6604119 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 35 15 37 17 38 5 8 22 6 7 18 9 19 10 20 21 11 12 23 13 14 24 25 26 27 28 29 30 31 32 15 33 16 34 17 17 36 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 2 1 2 1 1 5 4 7 6 18 2 1 6 1 5 9 19 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 -1.029 3.3652 4.811 -3.0054 -1.58 -0.7268 -1.2994 -3.2988 0.7624 -2.164 -2.9624 -4.7682 1.3797 1.4621 2.7484 2.8309 3.4741 -1.3237 -0.9058 -0.2568 -1.451 -3.264 -2.7776 -1.86 -2.0557 -3.2226 -3.3839 -3.3841 -1.8859 -5.0055 -5.0116 -5.428 0.8106 0.9808 -1.9538 3.384 2.7077 5.1446 0.6132 -2.084 0.1897 0.31 0.4808 -0.0677 1.9632 -1.0817 -0.0016 2.508 -1.9586 -1.2204 -1.0834 1.1383 -1.0228 1.1989 0.1183 -0.0597 -1.1279 2.0897 2.5854 0.8995 -1.4584 3.5314 1.9002 2.5357 -2.9621 -1.555 -2.0984 -0.6121 -2.2607 -0.9053 -1.9692 1.9915 0.4209 2.0943 -2.7816 1.0516 2.0107 -0.9431 -0.2605 -0.0667 -0.3779 0.7937 -0.6963 0.227 0.5081 -1.8284 -0.9757 0.6124 -0.0905 0.8553 -0.352 0.5938 -0.0098 -1.2971 0.9908 -1.0055 0.1943 0.7235 1.1102 -2.0714 -2.7324 -1.553 -0.8429 -1.9035 -1.1123 1.4926 0.855 -0.2041 -0.3593 1.3235 2.2379 0.8648 -1.1075 0.043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064C55700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.6712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11759241 127 18260830453272921660 12403259 415 18271795861694749504 12932764 1 18188210875348292954 13705890 14 18271804588883184562 15375462 189 17703790374666405731 16945 1 17917130788962100952 17357779 13 18189878955242722389 17834074 16 18343584044659425535 17844478 74 18410853278532799229 1813 80 18187652457160368717 18186145 218 18265336101625812144 18522851 268 18410569570120431980 187816 3 16950562216260312347 19141452 34 18271527598032055823 192875 21 16732987543767524420 19433438 38 18408882915304804614 200 152 17989490735818027258 20645477 70 17988075591264984119 20871999 31 18114450224405206775 21501502 16 17750502980174892040 21524375 3 16811787102620935045 21713013 43 18340211795357761854 22802520 49 18268136583211374788 23402539 116 17749101201538812020 23557571 272 18260545623731651501 23559900 14 18050838928500399978 2871803 45 18335414669070471767 3268164 11 17749102279485907077 58051976 100 18192715540249209767 6049 1 18411692158444192541 81228 2 17967816024883160753 83771 10 18272652385083134067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.26 7.91 2.19 1.28 0.86 0.7 0.1 -3.12 -0.66 -1.22 -1.15 -0.49 0.35 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 662.3 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 11 8 16 13 19 21 18 12 7 10 5 15 14 20 9 17 22 6 1 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 2 -0.53 22 0.36 3 -0.53 33 0.15 34 0.15 35 0.4 36 0.15 37 0.45 38 0.45 4 -0.9 5 0.27 6 0.42 8 0.27 9 -0.14 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 9 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 8 11 12 hydrophobe 6 9 13 14 15 16 17 rings 17 2 2 0 0 0 0 0 1 10