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1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 16 8 17 19 43 1 1 18 10 21 25 45 1 1 20 9 24 28 46 1 1 29 12 33 31 64 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 0.9549 -1.8431 2.009 -3.1528 -1.0165 -5.4669 -4.1679 -0.4056 2.4848 -2.9561 1.5331 -1.799 6.9307 9.3184 8.2581 0.7601 1.6511 -2.8409 1.4321 3.0673 -1.6667 2.7685 0.8264 4.501 -4.1323 -0.1804 5.419 2.1741 -3.1521 -4.0724 -3.12 6.8623 -4.1509 0.4922 -0.8342 -4.4906 -3.5984 -4.4351 -3.5428 -4.5661 -3.9612 8.109 0.3797 2.132 -2.6596 3.0199 2.362 3.3984 3.4223 1.476 0.0932 0.2885 2.7804 4.8623 4.5421 -4.3658 -4.9803 -0.6571 -0.6211 0.8806 -2.9149 5.3922 5.0606 -3.399 7.4648 7.2423 1.7367 -3.7406 -5.0624 -1.5385 0.592 0.5812 -4.8596 -3.2932 -4.7604 -3.1792 -3.9189 -5.7564 10.1844 9.3918 9.1707 7.4556 -0.0226 1.6314 -1.8992 -1.2437 -2.7699 -5.6922 -5.2438 1.4627 0.1565 -0.5017 -3.0417 -3.3955 0.1772 -0.0844 0.7582 1.8908 2.9267 0.9231 0.6079 -1.1672 1.3981 3.3748 4.1267 -1.2117 1.6365 1.0832 -0.3416 -2.0731 -2.8791 3.1102 -1.467 -0.3579 -3.7505 -3.8933 -3.2789 3.5808 4.0042 4.9453 5.3685 -4.9526 5.8391 0.2657 2.3643 2.5215 1.0756 -1.4436 3.8211 4.1294 2.5487 4.895 3.861 4.584 0.6856 -2.2478 -0.884 1.494 1.1891 0.1203 1.8429 0.9755 -0.7902 -0.6937 0.6943 -2.8342 0.2545 -1.3865 -3.1205 -4.0961 -3.1746 -3.7859 -3.9757 -4.8822 2.894 3.6656 5.3116 6.0654 6.9015 -6.4838 0.0302 -0.4678 0.8361 1.0592 -2.3213 -1.9008 1.2775 2.0649 -1.6544 0.9214 -0.893 -0.0836 -0.5974 -0.1269 -0.6863 0.4401 0.7258 0.7014 2.5347 -0.8831 -0.2046 0.1565 -1.3752 -0.7676 -0.7 -1.145 0.2572 -0.2657 -0.2295 1.3124 -1.1259 0.0708 0.2853 0.0775 0.8562 -0.6349 1.0331 -0.1489 -0.5497 1.3222 -0.8827 1.6068 -0.5981 0.2248 0.6466 1.2596 -1.7994 0.6918 1.2229 -1.8268 -2.0594 -0.6609 -1.4361 0.6913 1.023 -0.5808 0.2147 -0.281 0.7809 -1.2935 0.3068 1.5114 1.9633 1.5408 -1.1003 -2.1641 -1.1274 -0.7818 -1.3167 -0.6624 -1.6782 1.9892 1.236 1.3412 0.9368 -0.6063 2.0793 -1.8677 2.576 -1.3476 0.8676 0.4194 1.217 -0.2341 2.9699 3.0769 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002B2E900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.723 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.391 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18337388245076084434 10864689 126 18197784306887571316 10940486 97 18261126157091798941 12677640 9 18412265060074423589 14068700 675 18190742122877721446 14725015 67 18266177416594252243 15400415 2 17977108959258199996 15444296 121 18408889516722871044 15968369 153 18127689546287759918 16664035 7 18196929083491954067 4616759 239 18200582610861126312 9896288 288 18410575089301730242 9961470 85 18124035633421766150 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.41 16.16 9.15 1.6 42.24 3.64 -0.23 -5.06 -8.13 -21.51 -0.96 0.96 -0.43 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1604.223 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 444.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 26 44 42 28 41 37 38 36 40 16 31 27 43 22 13 35 17 11 19 20 15 39 7 4 8 32 25 23 30 24 18 5 9 10 34 12 29 21 3 14 6 1 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.57 10 -0.73 11 -0.73 12 -0.73 13 -0.7 14 -0.85 15 -0.85 16 0.36 18 0.36 19 0.57 2 -0.57 20 0.36 21 0.57 25 0.14 26 0.3 28 0.57 29 0.36 3 -0.57 30 -0.14 31 0.57 32 0.25 33 0.06 34 0.36 35 0.57 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.66 41 -0.15 42 0.55 5 -0.57 53 0.37 6 -0.65 61 0.37 67 0.37 7 -0.57 70 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.5 79 0.4 8 -0.66 80 0.4 81 0.4 82 0.4 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 17 22 23 hydrophobe 3 6 7 40 anion 4 13 14 15 42 cation 6 30 36 37 38 39 41 rings 42 4 4 0 0 0 0 0 1 32