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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 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 20 2 24 22 57 2 1 25 2 27 32 62 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 84 85 86 3.1544 -0.2587 -2.6175 4.3989 0.353 -9.906 -9.5294 3.2491 3.2717 2.8786 -4.2598 1.7861 -6.8297 -5.6361 -6.3342 -4.6753 -5.3612 -7.7436 3.8766 -0.486 2.7073 -1.8642 -2.9409 0.5867 1.0929 2.1455 1.7634 3.3346 4.7536 4.7476 -9.1304 1.1292 2.8994 2.0691 3.2126 2.7853 2.2081 0.0666 2.2244 0.0829 4.0263 1.1618 5.2438 3.1546 3.2092 -7.3863 -5.9878 -5.0969 -5.827 -7.1746 -3.8256 -5.1674 -5.8698 -4.9832 -7.845 -7.3346 -0.5027 3.0678 2.1329 -1.9775 -2.0019 1.6252 2.726 2.714 4.1832 5.6192 5.1345 4.2442 5.6627 5.0698 3.2154 1.7679 3.7754 -0.7795 -10.8198 -0.7437 1.1062 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3.4998 1.0719 4.3628 2.4186 2.5281 -0.0024 1.9146 1.8042 -0.0669 -1.122 0.7465 -0.32 -2.102 -2.237 2.4111 1.8097 -1.9426 -2.1558 -0.8486 0.706 -0.5365 0.4089 1.5566 1.3179 0.0811 0.4475 -1.2318 -0.4143 0.0263 -1.6213 -3.5356 -2.3458 -4.9607 -0.7257 1.5608 0.0853 1.3889 4.2998 5.4028 4.0473 2.4194 2.5055 3.2808 3.0988 3.2053 1.6759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181265300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.0513 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.13 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18202008711696815477 10305334 12 17621859304399056936 11399939 17 17098330089106526426 11456790 92 18262247612751351691 15439362 3 17557430074421317972 3552219 110 18042113277357964474 376196 1 17055272178781031748 4112364 45 14907885081619167347 57527293 21 17059190593810347006 6086070 43 18199207207803963223 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 865.16 17.76 6.16 4.54 69.76 7.43 0.96 -7.06 -9.05 -11.81 -4.88 -9.62 0.74 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1817.016 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 486.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 20 34 33 22 17 13 35 21 15 30 16 29 23 5 4 31 32 6 24 19 9 8 25 26 2 28 12 27 10 7 14 11 3 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.06 23 0.57 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings 45 2 2 0 0 0 0 3 1 2