68022173 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 17 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 12 13 10 8 12 4 7 8 14 5 15 16 6 17 18 9 19 20 9 21 10 22 11 13 23 13 24 25 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 3 4 7 8 14 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 -1.3845 -0.8899 0.7654 1.4297 2.9412 3.5765 1.5504 -0.6839 2.8043 -1.6928 -2.997 -2.1704 -3.2489 0.7976 1.0063 1.2228 3.1546 3.3922 4.597 3.654 1.0781 3.3026 -3.8267 -2.3134 -4.2574 2.5596 -1.3419 0.3457 0.8451 0.9815 -0.3539 -0.7606 -0.0379 -1.0825 0.9089 0.4906 -1.7115 -0.843 1.159 1.8118 0.15 1.7325 1.3446 -0.1711 -1.0019 -1.3134 -1.9011 1.1911 -2.7618 -1.1917 0.5723 -0.1672 0.3737 -0.9274 -0.7589 -0.3667 1.0399 0.1238 0.6914 0.1983 -0.0413 -0.3941 -0.3438 1.1102 -1.2245 -1.7527 0.0124 -1.6893 -0.0113 -1.2478 1.8485 1.2026 0.0039 -0.6258 -0.5343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040DEF9D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.5777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12202030 40 16701756985358747596 12932764 1 18411420626327087928 13538477 17 18408601452711842427 14144814 61 18408040693334205906 14993402 34 18261391126519012390 15375462 189 18335709394184379481 15442244 35 18192148196802558090 15669948 3 18342736338316153399 15775835 57 18186807958567180189 16752209 62 18341037520237611413 16945 1 18342451508948749059 18186145 218 17530961397423360854 18619055 16 18334566967079896797 19422 9 18333733489937266106 20279233 1 16702299053128590198 20510252 161 18202283563406343401 20645476 183 18187645834041652279 20871998 184 18131350812866115023 228727 97 18263657305978331892 23402539 116 18201993305474628997 23402655 69 18113615664297645908 23463225 33 18335979762133419986 23552423 10 18118964943196556085 23557571 272 17917996062117376360 23559900 14 18130501951767334208 23598291 2 18116152156430152298 2748010 2 18126831923276398929 3312278 4 18262240031184572923 474 4 17605282976508968268 53812653 8 18339368470013253241 57096353 35 18262521523446492342 63268167 104 17822008696669419052 6992083 37 18046068155509439488 7364860 26 18127125501239243928 77492 1 18259985955059111880 8030462 33 18260554437088639928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 264.42 5.64 1.93 0.92 1.52 0.74 0.03 -0.92 -0.71 -1.08 0.17 0.41 0.04 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 546.563 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 149.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 0.18 11 -0.15 12 0.16 13 -0.15 2 -0.62 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 0.28 6 0.14 7 -0.29 8 0.17 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 6 2 8 10 11 12 13 rings 6 3 4 5 6 7 9 rings 13 1 0 1 0 0 0 0 1 1