51656408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 2 -1 3 -1 5 -1 7 1 8 1 1 1 2 3 4 5 6 7 8 9 9 9 10 11 11 12 13 14 15 15 15 20 10 7 7 8 8 12 13 10 11 15 12 13 16 14 14 17 18 19 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 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 0.8509 2.4197 2.3344 2.3782 -3.7197 -3.0422 1.9291 -2.8029 0.1636 1.2001 -1.1626 0.9103 -1.4525 -0.4159 0.4094 -1.9588 -0.6222 1.1574 -0.5029 1.0021 3.5336 0.9973 -2.294 -2.0588 0.1646 -1.9129 -1.7579 -0.6888 1.5261 0.596 1.1002 -0.76 -0.2558 -1.1857 2.9961 1.8386 -2.2478 3.1959 3.526 4.4841 0.8195 -0.2421 -0.9902 1.192 -0.0303 0.1795 0.0644 0.043 -0.255 -0.1748 -0.1831 -0.0228 -0.0311 0.0491 -0.4181 -0.2444 0.1679 -1.1936 -0.7147 0.6807 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031436D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5943 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18121781904676608877 10967382 1 18409731763803286189 13140716 1 18265614269224627569 13380535 76 17332243607192713908 14648413 74 18336265760058463321 14817 1 15480167552134246632 15502708 68 18050564337559471777 16945 1 18339079422892973253 17990270 104 18410013281788075283 19021347 4 17401202773105135897 193761 8 18265334993424523308 20510252 161 17621589523895470256 20645477 70 18195244649480777319 20711985 344 17907031576997673663 20871998 184 17911227330654605278 20871998 22 18340208470910987326 21524375 3 17691970783439042381 2334 1 18409730629800168181 23419403 2 17682634624286647300 23552423 10 18187373116175918151 23557571 272 18125439714170664494 241688 4 18265618675702863112 257057 1 18336250250509746099 2748010 2 18337946784034795757 305870 269 17977938308968816545 3071541 236 16680046350663185432 7364860 26 18268995447847513861 81228 2 17905328429206793721 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 263.52 4 3.42 0.76 3.36 2.13 -0.05 -2.33 -0.11 -2.12 -0.34 -0.36 -0.09 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 559.29 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147.7 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 -0.17 11 -0.15 12 0.13 13 0.13 14 -0.15 15 0.42 16 0.15 17 0.15 2 -0.83 20 0.4 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 0.91 8 0.91 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 6 9 10 11 12 13 14 rings 15 0 0 0 0 0 0 0 1 1