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15 21 48 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 6.0598 4.3172 -1.1119 2.2315 -7.2907 -0.077 1.0826 -3.6969 1.0195 -0.8687 -2.2115 -1.0151 -0.1291 -0.0484 -2.4124 -1.4176 1.1582 -0.2911 -3.4259 -4.337 -1.8014 1.8973 1.1504 -3.8436 -4.2896 -5.6412 3.3494 -5.1443 -6.0295 4.046 3.998 1.8621 5.3912 5.3431 6.0398 1.5837 2.9699 -8.1503 2.4133 3.7993 3.5212 0.1026 -0.7977 -2.0647 -0.6134 -0.4715 0.9823 -1.3717 -0.8271 -0.3023 1.9811 1.385 -1.5333 -2.8694 1.5138 1.8428 -3.1692 -4.922 -3.5206 -4.8877 -6.2889 -5.458 0.2194 -1.3607 3.5559 3.4682 5.8481 7.087 0.7236 3.2223 -8.3473 -7.7712 -9.1111 2.197 4.6588 -2.8491 6.2123 3.4221 1.1771 -1.4307 1.1035 -3.3206 1.1233 3.1253 -1.2199 -0.5428 -2.6384 -1.3146 -0.3359 0.7885 1.7559 -2.1484 -3.7373 -1.0175 0.0435 2.2186 -4.4199 1.7675 -2.2392 2.4383 -0.0637 -4.0375 -2.3608 -1.2882 -3.6127 -4.1075 3.914 -3.2579 -3.7525 -3.3279 5.2678 3.3366 -0.2958 6.0443 4.113 5.4668 -0.3163 -1.7706 -2.9299 -2.6407 -0.4158 -0.6962 2.6119 -3.9731 -4.6473 -1.5079 -2.4303 1.4799 2.4249 -4.7741 -5.2778 -3.0882 2.4334 3.2074 2.6555 0.8012 -3.3065 3.6191 3.6967 -3.5573 -4.4355 -3.8064 -3.0513 5.73 2.287 -0.0122 0.5413 -0.5872 7.0983 3.6633 1.7248 -2.4431 2.9942 1.1305 -1.6779 1.3164 0.2244 0.4272 0.7752 0.6526 0.4358 1.2805 -0.706 1.6549 0.7525 1.3125 -0.6551 0.4922 -0.1581 -0.1351 2.7173 -0.2821 1.0696 -0.7291 0.5645 -0.6329 -0.3916 -1.2316 -1.1805 0.7399 -1.6246 -0.0471 0.6383 -1.7261 -0.5947 -0.2359 -0.6678 -1.5964 -1.045 -1.4771 -1.6656 -1.0993 -1.4502 1.3974 2.3034 2.665 1.7311 0.6319 -0.4356 1.105 -0.3163 -1.6921 3.4801 2.8215 -1.2484 0.4015 -0.7873 1.4558 0.6447 -0.3245 -0.5721 -1.6669 1.158 3.8932 1.7083 -2.5148 -2.6862 -0.6735 0.2418 -0.5812 -0.5569 -2.1924 -2.0335 -1.1922 -1.9657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396606400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.1507 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.15 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17833283286658936498 10940486 97 18055636114627263361 11017883 126 18262229049507312596 11049842 53 18196357342056820872 11062273 29 18114186315080151237 12522641 126 18270104851223284327 12660671 118 17897139464224777264 14068700 675 18201151040791902923 14114211 68 18195245740565480749 14143925 63 18272381854532218764 15082195 135 18410006676223235269 15198563 99 18051413972448464918 15439362 3 18263077867961933717 15721738 15 18126572455533323684 15968369 26 18124013870585009451 16992828 155 17400659125141249636 21583282 1 17845073224899462062 21716022 299 18342742926975606325 23559900 14 18200576031166621123 23576562 1 18265894654145211317 24180151 248 18334007303568326509 24771293 8 18271518698817815794 24771750 20 18267022937242113943 3388396 114 18120966957130708998 4046055 25 18055915394253271631 4058900 60 18193278709789100185 4394409 98 17979911932646999792 44802255 64 17539701613000722028 5265222 85 17544195338808969309 6608658 132 17978807718098509406 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 791.68 14.23 9.89 2.01 13.43 13.82 -0.5 -12.27 8.57 -20.09 4.48 -0.02 1.48 -4.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1735.479 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 430.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 107 134 54 52 100 79 143 33 47 121 130 68 102 60 97 50 87 115 99 124 108 62 132 118 73 48 6 117 128 21 76 26 127 125 36 64 18 7 135 65 14 129 98 2 42 140 109 89 142 105 75 66 63 78 141 111 144 83 120 138 44 92 88 72 69 123 17 126 34 4 110 55 80 57 82 136 38 93 81 10 27 85 116 49 104 137 131 119 41 112 139 90 94 5 70 67 51 56 28 29 31 95 61 16 32 20 30 53 84 114 43 113 40 122 46 58 103 71 74 23 133 96 77 24 45 3 25 19 106 35 37 86 12 22 9 11 101 8 39 15 13 91 59 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 51 1 -0.19 10 0.18 11 -0.18 14 0.3 15 -0.33 16 0.48 17 0.27 18 0.27 2 -0.19 20 -0.15 21 0.28 22 0.41 23 0.69 24 -0.15 25 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.12 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.19 5 -0.36 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.37 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 74 0.15 75 0.15 8 0.05 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 1 9 donor 5 8 11 15 19 20 rings 6 19 20 24 26 28 29 rings 6 27 30 31 33 34 35 rings 6 32 36 37 39 40 41 rings 6 6 10 11 14 15 16 rings 6 7 10 12 13 17 18 rings 41 1 1 0 0 0 0 0 1 2