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25 8 28 1 1 26 20 50 29 57 31 2 1 28 25 55 30 58 32 2 1 31 29 59 33 61 35 2 1 32 30 60 34 62 36 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 0.1663 1.5571 -1.4032 0.6319 -2.4147 1.5995 -2.6441 3.1016 -0.0993 -1.2323 -0.8897 1.0769 0.5584 0.3387 -0.6587 1.5507 0.4578 -1.3893 -1.9515 -2.5372 0.5481 -0.2568 1.6052 -0.7099 2.7725 -3.657 -0.1461 3.8427 -4.929 5.0899 -6.0508 6.1121 -7.3279 7.3591 -8.4942 8.423 -0.487 1.845 -2.9306 -1.6733 -2.0653 1.885 1.2324 2.5096 -0.3467 -0.8779 -1.6709 -0.156 2.3016 -3.4557 -1.021 0.7428 -0.0843 1.95 3.6393 2.3299 -5.1518 5.3733 -5.8291 5.8392 -7.5608 7.6434 -9.0856 -9.135 -8.1869 8.0683 9.2735 8.7731 2.8294 -1.3999 3.567 0.9292 -1.3709 -3.133 1.4231 0.1639 0.0188 0.1373 1.3423 1.0161 2.4869 -1.4477 2.5898 0.7533 0.9993 -1.1471 1.6454 0.4441 -2.2339 -2.1129 3.5243 -2.1661 0.3635 -0.5145 -2.9071 0.121 -0.0959 -0.2711 -0.9864 -0.4945 -0.5793 -0.886 -1.4892 -1.1192 0.3867 0.9222 1.8507 2.5329 0.8261 3.448 4.5437 3.4252 -3.1585 -1.6181 -2.2984 3.7468 -1.3069 -1.5781 -3.5533 -3.545 -2.2358 -3.1977 0.2905 0.3241 0.9595 -0.446 -2.0336 -0.3321 0.4654 -1.0514 -1.1486 -1.4798 -2.5229 -0.9343 -0.4574 -2.1544 2.1596 2.1417 -0.0811 -2.8568 -1.4986 0.1011 1.4479 -2.3545 1.0974 -0.0006 -0.9716 0.7597 0.8377 1.3882 -0.0843 -0.651 -1.6469 -0.8518 -2.0344 0.713 0.118 -0.9474 0.4234 2.2605 -1.0255 0.4987 -2.2116 -0.0726 0.5426 -0.3801 0.3413 0.6192 0.3828 0.3186 0.1768 1.3405 2.0589 1.5287 -1.5897 -2.6162 -2.7509 -0.6319 0.5821 1.0342 2.5556 3.1949 1.7598 2.1572 1.5268 0.4443 -2.3366 -2.2299 -3.0746 1.0056 0.9786 -2.9186 0.6777 -1.415 0.1508 1.659 0.5742 -0.7179 -0.6785 1.0638 -0.011 2.3594 1.15 1.2839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AD931900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.102 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18334293175578268948 10863032 1 17557727766850886725 10930396 42 18201420490519107136 1100329 8 18200877404167196575 11578080 2 16269943730946316752 12788726 201 18266763366640765180 13140716 1 18269275844702972319 13811026 1 18334295370285497227 14068700 675 18260270745883093644 14725015 67 18410290311653002616 14955137 171 18341332274857699275 15131766 46 16484418867766503336 15219462 58 16699478651558939155 15849732 13 18272650164263438027 16728300 4 18118389662804108394 16945 1 18044124343210054164 18393751 57 17417802960066178774 20691752 17 17825368929010953949 20905425 154 18264214608307962101 22121540 332 16557062226133635017 24893992 56 17677057940899261867 3178227 256 18269850842678170651 3383291 50 18335136484608792938 4340502 62 17060626598317699119 57527295 17 17836090348107497103 57527452 28 18408605863738746858 6086070 43 18340193134495649689 9896288 288 17914058599377856272 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.91 14.09 3.31 2.04 0.6 1.49 -0.62 -9.05 4.6 0.06 0.27 0.52 -0.18 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1493.556 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 9 4 8 12 6 7 13 11 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.68 10 0.12 11 0.12 12 0.14 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 18 0.49 2 -0.68 20 0.49 21 -0.06 22 -0.12 25 0.08 26 -0.14 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 48 0.4 49 0.4 5 -0.57 50 0.15 54 0.45 55 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 7 -0.57 8 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 9 10 14 18 21 22 rings 8 9 10 11 12 13 15 16 17 rings 36 6 6 0 5 5 0 0 1 9