11041666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 6 23 13 5 6 7 14 8 9 15 16 13 17 18 10 19 11 20 12 21 12 22 1 1 1 3 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 5 7 6 14 2 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 4.2806 -1.6519 -2.0109 -1.5592 -0.0758 -1.9172 -2.4602 0.813 0.3283 2.1701 1.6853 2.6064 -2.2085 -1.7719 -2.9776 -1.3217 -3.5068 -2.3881 0.4811 -0.3426 2.8764 2.0122 -1.8912 -0.4409 2.3731 -2.8997 0.565 0.3104 2.0396 -0.3483 0.5267 -0.1288 0.2927 -0.3628 -0.1519 -1.775 0.3398 2.2221 2.7016 -0.1402 -0.1383 0.8743 -0.2772 0.4616 -0.7028 3.3085 0.3846 1.0377 -0.1809 -0.5706 -0.3278 -0.3205 0.2858 -1.359 0.9151 -1.1372 1.1371 0.1109 0.0249 -1.6258 -0.5237 -0.9583 0.025 1.3583 -2.3326 1.7523 -1.9461 2.1166 1.1529 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A87B8200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.2468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11769659 78 18261384594322368722 12423570 1 13359974714833285229 124424 183 17488450880985606432 12500047 106 18267012873974781648 12716758 59 18199476467122946532 13380537 58 18268717108197091829 14128692 85 17968934330759959134 14289901 80 18410288147221230240 14617773 55 18041856111014946788 15279307 12 18115585933289677946 16945 1 18412271631120587701 17844478 74 17418380215722147984 18534176 82 18202278074295648884 19026448 4 18201997708232572066 20871998 184 18408890620360270999 21061003 4 16773804735410832010 22112679 90 18041008336137022204 228727 97 17825974763812081341 23402539 116 18271231743219845973 23419403 2 16531661625892811901 23493267 7 17988083271188365274 23557571 272 18202289121342015264 23559900 14 18199744757652910538 2748010 2 15521812074817222339 305870 269 17619916054239499849 568465 68 16988292000443383566 6992083 37 18042127557311638652 7364860 26 17333937950732692363 81228 2 18342465850303557737 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 258.55 5.15 2.12 1.15 4.53 0.59 0.04 1.12 -0.45 -2.76 -0.08 0.32 -0.26 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 521.904 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 6 5 8 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.36 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.15 23 0.4 3 -0.56 4 0.14 5 -0.14 6 0.28 7 0.2 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 2 donor 1 3 acceptor 6 5 8 9 10 11 12 rings 13 1 1 0 0 0 0 0 1 1