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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 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 12 8 15 13 44 2 1 13 2 7 3 12 2 1 14 7 21 20 45 2 1 16 2 9 19 22 1 1 27 26 29 33 64 1 1 28 10 32 34 65 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 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 8.9533 -2.5505 -2.7795 -3.5286 -7.047 0.4141 -4.0469 -5.6652 -1.001 3.228 8.0429 -4.5869 -3.4644 -5.223 -4.2708 -2.2332 -6.287 -5.6499 -3.3462 -6.0678 -4.8198 -2.1626 -4.0364 -3.4571 -1.8791 0.2223 1.34 4.2358 1.9591 -4.8129 -2.6978 3.6461 2.3211 5.4877 4.5988 6.3978 5.8964 3.7009 6.9248 7.7328 4.3747 6.7181 5.419 -5.0274 -5.8808 -3.6013 -3.8137 -7.3742 -6.0424 -5.6012 -6.222 -5.7244 -4.2407 -1.3698 -0.9637 -2.8508 -3.8511 -4.3303 -3.3916 -3.6428 -2.7503 -1.6095 -1.0397 0.9604 4.5765 1.2437 2.1067 -5.3403 -5.5999 -4.1745 -2.0256 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-0.3724 0.088 -0.2901 -1.3253 0.4133 0.3752 -1.389 0.7225 1.835 0.0834 -1.1666 2.8917 2.9198 -3.2392 0.0639 1.8109 3.1444 -3.0627 -4.5274 -3.38 -2.7791 -4.0167 -2.3681 0.9148 -1.2919 -0.5261 -1.762 0.4567 1.9936 1.0744 2.3076 0.839 1.455 0.1554 0.3409 1.71 -1.4945 0.1548 -0.2733 -0.6827 0.9202 0.1473 -0.5291 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000797D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 177.0705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.968 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18408889542075560000 10554248 39 16128102139817194772 10930396 42 18261396663865903049 11062273 23 15502643868336230239 11093857 5 18042708207090057602 11135926 11 18337659837956020054 11456790 92 18335129862164186032 12128747 34 18336553694571177891 13560911 23 18261943111747897032 13782708 43 15574980794199084464 13811026 1 18408042888242238497 13911987 19 17275104995123278257 14856354 85 18262807375158622007 15183329 4 10375878463359293612 15513586 35 17771066291630562633 1577012 14 18272646896822116900 19302320 297 18409733954691138840 21033650 10 13038913205266309583 21756936 100 18411131412351981751 22122407 14 18343578568518341444 24771293 8 18128518527824101488 3178227 256 18334573548019814458 3552219 110 16914816114522294271 397830 11 18335710433297699395 4073 2 18260833696094646626 4144715 1 18335151868379092032 4258327 124 17704069616692314709 4756326 101 17750786646725355717 504843 32 17489862744189541823 5080951 261 17385996308619271387 5104073 3 18186798080669822770 5364581 5 18335426819453824545 6009941 240 18335138652886171496 6086070 43 16773216466525058592 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 836.61 23.45 4.38 2.15 30.37 1.74 -1.36 9.4 12.34 -2.06 0.41 -3.8 -1.47 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1839.145 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 462 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 10 8 5 3 4 6 7 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.06 10 -0.81 11 0.03 12 0.3 13 0.86 14 0.36 16 0.64 17 0.3 19 0.57 2 -0.56 20 0.57 26 0.57 27 0.2 28 0.41 29 0.27 3 -0.68 32 -0.17 33 -0.29 34 0.18 35 0.03 36 -0.18 38 0.27 39 -0.15 4 -0.57 40 -0.09 41 -0.15 42 -0.15 43 -0.15 5 -0.57 55 0.37 56 0.4 6 -0.57 7 -0.66 74 0.15 8 -0.66 80 0.15 81 0.27 82 0.15 83 0.15 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 hydrophobe 1 10 cation 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 22 24 25 hydrophobe 3 23 30 31 hydrophobe 5 11 36 37 39 40 rings 5 2 7 13 16 19 rings 5 8 12 15 17 18 rings 6 10 27 28 29 32 33 rings 6 28 32 34 35 36 37 rings 6 35 37 39 41 42 43 rings 6 7 8 12 13 14 20 rings 43 6 6 0 0 0 0 0 1 2