5318979 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 8 8 8 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 8 4 24 6 27 5 6 19 9 20 7 21 8 10 11 12 13 14 22 15 23 16 25 17 26 15 28 29 18 30 18 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 4 2 5 6 19 3 1 5 1 4 9 20 3 1 6 3 4 7 21 3 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 0.1897 -0.1471 1.9365 -0.0732 -0.5686 1.3773 2.1884 1.552 -2.0431 3.5905 2.3039 -2.4389 -2.9999 4.3391 3.696 -3.7944 -4.3554 -4.7527 -0.6946 -0.4399 1.4041 4.1124 1.81 0.2227 -1.7115 -2.7032 1.3845 5.4242 4.2787 -4.1041 -5.1017 -5.8081 0.9885 -1.3449 -2.7532 -1.451 -0.149 -1.6848 -0.4223 0.8248 0.087 -0.4663 1.9948 0.799 -0.408 0.7047 1.9338 1.0164 -0.1908 0.5215 -2.3068 -0.2024 -1.9705 -1.4149 2.9589 -2.1641 1.1867 -0.9662 -3.5392 0.6567 2.8443 1.5691 -0.5768 0.6901 0.1266 -1.4941 -0.3963 -0.0701 0.5711 0.359 0.2122 0.1198 0.302 0.2133 -0.0206 -0.8293 1.1869 0.0852 -0.0373 -1.0764 0.9399 -0.1919 0.2188 1.662 1.4183 0.3119 -0.1098 -1.8652 -1.5371 2.0707 -0.2439 0.0807 -0.1405 -1.9586 1.6281 -0.3846 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051294300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18187360996168722301 10646746 165 17603864464479440181 10980938 120 18411696582481761218 11471102 20 18411136926794623216 11543360 7 14836123316312266256 11615757 297 18273216400241179449 11796584 16 14045753590453336412 12236239 1 17418375775200691633 12592029 89 18410576184417599026 12644460 14 18336267855707338906 13140716 1 18268423710802371098 13583140 156 16662025088964749952 14026960 21 18115593780231876765 15219456 202 18260267430347032881 15309172 13 18342178890331733211 15375358 24 18113616781321328609 15653759 3 17530965791269791857 15775835 57 18343020038038444021 16945 1 18412830153284623050 1813 80 17271179613520399670 18175812 5 18040998457664592917 18186145 218 18201442523031779056 19049666 15 17824539673789260233 19862831 5 17203608198653410409 200 152 18273209803435169721 20279233 1 18041002825946967979 204376 136 18340488970982414568 20645477 56 17894912880971065085 20645477 70 18411416172477786831 21524375 3 18339643459483832346 21639500 275 18343011212007361673 22854114 111 18410012147605258424 22854114 59 18334859441415228425 231179 274 18334011692201397756 23227448 37 18264207083187746911 23402539 116 17531240699721444291 23402655 69 18341605989229516885 23557571 272 17458347408063795661 23559900 14 17458910318840492458 25 1 18409726279225033648 2748010 2 18267030646776247442 293599 30 18337394963091036276 296302 2 18260267438910541763 3060560 45 18342177756845606230 350125 39 17979640357078549145 4072396 5 18263346050215050632 42630746 31 18343023280754609175 474 4 18413109493404222280 4921388 177 15410611540755651333 5104073 3 18114464466348202625 633830 44 17916604105644117517 69090 78 18341610468431766674 7364860 26 18340771442645063726 77492 1 17346596340324417067 81228 2 17331103405060437698 81539 233 18407762538494010454 8272917 22 18342178804538018823 9709674 26 18261116257661218283 9999458 23 18259706713882159150 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.82 8.64 1.99 0.98 3.91 0.55 -0.11 -3.06 0.53 -1.87 -0.33 0.77 0.12 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 774.263 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 6 2 9 8 3 4 11 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.68 22 0.15 23 0.15 24 0.4 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 4 0.28 5 0.42 6 0.42 7 -0.14 8 0.08 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 6 1 4 5 6 7 8 rings 6 7 8 10 11 14 15 rings 6 9 12 13 16 17 18 rings 18 3 0 3 0 0 0 0 1 1