176155 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 34 35 36 37 38 39 40 41 42 43 16 9 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 2 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 25 26 27 27 27 3 17 27 24 7 9 28 8 9 25 26 8 12 11 10 13 14 15 16 20 21 18 29 19 30 22 31 23 32 18 19 33 34 25 35 26 36 24 37 24 38 39 40 41 42 43 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 3 17 27 -1 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 33 34 35 36 37 38 39 40 41 42 43 -7.0302 5.6858 -7.4273 -0.3207 -0.2045 4.0351 1.0105 1.0537 -1.011 -2.4523 2.2488 2.0395 -3.1369 -3.1606 2.8681 2.7905 -5.2392 -4.5304 -4.5542 2.4995 2.5766 4.0292 3.9515 4.5709 3.4895 3.5631 -7.3448 -0.7146 -2.604 -2.6575 2.4587 2.3198 -5.0408 -5.0926 2.1058 2.2443 4.5119 4.3736 3.8824 4.0145 -6.8607 -6.968 -8.4239 -0.179 -3.5841 -1.6153 1.1768 -1.0406 3.8347 0.8712 -0.5006 -0.0025 -0.0448 -1.2965 1.8794 -1.1229 0.9925 -1.6581 -1.7077 -0.1264 -1.1636 0.9517 2.3431 2.3927 -2.4308 -2.4805 -2.8422 3.3126 3.36 0.6806 2.1087 -1.9396 1.8405 -1.3455 -1.4341 -2.0113 1.766 1.9667 2.0559 -2.7124 -2.8007 3.707 3.7919 0.1507 1.7043 0.7041 0.297 -0.0427 0.0983 0.0526 0.094 -0.1423 0.016 0.043 0.099 0.1464 0.0209 -0.0378 -0.414 0.7528 1.2172 -1.197 0.2382 -0.3683 0.7987 -1.2657 1.1378 1.1956 -1.2187 -0.0222 -1.2636 1.0323 -1.2674 0.0338 -0.895 1.2105 2.175 -2.1385 -0.8174 1.2769 -2.2044 2.1146 2.1268 -2.1666 -2.195 1.9194 -2.0914 -1.205 -1.4375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002B01B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266459794299720970 10554248 39 18340755002027109653 10721379 63 18340780303384070108 12107183 9 18053956056549289033 12166972 35 18200875076094501683 12616971 3 18131063832337449407 12730499 353 18268159832037802401 12788726 201 17611470736145425730 13009979 54 18059019367138995320 13073987 5 18339929307639155225 13383668 362 18198890577976817906 133893 2 18264511571227275856 13533116 47 18411982485875611953 13540713 4 17968956308429737099 13590594 115 18192161395095108408 1361 4 18266740380556448135 13878862 14 18264749057149071221 13955234 65 18411139177452497280 14118638 360 18197779006887658023 14170010 4 18411979165823765488 14461889 52 17970350536850641211 14739800 52 17703502302456704352 15081414 286 18334296509180357413 15439362 3 18335984285308969708 15664445 248 18198356074145549182 1577012 14 18060425742566220993 15927050 60 18196091277444431734 16991971 28 18200046045002801246 16993427 108 17898557693176977450 17844677 252 18335704910665984897 1813 80 18269280054261805606 18222031 100 18341052891641136522 18335252 98 18192155005038145307 20028762 73 18201155464925352591 20554085 129 17915171541516300520 20612939 158 18410016537531281453 20771845 65 18130506332412566970 21033648 29 17167854271605304663 21049683 271 18334303042020137332 21267235 1 18339648850301038499 21304303 172 17984707710282644000 2132832 1 18201721695932640265 21344244 78 18060126609902959768 21781055 127 16486153729273759203 21859007 373 17823677699992496837 22182313 1 17749934614225889605 23366157 5 18333453170691678420 23559900 14 18412820283539649363 249057 25 17775008956197593889 249999 5 18339359768657457584 25147074 1 18201453449518342281 3004659 81 18341614798238939883 3411729 13 18337104678882986384 4073 2 18116155661413681451 4409770 3 17251173913695924764 5104073 3 18341059575358874963 5219985 9 18265054622776627610 5385378 56 18339360880969883520 5912855 24 18055630862019910799 59755656 215 18337114557244755868 6086070 43 18045206164458530949 67856867 119 18342454871955744545 70251023 43 18336267838379575259 8863177 126 18042141976044931323 9841814 1 18260542291211440178 9962374 69 18342168977896140383 9981440 41 17978507864776878264 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.41 16.04 4.23 1.17 32.52 1.73 0.1 -5.14 1.24 -10.99 0.21 -0.71 0.21 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1165.817 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 0.24 10 0.05 11 0.05 12 0.05 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 0.16 26 0.16 27 0.19 28 0.27 29 0.15 3 -0.5 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 5 -0.57 6 -0.62 7 -0.2 8 0.17 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 donor 1 6 acceptor 3 4 5 9 cation 5 4 5 7 8 9 rings 6 10 13 14 17 18 19 rings 6 11 15 16 22 23 24 rings 6 6 12 20 21 25 26 rings 27 1 0 1 0 0 0 0 1 3