1118937 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 46 8 8 8 8 7 7 7 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 3 -1 7 1 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 23 24 25 25 26 26 27 12 44 13 7 7 8 13 29 15 27 22 9 10 28 12 14 16 18 13 20 21 30 15 19 31 17 22 32 19 25 23 33 34 35 36 37 38 39 40 24 24 41 42 26 43 27 45 46 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 8 5 10 9 28 2 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 46 0.7914 -3.1621 -1.8968 -0.6439 -1.2341 3.5282 -1.3832 -0.7492 0.7682 -1.3578 -2.7049 1.4688 -2.4155 1.4107 2.8603 -1.0874 3.5309 -2.1656 2.8018 -3.4996 -3.4595 -1.6462 -2.7244 -2.4647 4.9318 5.6228 4.88 -1.1115 -0.7113 -1.751 0.864 -0.4548 -2.3829 3.3144 -3.7349 -2.9286 -4.4398 -2.9042 -4.4458 -3.603 -3.3583 -2.9163 5.4921 1.4405 6.7056 5.3656 0.4999 2.0075 -5.2753 -4.3871 1.8533 0.4226 -4.2771 0.6151 0.5723 -0.6092 3.7498 0.5165 2.453 0.5901 0.4766 -1.8587 0.4945 -0.4416 0.5511 3.4535 4.7418 -2.9833 -1.5662 -2.8371 0.4543 0.3986 0.3851 0.5956 2.2725 4.2134 0.634 -1.9486 0.5206 0.565 4.3766 2.8076 2.9404 4.9389 4.3577 5.6949 -1.4528 -3.6904 0.466 0.4576 0.367 0.3423 -1.6713 1.4129 -0.0834 1.4851 0.1328 -1.6569 0.4772 0.6969 0.711 0.0373 -0.2101 -0.482 0.5441 1.9294 -0.489 0.5616 0.7519 -1.0713 1.9518 -1.4804 0.6718 -0.0454 -1.6784 -1.1653 0.7454 -0.4564 -1.6195 1.735 -0.6315 -0.4917 2.8662 1.4405 -1.5188 2.9112 -2.0201 -2.1552 -1.25 1.5953 0.9548 0.1523 -2.5532 -1.6648 1.6774 -2.3948 -0.4798 -2.5889 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001112D900000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 16980058702866396058 105312 117 18270122288416167340 107951 10 18270407083254268254 11582403 64 16048365568917977432 11796584 16 18271249306048078870 12160290 23 18272366494927431673 12363563 72 17909832372653795598 12553582 1 18192992844649386315 12714826 92 17987816227227883412 12788726 201 18337377331754284219 133893 2 17543047010646074261 13681431 1 17477476973151066945 14022347 108 18122608711999344739 14251757 5 18336263560692459503 15439362 3 17543630833787755881 15463212 79 18337102367631651952 16752209 62 18337374003096328145 18785283 64 17544476349923995561 20600515 1 17758357006364786153 20642791 178 17977097959836093747 20739085 24 16614192674097390347 21033648 29 18270961224520831968 21120745 212 18049745188427779812 21304303 282 18266151999209156237 21756936 100 17531546316752043448 22956985 138 17758134613649588763 23366157 5 17543064581389008417 23557571 272 18124860511612556872 23559900 14 18194952174965779040 3729539 64 17479760224973390214 4015057 19 16917061123628518808 4921388 177 18341337764168664636 5385378 56 17762630490461699521 59755656 520 17773889601304458753 81228 2 18200026378088589329 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.23 8.45 5.9 1.74 11.42 5.47 0.07 -6.87 2.19 -10.88 -0.93 0.65 -0.14 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1128.944 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 42 33 30 8 14 29 11 26 39 38 7 20 12 37 3 16 35 17 40 27 22 13 18 31 15 28 32 10 23 34 24 9 1 5 25 21 6 19 41 2 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.53 10 -0.14 11 0.06 12 0.08 13 0.57 14 -0.15 15 0.31 16 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 29 0.37 3 -0.52 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.52 41 0.15 42 0.15 43 0.15 44 0.45 45 0.15 46 0.15 5 -0.73 6 -0.62 7 0.91 8 0.59 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 acceptor 3 11 20 21 hydrophobe 6 10 16 18 22 23 24 rings 6 6 15 17 25 26 27 rings 6 9 12 14 15 17 19 rings 27 1 1 0 0 0 0 0 1 6