115292 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 8 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 14 13 28 7 9 22 8 26 27 5 8 10 15 6 9 7 11 12 16 17 18 19 20 21 13 23 14 24 14 25 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 5 8 10 15 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 -3.1834 -0.2345 4.2566 2.1065 0.9615 -0.4125 -1.1413 3.0801 1.0388 2.8824 -1.1082 -2.5367 -2.504 -3.2052 1.7306 2.5389 3.42 1.8827 3.5917 2.1899 3.4334 -0.4751 -0.5683 -3.0835 -4.2899 4.8535 4.8146 -2.5462 -2.3369 2.2813 -1.2924 -0.4901 0.4281 0.0647 1.2457 -0.4417 1.7971 -0.2412 -1.1594 1.2637 -1.1566 0.0376 -1.52 -0.7518 0.5862 2.473 -1.0483 -0.1924 0.7051 3.2575 -2.0943 2.1928 0.0234 -0.9259 -1.2501 -3.0635 0.0625 -0.1239 -0.7718 0.2889 0.1257 0.0561 -0.1002 -0.9268 0.0119 1.6081 0.1114 -0.2041 0.0086 -0.1464 0.3516 -1.8289 -1.1022 0.0156 1.8167 2.4565 1.5737 -0.2266 0.2324 -0.325 -0.2244 -0.0318 -1.6239 0.1724 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001C25C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.0272 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18336560351759827212 11543360 7 15285358474390846995 12032990 46 18412267250327954567 12553582 1 18334573559849895739 12932764 1 17749103378960838429 13296908 3 18342737433659368706 13538477 17 18114457847534267920 14128692 85 18335426797810072469 14252887 29 18269558415039002442 14289901 80 16773219794976831474 14911166 2 18337103471960207509 15219456 202 17989197149508165568 15375462 189 18040152902952275795 16752209 62 18117827820513931549 16945 1 18336820888560213209 17804303 29 18341615897486804161 17990270 104 18267303312205360680 18175812 5 17917988360939950868 20281407 28 18342461422023541922 20645476 183 17458352905131356235 20645477 70 18049434044434225207 20711983 138 17917150502877657952 20715346 28 17988915687020665826 20871998 184 18273210893744933447 20871998 22 18340769354942531978 20871999 31 18334862705410954078 21501502 16 18264488558544473289 21501925 9 18266724964984029075 22213442 358 18412267272018991084 232386 152 18187347832014618234 2334 1 18192426587855671537 23552423 10 18042686293970766149 23559900 14 18268989800740992742 2748010 2 18337379565137213085 5902787 121 18335128834596051648 7364860 26 18126005111754446896 77492 1 17458344092100850194 81228 2 18268145366345726768 8809292 202 18408328791129699811 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 272.28 5.96 2.02 0.91 2.59 0.21 0.19 -3.05 -0.64 -1.13 -0.1 0.93 -0.12 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 583.974 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 151.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 8 7 6 5 1 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.53 11 -0.15 12 -0.15 13 0.08 14 -0.15 18 0.15 2 0.03 22 0.27 23 0.15 24 0.15 25 0.15 26 0.36 27 0.36 28 0.45 3 -0.99 4 0.18 5 -0.18 7 -0.15 8 0.27 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 donor 1 10 hydrophobe 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 2 5 6 7 9 rings 6 6 7 11 12 13 14 rings 14 1 0 1 0 0 0 0 1 8