6468 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 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 7 8 3 4 10 5 19 20 6 21 22 9 23 24 9 25 26 11 27 28 12 29 30 31 32 14 15 13 33 34 13 35 36 37 38 16 39 17 40 18 41 18 42 43 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 2 1 2 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 34 35 36 37 38 39 40 41 42 43 -0.9929 -0.3392 -0.8593 -0.7896 -2.3589 -2.2863 -0.594 -0.6853 -2.7393 1.1907 -1.3068 -1.4012 -1.062 1.887 1.8649 3.2712 3.249 3.9522 -0.6266 -0.3328 -0.2564 -0.5363 -2.9394 -2.627 -2.5028 -2.8681 0.4731 -0.8594 -1.0352 0.3788 -2.2821 -3.8245 -0.961 -2.3852 -2.4863 -1.1226 -1.6638 -0.0097 1.404 1.3801 3.8193 3.7798 5.0298 -0.582 0.7265 1.4795 1.5228 1.7878 1.8452 -1.3644 -1.3011 2.5659 0.5366 -2.7172 -2.6519 -3.5028 0.4215 0.4812 0.2495 0.3094 0.1935 1.017 2.4457 2.4865 1.0872 0.8594 2.3772 2.4754 0.9249 -1.6038 -0.8924 -0.7829 -1.5237 3.5625 2.7151 -3.3017 -2.5614 -2.4916 -3.1896 -4.4182 -3.8084 0.4602 0.5511 0.1591 0.2624 0.0588 -0.023 -0.0326 -1.2905 1.2255 -1.2575 1.2569 -1.2013 1.2213 -0.0052 -0.0139 -1.2323 1.2695 0.051 -1.2131 1.2021 -1.196 1.219 0.0201 -2.2521 -1.3377 1.2213 2.194 -1.3122 -2.1422 2.1277 1.386 -1.2197 -2.1488 2.1161 1.3415 -0.0409 0.0226 -2.0927 -1.365 1.3119 2.1831 0.0523 0.0988 -2.1828 2.1675 -2.1293 2.1655 0.0333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000194400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.4395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17904474112956416543 11322862 65 18341347603522222950 11578080 2 17556860544319010681 12138202 97 18343580724823707724 12326174 3 17545039303897746121 12423570 1 8347578976559853957 12500047 106 18411696552865344020 12553582 1 17832999608348724270 12592029 89 17899969435476988121 12714826 92 18199487613111764438 12788726 201 18264484155875862839 133893 2 17543349354520846153 13538477 17 17968381246520438032 13681431 1 17400920198722065191 14181834 199 17257905136628609509 14617773 55 17823137998295725216 14817 1 14380705097417770967 15309172 13 18262802835035564869 15852999 172 18340765923511530742 15906896 17 18334015003568610907 16752209 62 18335128821816910843 16945 1 18410013281661110969 18186145 218 17916300533245590668 200 152 13326557541678166860 20361792 2 17833834146084688974 20567600 347 18266737979146398951 20600515 1 17321797078418369648 20645476 183 18334860476628940812 20711985 344 18337385071037353654 21524375 3 18266454304629701793 21731516 1 17976827806667410074 22112679 90 17760118449756629049 22956985 138 17682406845308128507 23419403 2 16197307793734409163 23557571 272 18198898296475828440 23559900 14 18272933779404882342 23728640 28 18337099095272819730 25 1 17701265719875431300 2748010 2 18123496915198659319 298252 57 16519855946228135871 305870 269 17909261386610633593 3071541 236 18412535505447913216 4340502 62 18123481488515311649 458136 41 18050866420031881377 576247 118 17905611360246281678 5845 1 8344292037934945551 633830 44 17701543904733490289 7364860 26 17548973356517967289 81228 2 18338229500314921227 81539 233 17974565802085289237 84936 31 17619047448716837679 90525 40 18040156184523573754 9981440 41 17057768998241934656 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 365.45 4.64 3.41 1.64 4.97 2.96 0 -2.23 -0.01 -3.96 -0.03 -0.07 -0.01 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 769.784 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.81 10 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 0.41 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 6 1 7 8 11 12 13 rings 6 10 14 15 16 17 18 rings 6 2 3 4 5 6 9 rings 18 0 0 0 0 0 0 0 1 1