13718581 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 15 15 16 16 17 17 18 10 14 5 6 9 7 8 27 7 19 20 8 21 22 23 24 25 26 10 11 12 14 28 13 15 14 16 17 29 18 30 18 31 32 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 0.4671 -1.9967 2.0265 4.749 2.6997 2.9116 3.8205 4.0265 0.6685 -0.1018 0.0187 -1.5758 -2.2281 -1.4526 -2.324 -3.6255 -3.717 -4.3665 3.1173 2.0089 2.3604 3.3363 3.3995 4.3765 4.7333 3.611 5.4631 0.5632 -1.8422 -4.1534 -4.296 -5.4509 -1.863 2.8707 0.3662 -0.4286 -0.4057 1.1528 -1.2478 0.2671 0.4924 -0.7778 1.6611 -0.7008 0.5304 1.7749 -1.8777 0.589 -1.8171 -0.5862 0.2921 -1.0558 1.5906 1.9822 -2.039 -1.7417 0.8871 -0.4656 -1.0289 2.5956 -2.8501 1.5374 -2.731 -0.5418 0.0543 -0.2104 -0.1872 0.16 -1.2327 0.673 -0.624 1.2286 -0.1393 -0.0059 -0.2042 0.0513 -0.0186 -0.1495 0.177 0.0357 0.2314 0.1605 -1.9702 -1.7818 1.5144 0.0938 0.0087 -1.4282 1.7906 1.9319 0.5714 -0.3063 0.2339 -0.0174 0.3288 0.2029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D1543500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.8417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18260828237143746827 10319926 262 18267846321606874402 10608611 8 18343016671148262640 10618630 7 18336830882737841692 10646746 165 18340485569632170616 10967382 1 18194124255315208853 11132069 177 18411700997781871123 11543360 7 14779832727595953099 12032990 46 18337678615199116243 12236239 1 17458063755591120692 12403259 226 18413384332841180800 13140716 1 18265339580670868897 13288520 33 18410295783478039766 13581323 91 18408882941042979388 13675066 3 18343581875637553162 13862211 1 18408882975608907307 14115302 16 17531533182103372071 14178342 30 18262791844667538960 14866123 147 16761710889516696626 15196674 1 18410294756796122637 15209294 21 17916598535646502745 15219456 202 18131911551032600452 15536298 74 18272371983621497898 15848700 24 18339921618566273719 16752209 62 18187359913483269531 16945 1 18408326566621353653 17804303 29 18411984671491920824 1813 80 17603868922439008148 18186145 218 18060147500739827162 19049666 15 18057607564518432724 19141452 34 18059296560629585751 19784866 240 16443331049827334546 200 152 17418088819555496007 20510252 161 18343018869786494144 21267235 1 18336555992452820163 2297311 6 18340498815279565788 2334 1 17977108177990292093 23366157 5 17680147666154942333 23402539 116 18341604936967687351 23463225 33 18335139851245252829 23557571 272 18271814488545581076 23559900 14 18412547600529642604 23845131 108 17476657382107820633 2748010 2 18193837274391034229 335352 9 18409731725449508117 34934 24 18409440367884878735 4340502 62 15267071367301930815 43471831 8 18260824848114208050 474 4 16662069138872284964 5104073 3 18411983589123103456 59755656 215 18337391513535939663 69090 78 17989200460416527318 77492 1 17313107428061190468 81228 2 18335715918076580833 8809292 202 18261117408591023787 9709674 26 18271248218403170038 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.73 8.34 2.17 0.84 3.48 0.67 0.01 -2.3 1 -1.45 -0.09 0.73 -0.02 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 760.657 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 188.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.47 11 -0.14 12 0.09 13 0.09 14 0.47 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 27 0.36 28 0.15 29 0.15 3 -0.84 30 0.15 31 0.15 32 0.15 4 -0.9 5 0.37 6 0.37 7 0.27 8 0.27 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 12 13 15 16 17 18 rings 6 3 4 5 6 7 8 rings 6 9 10 11 12 13 14 rings 18 0 0 0 0 0 0 0 1 1