92832 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 13 11 29 11 12 10 12 23 9 24 25 7 8 14 15 9 16 17 10 18 19 11 20 21 22 13 26 27 28 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 5 7 11 20 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 2.1698 3.0133 -3.9676 -2.5863 4.0487 0.3464 1.6361 -0.8931 2.8612 -2.1599 2.7108 -3.4594 -3.7201 0.1456 0.488 1.4975 1.803 -1.0771 -0.677 3.027 -2.969 -1.9946 -2.2132 4.877 4.1821 -4.5817 -2.8413 -3.9346 2.0631 1.5766 1.6641 -0.1291 -0.0365 -0.8812 -0.8868 -1.2309 -1.6411 -0.4928 -1.4065 1.0127 0.4921 1.9595 0.1868 -1.1022 -0.985 -2.3142 -1.3639 -2.7166 -0.7477 -2.0314 -1.6925 0.5756 -0.4588 -1.8897 2.27 2.5323 2.1603 2.5468 -1.1858 0.9174 1.1552 -0.718 0.5577 -0.4037 0.3482 0.0945 -0.2078 -0.7231 -0.0746 0.2255 0.0144 -0.3191 -1.4701 1.4095 0.2909 1.1402 0.088 -1.2606 -0.3292 -1.7673 -1.438 0.1395 0.4924 0.6118 0.3228 -1.0391 -1.0882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00016AA000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.7979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 111 18272655632036198731 11715629 250 18201716309821513263 12162725 195 18340199782107641247 122479 349 18410015420866268691 13897977 13 18335148604905612229 13922767 16 18341889676114215994 15775835 57 18342461477499433548 17041 49 18335692828627627658 177051 138 11241963785042482579 17802600 8 18411973642232182525 17834072 32 18270680849376871657 18186145 218 17989212537811679423 19107657 162 10737286848608582593 20233049 118 18059286570139574888 20279233 1 13686297989019888870 20281407 28 8070024467456018663 20621476 13 16535948115298806069 21524375 3 18341894069881915431 21652331 79 18411702110384363017 6430166 295 18341046328788300098 8199 26 18339364187720031428 9882013 296 15430327995696203447 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 239.96 8.14 2 0.93 2.03 0.54 0.01 2.84 -1.51 0.13 0.08 0.07 0.11 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 449.974 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 72 10 84 73 54 29 4 27 88 13 86 23 66 67 55 50 5 70 60 35 78 19 32 63 76 31 85 3 9 51 87 25 44 79 16 21 43 71 6 47 46 34 28 57 75 15 49 82 30 83 7 38 24 20 91 69 17 42 90 68 58 53 22 48 2 41 74 11 77 37 18 92 61 40 89 80 14 36 12 62 81 45 33 56 26 39 65 8 64 52 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.65 10 0.3 11 0.66 12 0.57 13 0.06 2 -0.57 23 0.37 24 0.36 25 0.36 29 0.5 3 -0.57 4 -0.73 5 -0.99 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 1 2 11 anion 13 1 1 0 0 0 0 0 1 2