164912 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 44 45 15 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 2 3 4 5 6 10 7 11 8 12 9 13 14 26 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 22 38 23 39 24 40 25 41 42 43 44 45 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.0175 1.2886 -1.1198 -1.0784 0.9171 1.746 -1.36 -1.302 1.2362 1.8356 -1.7253 -1.6685 1.2707 2.7501 -2.2436 -2.1526 1.9358 2.8398 -2.6089 -2.5191 1.9701 3.2971 -2.868 -2.7611 2.3026 1.3653 -0.9164 -0.8633 0.9867 1.5148 -1.5593 -1.516 1.0484 3.113 -2.453 -2.3474 2.2016 3.271 -3.1011 -2.9989 2.2627 4.0817 -3.559 -3.4261 2.8503 0.019 1.2409 0.29 0.0074 -1.5225 1.8735 1.5818 1.1873 -1.9776 1.5726 -0.8006 -1.1816 -2.2215 2.838 1.7919 1.1778 -3.1771 2.5371 -0.5903 -1.1909 -3.421 3.1698 0.706 -0.0112 -3.8989 1.6046 2.4413 2.1265 -1.4138 1.0715 -1.8122 -2.1013 -1.8493 3.3237 2.8018 2.0979 -3.5453 2.7903 -1.4353 -2.1152 -3.9793 3.9181 0.8699 -0.0179 -4.8311 -0.0012 -0.1066 1.3625 -1.4245 0.1686 1.0494 1.785 -2.1048 1.4337 -1.3461 1.9531 -1.8024 -0.9697 0.9659 2.8438 -3.2102 1.5655 -1.4295 3.0117 -2.9079 -0.8379 -0.2735 3.457 -3.6118 0.4298 2.0292 1.2957 -1.7875 2.3258 -2.2538 1.5999 -1.2486 -1.9636 1.867 3.1842 -3.7536 2.5521 -2.3937 3.4843 -3.2162 -1.7224 -0.3381 4.2787 -4.4704 0.5322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002843000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.7357 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.3 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 8496988175589819010 11421498 54 13790485928604630554 11582403 64 12288933965474173713 133893 2 10055097401981259493 14817 1 16685751626299880132 20602899 9 8623790526910417699 20905425 154 10927171123567025320 22149856 69 13227428481692368292 23598288 3 14185581722668569650 25222932 49 10885103929828965917 266924 78 9550977908851683942 298252 57 12789619541834978733 3380486 77 13420674461410740328 497634 4 16382033087522160006 57527585 103 13700889796985290964 5845 1 12138020931301884333 81228 2 17269165295085381551 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.34 4.66 4.32 4.27 0.32 2.42 0.54 -1.75 0 6.04 -0.53 -6.26 -0.77 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.361 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 0.56 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.14 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 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 -0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 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 4 6 2 6 10 14 18 22 rings 6 3 7 11 15 19 23 rings 6 4 8 12 16 20 24 rings 6 5 9 13 17 21 25 rings 25 0 0 0 0 0 0 0 1 1