311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 8 18 11 19 11 12 20 13 21 12 13 9 10 11 12 14 15 13 16 17 1 1 1 1 2 1 1 1 1 2 2 1 1 1 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 0.0296 -0.8558 -1.3554 -2.3908 3.5351 -2.5559 2.5438 0.1007 -0.4905 1.5374 -0.765 -1.9098 2.5767 0.112 -0.4574 1.8842 1.5589 0.462 -1.4293 -3.3078 4.1914 0.2095 1.7979 2.2689 -2.3046 -0.4033 -0.6265 -1.1245 0.362 -0.8791 0.7096 1.5773 -1.2305 -0.3568 -1.7555 -0.7614 1.608 0.9361 0.9771 2.5669 -2.5252 -1.1116 1.6069 -1.4962 0.6622 -0.7871 -0.9273 0.7317 0.9835 0.1941 -0.4971 -0.2266 -0.1587 -0.1154 0.03 -0.2286 -1.5866 0.3 -1.3004 2.0186 -1.7015 -0.5172 -0.7546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000013700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.5694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.016 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10702982 57 17463391842256417873 12138202 97 18192991526067552589 12326174 3 17322922991420993577 12932764 1 18042411240328800624 13024252 1 15792027639921058512 14128692 85 18269280238481013326 14817 1 9942105891921267657 16945 1 18343585109695023515 20645477 70 17476065200380142063 20653085 51 13623797311369477894 20653091 64 17695913610814411051 20708731 107 17612876315257732775 20711985 344 18410006620035063531 207724 885 18265058105667816731 20871998 184 18339654329919250093 23552423 10 18189055450670975340 7364860 26 17478889845450249751 81228 2 18409442574959914489 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 226.45 3.98 2.07 1.13 2.56 0.48 0.07 -2.13 -0.35 -1.57 -0.32 0.01 0.15 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 450.358 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 132.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 33 37 8 38 48 27 9 40 15 20 7 43 17 45 34 18 44 32 6 42 16 26 19 39 14 12 24 4 36 28 35 22 47 10 5 23 41 29 3 21 31 46 11 25 30 2 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 0.06 11 0.66 12 0.66 13 0.66 18 0.4 19 0.5 2 -0.65 20 0.5 21 0.5 3 -0.57 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 0.34 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 2 3 11 anion 3 4 6 12 anion 3 5 7 13 anion 13 0 0 0 0 0 0 0 1 1