5396185 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 8 8 8 8 7 7 6 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 3 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 9 10 17 31 21 6 9 10 13 24 8 9 11 10 12 15 22 16 23 14 25 17 18 16 26 27 19 20 28 21 29 21 30 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 13 6 25 14 17 18 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 -1.4983 -1.4938 2.7767 6.5175 -1.1192 0.2114 -3.2021 -3.2008 -1.8375 -1.8353 -4.3498 -4.347 1.145 2.4746 -5.5227 -5.5212 3.3696 3.0519 4.702 4.3776 5.3013 -4.3524 -4.3474 0.4743 0.6668 -6.4515 -6.4489 2.4238 5.3769 4.8103 2.0177 -2.3254 2.3199 0.0091 0.0005 -0.0034 -0.0055 -0.6969 0.697 -1.16 1.1555 -1.424 1.428 -0.0007 -0.0006 -0.7013 0.7093 0.0048 -0.0059 0.0051 -0.0056 0.0002 -2.5076 2.5116 0.0008 -0.015 -1.2324 1.2435 -0.0107 0.009 -0.0097 0.6148 -0.4098 -0.4244 2.4972 -0.4243 -0.4955 -0.7663 -0.0678 -0.0726 -0.3452 -0.3527 0.1698 0.1602 0.2227 0.0956 0.4075 0.403 1.2513 -1.2434 1.0936 -1.4314 -0.2676 0.1741 0.1573 -1.7426 1.1967 0.5995 0.5916 -2.1266 1.9422 -2.4251 2.483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005256D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.0497 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 15791727520849759829 11089746 13 12895351097313985522 11315181 36 18186805802540985853 12166972 35 12607402195996852178 12236239 1 17676489440708116948 12390115 104 18057615265680306937 12403259 415 17918268744778904977 12596602 18 17749394792549803448 12788726 201 18113897117984584673 13402501 40 17918277545477916406 13533116 47 17095517371021759928 14341114 328 17748826302225681731 14386348 63 17775569745223230638 14849402 71 17823419469848816684 15042514 8 18196373835153860127 17844677 252 18202569492179899824 1813 80 16877949295414375414 19489759 90 18343302565909746643 19784866 170 18412265008787562295 200 152 16081083779454241413 20645477 56 17775281664444361581 20645477 70 14707195596878536184 21033648 29 17346586444250633073 21065198 48 17458901539900744824 21267235 1 18334866051733867671 21792961 116 17417542333082145572 221357 26 16415481510911642800 2297311 6 18341620308360298964 23175994 123 17060341833606945593 23366157 5 17753614847564849341 23402539 116 18343017809425099999 23557571 272 18272097062659587668 23559900 14 18131914866604921660 2838139 119 15051461449495313553 300161 21 17603862303973610301 34797466 226 18129677395409220332 351380 3 17894347791269141251 3545911 37 17846781805849773062 474 4 16879644897538267828 5104073 3 18269284461030250603 542803 24 17894912931887862086 57724786 102 16630243718232956776 59755656 215 18059582356200958686 602551 16 18341045319761473714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 398.73 14.19 1.44 1.24 5.71 0 -0.5 -0.01 -1.01 -2.16 0.18 1.85 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 885.911 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 15 12 13 9 4 5 14 16 2 3 7 11 6 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.54 11 -0.15 12 -0.15 13 -0.05 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.14 2 -0.57 20 -0.14 21 0.54 22 0.15 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 4 -0.57 5 -0.1 6 -0.52 7 0.09 8 0.09 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 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 donor 1 4 acceptor 1 6 donor 5 5 7 8 9 10 rings 6 14 17 18 19 20 21 rings 6 7 8 11 12 15 16 rings 21 0 0 0 1 1 0 0 1 12