125559 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 8 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 13 13 13 14 14 11 14 12 14 4 13 22 5 6 15 7 16 17 8 18 19 8 9 10 11 20 12 21 12 23 24 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 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 21 22 23 24 25 26 27 3.2721 3.1142 -3.9664 -2.6106 -1.7241 -1.8856 -0.3617 -0.4542 0.8642 0.6766 1.9796 1.8889 -4.7751 3.9822 -2.6417 -1.9281 -1.8338 -2.0955 -2.1217 0.9424 0.613 -4.3925 -5.8091 -4.4432 -4.784 4.5943 4.6446 1.0757 -1.3295 0.3561 0.2488 1.4367 -1.0266 0.8156 -0.5927 1.4625 -1.3953 0.6471 -0.7341 -0.785 -0.1791 0.2393 1.7593 2.2835 -1.8811 -1.2785 2.5424 -2.4756 1.2153 -0.6226 -1.7164 -0.9077 -0.2382 -0.2045 -0.0612 -0.0114 0.2042 -0.3132 0.1125 0.1636 0.0426 0.0717 0.0024 0.0616 -0.0189 0.0097 -0.2059 -0.0576 -1.4141 1.1398 -0.5716 -0.4871 1.2039 -0.0088 0.0952 -0.1421 0.1157 0.2626 -1.294 -0.9649 0.8153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001EA7700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.827 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410859853890255117 10608611 8 18408880724360267997 10967382 1 18410293639766983082 11132069 177 18411694404716992970 11401426 45 18413100675778107281 11471102 20 18409726274761267901 11806522 49 18410854391087513047 12032990 46 18411141303107841455 13221675 6 18411417310807449119 13380535 76 18409450297211275515 13690532 89 18409165497913676667 14115302 16 17895485807384376951 14144814 61 18411138004588737041 14251717 144 18411135844426071335 14252887 29 17989497307065274974 14325111 11 18410293588227609380 14576447 43 18128522946554080639 14911166 2 18409736166329446078 15196674 1 18410573959476735821 15536298 74 18343301474676849552 16945 1 18410006637225436768 17844478 74 18040157292788854901 18186145 218 18113334180878660895 18522853 276 18413669101820268336 193761 8 17762056944622634468 19422 9 18272375235038172681 200 152 18201432584925472295 20201158 50 18408887325782751395 20510252 161 18201157650525051553 20645477 70 18410854330626168383 21267235 1 18411146817909393374 21501502 16 18265897943097954024 21501925 9 18337100194773404050 221490 88 18119533386714108683 23402539 116 18342730806704101421 23402655 69 18411974737839161981 23463225 33 18336546032238583118 23559900 14 18338511946397677210 2748010 2 17977950407854402240 2871803 45 18333726897383876375 4990 188 18060147526319649334 5104073 3 18411419479639282057 528886 8 18410851083604031594 537710 114 18410298033524139556 53812653 166 18270958050591948296 69090 78 18342172289014803391 7364860 26 18269555103814798400 8809292 202 18187651340110585115 9709674 26 18411424990072279143 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 7.23 1.51 0.61 3.39 0.09 0 -1.09 0.35 -0.23 -0.03 0.07 0 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 597.239 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.7 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 17 1 -0.36 10 -0.15 11 0.08 12 0.08 13 0.27 14 0.56 2 -0.36 20 0.15 21 0.15 22 0.36 3 -0.9 4 0.27 5 0.14 6 0.14 7 -0.14 8 -0.14 9 -0.15 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 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 11 12 14 rings 5 4 5 6 7 8 rings 6 7 8 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 1