5281804 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 32 33 8 8 8 8 8 6 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 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 10 10 11 12 12 13 14 15 16 16 17 17 18 18 19 19 21 21 21 8 13 14 21 11 29 9 20 33 8 9 11 9 10 13 12 16 17 15 14 22 23 15 24 18 25 19 26 20 27 20 28 30 31 32 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 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 28 29 30 31 32 33 -0.8638 -5.4262 -2.0883 0.3839 6.5474 -1.4128 0.9807 -1.781 0.019 2.4372 -2.3918 -3.1301 0.4672 -4.1091 -3.7405 3.1116 3.1492 4.4919 4.5295 5.2008 -6.3751 -3.4195 1.0692 -4.458 2.5733 2.6401 5.0094 5.0702 -1.128 -6.2896 -6.3125 -7.371 6.8737 2.0626 0.7495 -2.6266 -1.8219 -0.3258 -0.3016 0.4828 1.0433 -0.6539 0.2706 -1.2986 1.399 1.7222 0.4055 -0.9404 0.1547 0.1854 -0.0456 -0.0151 -0.1306 -0.3156 2.4469 2.6226 -1.7546 0.2178 0.2726 -0.1349 -0.0796 -2.7574 -0.9219 -0.9203 0.1393 -0.3593 -0.023 0.0336 -0.0106 -0.0708 0.0485 -0.0162 -0.0283 -0.0114 -0.0368 -0.0079 -0.0052 0.0044 -0.021 0.0159 0.0111 1.2092 -1.2063 1.228 -1.1874 0.0297 0.0445 0.0083 -0.0101 0.0195 2.1519 -2.1633 2.1793 -2.1278 -0.0025 0.9528 -0.8666 0.0575 -0.8672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050980C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6504 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17846483860918194432 10062212 137 18260828241111633943 11045977 3 18059849601723995408 11315181 36 17846502547413790976 11646440 116 18131079251101100897 11963148 33 18334571378281634635 12011746 2 18412260627994682501 12107183 9 16956734638136610888 12236239 1 17749108885704783468 12390115 104 18057333794898310889 12403259 415 18342444933328094840 12403814 3 17458060443928885733 12788726 201 18261107418244133064 13140716 1 18267020742471088153 13288520 33 18411138038990751253 13533116 47 17458899354252748898 13760787 19 17458346363743164451 13862211 1 18410571808262545015 14386348 63 17917996074991267364 15042514 8 18337674247655654947 15099037 51 18411140251315490837 15196674 1 18338517563824386733 17804303 29 18412825823804737849 1813 80 16950849098696164654 19141452 34 17703788158542227319 19489759 90 17917993867235769433 200 152 16443060587078302388 20028762 73 18058447772102774519 20279233 1 17775008994266736702 20645477 70 16415206620472932700 21033648 29 16916773055317521537 21267235 1 18409173229355872019 21279426 13 18126851486462087893 2297311 6 18343027670517329172 23035841 295 18335420149664629698 23175994 123 17275106145478162345 23402539 116 18343014510447143887 23536379 177 16009026172811064285 23557571 272 18202286862352851776 23559900 14 18343022229189384564 23569943 247 17558003752939463591 26918003 58 16773797008864951498 3004659 81 18187368735915885844 335352 9 18410574007343797245 34797466 226 18060149764794806300 3545911 37 18412545396726181278 4072396 5 18336818719522516635 4340502 62 15123793998116762517 465052 167 17967821560726266147 5104073 3 18267308806033081025 5385378 56 18269002990427725675 542803 24 17530966886602314932 59755656 215 18340209596604057710 67856867 119 18116718602904080596 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 12.96 1.64 0.89 1.63 0.29 -0.01 0.91 -0.26 -1.47 0.02 1.14 -0.02 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.772 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.2 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 30 1 -0.16 10 0.03 11 0.08 12 -0.15 13 -0.07 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 33 0.45 4 -0.57 5 -0.53 6 0.09 7 -0.01 8 0.08 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 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 5 donor 6 1 6 7 8 9 13 rings 6 10 16 17 18 19 20 rings 6 6 8 11 12 14 15 rings 21 0 0 0 0 0 0 0 1 10