510022491 17492 89 18340484590437616907 17780758 139 17560804286057936042 17859628 70 18050285074786324105 1813 80 18271257100284800901 193927 3 18202286896427351078 19784866 34 8790893977429033341 20291156 8 18413106186443032041 20621476 21 17702399372789185166 20645477 70 17900810858715694377 20775438 99 17619890091326323339 20775530 9 18408880737429487643 21307412 95 18339070507078970175 21344244 246 18117566343511989924 221357 26 18334292093399816003 221490 88 18409729565017667400 22393880 68 18041269976954545120 22950370 63 18411706495034080834 23379529 103 18269844125207238950 235170 7 16732977647888879271 23559900 14 18338504340095141385 2838139 119 8142095242548033555 2871803 45 18187077386287057283 312425 83 14997383055998401403 314194 84 18338244884850910858 329604 57 18408606963703808342 3472631 163 11026054890758540507 44062 13 18336823100684512237 46194498 28 17387967831872889037 474 4 9078854969195708245 484985 159 18342176623185268851 5104073 3 17988925578156321440 5486654 36 18410022030894790777 6431902 208 18411417298118291214 6669772 16 17762065741186143244 70251023 43 18265613359129449729 7062679 13 18411698802816751618 7970288 3 18340768247005350967 88748 71 18339642360325651895 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.59 12.41 4.28 1.15 3.38 1.48 0.01 -15.37 -1.99 -0.39 -0.47 -0.82 0.07 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 905.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 4 5 8 1 6 2 3 10 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.91 11 -0.01 12 0.06 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.13 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 0.18 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.12 30 0.15 31 0.15 4 -0.33 5 -0.65 6 -0.65 7 -0.52 8 -0.52 9 -0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 6 11 13 14 20 21 22 rings 6 12 15 16 17 18 19 rings 23 1 0 1 1 0 1 0 1 1