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50 51 52 53 54 55 56 57 58 59 60 61 5.8987 0.3668 -4.1345 -4.924 0.5576 -0.071 -2.0903 -0.9427 -0.5198 -1.6861 0.0264 2.4289 0.574 1.8941 -2.6658 1.3414 -1.2499 -2.2648 3.3053 -4.0462 -3.1583 -0.538 -1.5684 4.4312 2.9748 -0.139 -1.1694 -0.4547 5.2341 3.7776 4.9073 -5.4282 0.8396 -1.0098 -0.4967 -0.953 -2.2281 3.0749 1.7045 2.6209 1.6662 -0.6474 -0.3261 -3.1692 -2.7892 -4.1941 -2.1248 4.696 2.1033 -1.4183 6.1112 3.5088 -5.7256 -5.3684 -6.1628 1.4055 1.4792 -0.0778 0.431 -1.237 -0.3337 -2.0524 1.4343 0.0291 1.9087 -2.2841 -4.0274 -4.5334 2.8546 2.4369 1.4007 2.7365 2.7566 2.1236 2.8438 1.746 2.8774 -0.0615 2.4531 1.5408 1.2637 2.8346 -0.5116 -0.9267 1.6688 0.3104 -1.8464 -2.2616 -2.7215 0.5559 -0.8025 -0.6798 -0.5792 -1.3261 -4.8757 -6.2852 3.3863 1.5358 3.6393 3.8935 2.4601 3.0924 3.1924 0.1874 3.923 2.3871 2.5101 -0.5829 2.625 0.1706 -2.9375 0.6662 -1.7598 -0.7096 -1.5628 0.0265 -1.8451 -0.5168 -0.9538 -6.3357 -6.9376 -6.6257 0.7555 -2.9363 0.6373 -0.4595 1.4537 -0.6181 0.4527 1.4481 -0.9158 -0.878 0.468 -0.3259 -1.9376 -1.7626 0.2416 0.7107 -0.8043 1.3232 -0.0513 0.0851 2.4728 0.3012 -1.8443 0.7564 -0.6112 0.3679 -1.7777 -0.6716 1.0066 -0.3609 0.4479 0.5628 2.472 -0.0091 0.0008 -1.2721 -1.8264 -0.2102 -2.0232 -2.4878 1.7276 2.3577 1.0959 2.5955 3.4019 2.3402 -2.7116 1.1993 -1.238 -2.5913 1.6391 -0.8004 -0.4821 1.036 1.1019 3.2527 2.1048 2.9409 0.576 0.4724 -1.0247 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003E8A4600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.9992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18340205305757064235 11115154 58 17412430870617656919 12156800 1 16380932721205440882 12633257 1 18271237219630280068 12788726 201 17761228999376574509 13140716 1 18124311868342586004 14866123 147 18339353183934847099 15297060 5 18201158763084702779 17974551 9 17916011546492164720 19591789 44 18410854404035757429 19930381 70 18053384293132610342 20028762 73 18271803471601234078 20197701 30 18411414008120348173 20775530 9 17829874783765518014 22223350 30 18270664489529956890 23559900 14 17401195678430995051 3380486 77 18341063976983967149 3383291 50 18412824655996100922 35225 105 17905075842444288833 392239 28 18201443545249690225 469060 322 17167855379116094258 5265222 85 18048891693734598374 57527295 17 17336166639348360527 57527452 28 18188492376285068568 57527585 103 17241889989940740242 6287921 2 17553202099575879226 9896288 288 17698159548557322680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.96 8.66 6.53 1.94 5.53 11.08 0.19 -1.68 -3.17 -2.4 -0.35 -0.42 -0.95 -1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1469.574 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 111 74 100 131 99 4 123 71 23 126 89 119 132 57 18 78 138 84 110 140 33 135 127 113 24 95 109 44 128 55 67 68 51 2 91 102 112 87 139 32 41 105 48 47 117 101 80 70 118 73 83 66 96 38 108 88 129 75 76 52 122 8 116 121 34 104 27 130 39 46 54 94 90 114 40 25 43 107 106 35 81 82 22 85 5 50 12 14 120 133 26 97 103 60 13 53 7 125 86 10 77 137 6 115 98 62 37 45 17 93 92 3 56 9 72 124 61 58 134 136 15 42 79 28 20 59 16 65 21 69 11 19 31 29 36 63 49 30 64 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 0.28 11 -0.04 12 0.28 13 0.45 14 0.06 15 -0.12 16 -0.29 17 -0.14 18 -0.04 19 -0.14 2 -0.57 20 0.71 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.43 30 -0.15 31 0.18 32 0.28 33 0.28 34 0.66 35 0.06 4 -0.57 41 0.15 42 0.4 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.23 7 -0.57 8 -0.6 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 17 22 23 26 27 28 rings 6 19 24 25 29 30 31 rings 6 8 9 10 11 15 18 rings 6 9 11 12 13 14 16 rings 35 3 0 3 0 0 0 0 1 13