70252502 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 47 48 49 50 51 52 8 8 8 8 8 8 8 8 8 8 7 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 25 13 16 13 17 12 40 14 41 15 44 18 46 19 47 22 48 23 49 24 20 24 45 13 14 26 27 15 28 16 29 21 30 18 19 31 20 32 22 33 23 34 35 36 37 38 39 42 43 25 50 51 52 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 14 13 26 2 1 13 1 12 2 27 2 1 14 4 12 15 28 1 1 15 5 14 16 29 1 1 16 1 21 15 30 2 1 17 2 19 18 31 2 1 18 6 17 20 32 1 1 19 7 17 22 33 1 1 20 11 23 18 34 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 47 48 49 50 51 52 1.2107 0.06 2.5048 4.833 3.5143 -3.3699 -1.8645 -0.5102 -3.8074 -1.2842 -2.1994 2.4466 1.2398 3.7415 3.6216 2.371 -0.9907 -2.3524 -0.8736 -2.4971 2.1519 -1.047 -3.8838 -1.6179 -1.3973 2.3299 1.3041 3.9741 4.5274 2.4573 -0.8998 -2.541 0.101 -1.7513 1.8111 1.3748 3.063 -2.1047 -0.514 2.6085 5.6321 -4.2338 -4.6196 3.6498 -2.5015 -3.433 -1.7764 -0.6452 -4.7012 -2.355 -0.7172 -0.9685 0.9273 -0.8863 -2.3081 -0.5448 1.8841 -1.1336 -2.9899 -4.935 2.1964 3.2664 1.4764 -0.8827 -0.4822 -0.3408 1.1529 1.4131 -1.2126 -0.8488 -2.698 0.6288 2.8971 -3.6567 0.9798 2.7222 3.3749 -0.5351 -0.9912 -0.8921 1.503 0.8931 -0.6268 -1.4651 -2.885 0.8483 3.4291 3.024 3.3721 -3.7948 -3.2955 -2.638 -0.1929 0.2032 1.1022 2.8248 1.1621 -2.0995 -3.9299 -5.5024 2.3824 3.7351 4.2236 2.6617 -0.3842 0.5284 0.7359 0.9719 0.9995 -0.7166 -1.7576 0.0911 1.9558 0.7054 -0.4663 0.687 -0.1661 0.0792 -0.224 -1.0704 -0.3796 0.2514 -0.774 0.6753 -1.3411 0.4074 1.2177 -0.3439 -1.6822 1.7199 -1.1373 -0.8405 -0.7325 -2.0331 -1.3061 1.1384 -1.2388 1.45 -0.4468 -2.0996 -1.7178 0.6535 1.292 -0.173 0.5438 1.9055 0.4158 0.7956 -1.3844 -0.8028 -1.9906 0.8692 2.2905 -2.0685 -1.5718 -2.3916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FF7D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.1572 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17907024229015492419 12553582 1 17618793890991238422 12633257 1 18272090470175094496 12788726 201 18056486277554704823 13140716 1 18264772249713460600 14178342 30 18265040513687643842 14251757 5 18339101332075149134 14363568 33 17763479321938229298 16728300 4 17534044281977827610 19591789 44 18048879589888990662 20261772 1 18335710411823122712 20905425 154 17044592699707630661 21033648 29 18198043812627022280 21524375 3 18271246023864830955 21731228 192 18341337686621837587 2334 1 17831866024671049020 23402539 116 18200582709476594487 23557571 272 17915468396485515056 2748010 2 17328873089073931101 350125 39 18265057942042483872 58807428 26 18340215081049967083 6438718 38 17988645245683141687 7064713 232 18271251525570543257 7471813 234 17479722162709462366 7832392 63 18337957887005212678 81228 2 18198049490293913299 9862522 239 18191572065325395500 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.81 6.79 5.18 1.35 3.89 2.82 0.08 -2.09 -2.39 -2.73 1.18 -0.63 -0.59 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 896.849 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 62 37 55 35 36 13 28 42 67 25 73 54 40 89 52 26 43 39 23 16 27 90 77 80 22 30 59 21 46 60 78 47 56 14 53 71 86 51 68 74 17 81 32 38 3 49 45 6 63 19 84 83 65 76 87 58 20 69 4 64 12 5 15 24 10 70 75 50 61 18 34 66 31 48 79 11 41 85 82 88 72 33 8 9 2 57 29 44 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 10 -0.57 11 -0.73 12 0.28 13 0.56 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.3 22 0.28 23 0.28 24 0.57 25 0.06 3 -0.68 4 -0.68 40 0.4 41 0.4 44 0.4 45 0.37 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 25 9 9 0 0 0 0 0 1 2