68566548 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 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 10 4 7 10 8 17 5 8 18 6 19 20 7 11 12 9 10 13 15 22 14 21 16 23 15 24 25 17 26 27 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 4 2 5 8 18 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 -0.4458 0.3016 -2.6228 -0.2763 0.7017 1.9589 1.6584 -1.6715 -1.881 -0.603 3.2453 2.5999 -3.1202 3.9033 4.2247 -4.1335 -3.8396 -0.2929 0.8301 0.3945 2.3551 3.4894 -3.3058 4.6806 5.245 -5.1347 -4.6147 2.6016 0.4133 -1.6111 -0.9138 -1.8756 -1.0333 0.3187 -0.6764 0.694 1.4133 -1.4198 1.3187 1.1686 0.9295 -0.4264 0.225 -1.1264 -1.0875 -2.7969 -2.1148 2.3641 -2.4577 2.222 1.6827 -0.701 0.5303 -1.8786 -0.0058 -0.489 -0.0926 -0.7 -0.0159 0.0047 -0.2209 -0.2183 -0.0344 -0.2062 0.3312 -0.0866 0.3302 0.2289 0.4292 0.4811 0.2644 -1.7848 -0.5911 1.0078 -0.2331 0.529 0.5015 0.3284 0.6842 0.7668 0.3766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04163E1400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.94 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18339077086209380548 10967382 1 18410855468881769686 11132069 177 18412823581652201378 11806522 49 18265612263812770047 12251169 10 18411982442387907515 12382932 28 18341054034218001099 13132413 78 18341334478387132805 13140716 1 18410856551049978675 13214271 11 18341890792626287095 13221675 6 18411135810018808166 13675066 3 18040439880172456257 13693222 15 18334013873886502730 14223421 5 18266740177716123254 14787075 74 18115871969595185026 14790565 3 18121227729711547836 15196674 1 18410856563940038146 15209294 21 17774172214658103297 15309172 13 18273494559134080262 15375462 189 18186799166769080011 15375462 478 18410291402110127702 15442244 35 18194399983684037594 15536298 74 18342459231611313462 15775835 57 18272089409317587512 16945 1 18194683665878033238 17804303 29 18340209570770501990 1813 80 17385731270371178230 18186145 218 18408321073305382782 19050596 39 18409446981659689618 200 152 18200864158946940111 20510252 161 18272370811032213897 21267235 1 18410302414475242343 21501925 9 18408320003515556527 2334 1 18339079392606591231 23402539 116 18271798047036284215 23463225 33 18409168822260568388 23559900 14 18268425725063339910 26918003 58 17894910736969806451 2748010 2 18411418392922826303 335352 9 18122343480150720983 34934 24 18410005508144864615 474 4 17532660250853593748 5104073 3 18410573972292936978 53655031 270 18410293605433631530 537710 114 18410017670938696836 7097593 13 17683514048889703706 7364860 26 18200035010804445438 84936 31 16055761919398094502 8809292 202 18259991465428644123 9709674 26 18410862044429785719 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.02 7.45 2.01 0.7 0.18 0.35 0 -0.54 1.64 -0.05 0 -0.01 -0.03 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 765.485 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 174.3 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.54 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.16 2 -0.48 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.62 4 0.44 5 0.14 6 -0.14 7 0.12 8 0.17 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 5 2 4 5 6 7 rings 5 2 4 8 9 10 rings 6 3 8 9 13 16 17 rings 6 6 7 11 12 14 15 rings 17 1 0 1 0 0 0 0 1 1