10954687 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 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 2 3 4 16 6 7 11 5 10 17 8 13 14 6 9 18 19 20 8 21 22 23 24 12 25 26 12 15 27 28 29 30 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 16 1 1 2 1 7 6 11 2 1 3 1 10 5 17 2 1 5 3 9 6 18 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 -0.5201 -0.6142 0.7809 -1.8554 1.1004 0.6294 -1.9193 -2.2809 2.6098 2.0379 -0.6329 3.1676 -2.9084 -1.7575 2.1625 -0.4628 0.7081 0.5714 0.4207 1.4086 -2.7276 -1.823 -1.7291 -3.3479 2.8472 3.037 -0.6913 0.2719 -1.4901 4.0733 3.404 -3.0376 -2.6166 -3.888 -1.1568 -2.7492 -1.3175 1.3328 3.104 -0.3752 1.1887 -0.6779 -0.833 0.5952 1.7312 1.5781 0.3797 0.5502 -0.8812 1.7027 -0.0358 -1.1214 -2.0865 -1.7148 -0.8166 -1.5357 0.6287 2.6352 2.0111 1.7654 2.4872 0.4215 0.3708 -0.117 1.5327 2.7964 1.4012 1.3082 -0.6193 0.7621 -0.2825 -1.9924 -1.3353 -1.9144 -2.4011 -2.9225 -2.3264 -1.8077 -0.4314 -0.5079 0.3466 0.2409 1.1307 0.225 0.2169 1.0793 1.3392 -0.4787 -1.9512 0.045 -0.8544 1.1186 -1.5185 -1.4335 1.0201 2.089 0.8077 -0.4942 -0.5005 0.8194 2.0252 1.3266 2.1775 1.563 -1.9758 -2.4906 -2.5066 0.237 -0.6674 -1.5443 -1.4524 -0.4121 2.0176 1.4643 0.564 -1.855 -2.0492 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A727BF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.3355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 21.237 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17489588935396715283 12138202 97 18044072593175446180 12202030 40 18271240517605825454 12423570 1 12447252387070359461 12524768 44 18336828718264325947 13024252 1 14707207673873099297 13380536 127 17240769419671469260 13380537 58 17679285391535374204 13898156 1 16661209122593215036 14181834 199 17829315140504008479 14614273 12 18114732720819203647 14817 1 11253980523942900430 15207287 21 18193810808248934667 15219456 202 18202281360425450946 15309172 13 17843956173073271576 15490181 7 17831288411657087509 15852999 172 17904163033002249708 15881359 60 17693329663804437838 16945 1 18199473340397356554 19868273 325 18114181938487227724 200 152 17131534120588788989 20525323 117 18409725158027631304 20711985 344 18114174181902859213 21501502 16 18272088262487609322 22721475 48 18411705408481344450 22802520 49 18268724804884078622 23419403 2 17331340762555368973 23557571 272 18334857195527303300 23559900 14 17909548355890142318 2748010 2 18271525303865093230 369184 2 12901841488123644108 5255222 1 17976541611299867671 568465 68 17846214509838003962 576247 118 17829368908915263546 5845 1 9255161413622290317 598444 67 17838357188980983429 81228 2 18261674787945410305 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.69 4.14 2.03 1.5 0.95 0.07 0.35 1.15 -0.3 -0.61 0.33 0.12 -0.09 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 657.43 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 10 -0.28 12 0.14 15 -0.3 3 0.14 38 0.15 39 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 3 4 13 14 hydrophobe 5 1 2 3 5 6 rings 5 1 2 4 7 8 rings 5 3 5 9 10 12 rings 15 4 4 0 0 0 0 0 1 1