9992755 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 15 16 16 18 18 18 19 19 19 8 17 14 18 15 19 17 6 7 20 21 8 22 23 9 10 11 12 24 13 25 15 26 14 27 14 28 16 17 29 33 34 35 30 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 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 0.9558 -4.3484 4.3647 1.1808 -0.4763 0.644 -1.5121 1.4489 -2.6172 -1.339 2.548 -3.5745 -2.2961 -3.414 3.2381 2.8005 1.5897 -4.1224 4.9296 -0.0535 -0.9676 0.2274 1.3019 -2.7497 -0.4756 2.9295 -4.4428 -2.1097 3.2423 5.8141 5.3046 4.2716 -3.2135 -4.9622 -4.1217 0.1421 -1.501 -0.2491 -2.0221 2.5746 2.4763 1.4841 1.2248 1.6884 0.2985 1.1026 0.6807 -0.7093 -0.5183 -0.1569 -1.1984 -1.0715 -2.7014 -1.5441 2.5613 3.5519 2.5508 3.3472 2.6176 0.1409 1.9267 0.8351 -1.6145 -2.1851 -1.5379 -1.7828 -2.3186 -3.2136 -3.3721 -2.5162 -1.204 0.0171 1.1347 -1.8607 0.4922 -0.5487 0.365 -0.4349 -0.4456 1.0614 0.3204 -0.5629 0.9441 0.1318 0.3471 -0.3664 -1.2021 0.7547 1.0566 1.5059 0.3971 -1.5614 -0.4317 -0.9923 1.7015 0.9125 -1.1976 1.5118 -0.4174 1.7046 0.054 1.4693 0.4208 0.546 1.8342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00987A3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.7334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 17970638608475027604 12363563 72 18261684734883751451 12553582 1 18269015170543240837 12633257 1 18409739434514786761 128993 33 9583228397349180997 13083527 12 18339921644378450709 14178342 30 18129114337337518865 14251705 54 18341905120690031487 14848160 33 18265341783957566387 15099037 37 18341045233692874480 15352361 1 18408038524275670259 15375358 24 18198900323167577349 17834072 14 18411413990623792445 18186145 218 12252195064427446484 20261772 1 17988637532312430358 20603629 256 16271083688370984718 20626108 58 18187639245187104896 20645477 70 18194966477375530383 21069387 34 17530967994419014850 21202864 24 17631716271343780902 21682296 61 17057525817494913198 23402539 116 18337663135741186705 23419403 2 18191559008435606980 23557571 272 18343019943749493953 23559900 14 18335972104549869736 24859131 72 18268703927295667322 26918003 58 18341888563422397609 3286 77 18041558147722122951 392239 28 16701725155393462410 5104073 3 18413109480624978577 568465 68 17846491509405972936 7064713 232 17418102056740193331 76465 3 18335416915443596355 81228 2 17978246970930638536 9709674 26 18199469861521488637 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 8.48 2.76 1.23 1.49 0.13 -0.25 -5.93 2.31 -1.42 0 0.58 -0.44 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 776.919 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 20 35 36 55 16 11 32 54 39 10 60 24 23 50 37 31 48 27 28 46 6 29 8 12 9 57 34 51 41 26 56 49 22 5 43 7 62 17 13 61 53 3 25 40 2 19 47 4 45 30 58 18 33 38 44 59 21 52 42 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.14 17 0.71 18 0.28 19 0.28 2 -0.36 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 4 -0.57 5 0.14 6 0.14 7 -0.14 8 -0.06 9 -0.15 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 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 8 11 15 16 17 rings 6 7 9 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 1