53245521 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 29 29 29 30 30 30 22 29 24 30 12 13 14 15 16 19 11 14 11 18 8 9 11 31 10 32 33 10 34 35 36 37 15 39 40 16 38 41 17 44 45 42 43 18 20 21 22 23 24 46 25 47 26 27 48 25 49 28 50 28 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 -5.1807 2.52 -0.0469 -2.8267 1.6451 3.9621 3.3813 4.3759 4.4196 4.9513 2.9645 -0.8813 -0.7214 1.3189 -2.1619 -2.0035 2.2511 3.6015 -3.8997 1.8856 4.5637 -5.0657 -3.8025 2.8679 4.2084 -6.1343 -4.8714 -6.0373 -6.4091 1.1256 2.5044 5.0957 3.9322 4.0125 5.1524 4.4633 6.0348 -0.0669 -1.1313 -0.3305 -0.9152 -1.747 -2.5458 -2.7943 -1.9115 0.8304 5.6199 -2.9178 4.9864 -7.0703 -4.7964 -6.8689 -6.3256 -7.2543 -6.5737 1.0329 0.6525 0.6168 0.778 4.5936 0.2139 0.5979 -1.395 -0.7334 -3.1028 -3.5036 -3.6263 -4.5337 -1.6402 -0.2086 0.3171 -0.0912 0.6305 1.1418 0.9417 0.5593 -0.2546 2.2966 1.5655 -0.1548 -1.2163 3.2812 2.9149 -1.0164 -2.078 -1.9781 0.8063 4.8948 -3.7712 -2.7284 -3.9248 -4.15 -2.8876 -5.514 -4.6712 0.8091 -1.2713 -0.0905 -0.6913 2.1814 1.1718 0.2517 1.6695 2.5424 1.3051 -1.3292 3.6731 -0.9991 -2.8267 -2.6497 1.606 1.0632 -0.1244 5.9838 4.4796 4.5868 -1.385 0.2303 0.0332 0.126 -0.0932 -0.1029 -0.2267 -1.3361 0.7873 -0.3417 -0.1344 -1.1063 1.3372 -0.012 -1.1796 1.2065 0.0278 -0.0216 0.3611 0.1123 0.0162 -0.3979 1.3669 0.1483 0.1002 -0.1512 1.6137 0.8546 -2.1087 0.2757 -0.2473 -1.6242 -2.2424 1.6566 1.1328 -0.3883 -0.3719 2.0671 -0.9962 -2.0475 1.7141 0.9649 2.1589 -1.9894 -1.4274 0.1408 -0.0202 1.9818 0.1276 -0.6985 2.3969 1.0476 -2.8521 -1.461 -2.6623 0.3418 1.1722 -0.6442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C765100000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 140.5841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.924 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18195528091563000294 10673678 19 17969518180879195236 10835480 77 18335695066574835213 11719270 70 18338793524732983248 12107183 9 17982747281108374609 12730499 353 18337397161686588688 13009979 54 17702673120913553466 131258 43 18058466322424760670 13533116 47 18411987965964101499 13583140 156 18337389443762278909 13757389 114 16605216883796391708 13782708 43 17967533432861687883 13955234 65 18341896354630132112 14790565 3 17619632818304624542 14910302 57 17748824094955792159 16989378 47 17773619156003939126 16990366 60 18261955129500200786 16991971 28 18270125596406356582 16992752 21 18051142398316292334 17492 89 18340773658489388699 17844677 252 18340775913959304425 1813 80 17986397681398625070 19319366 153 17986390207759780264 21033650 10 16298951931557883989 21049683 271 18335713728407690150 21344244 78 18200861899556688024 22033318 11 17770816488069539817 22393880 68 17894346645062032331 23559900 14 18408599241331316379 23845131 108 17905606958326465546 255183 451 18200887166797003846 3178227 256 18267028426484312744 32027 91 18263360304869458907 3504750 166 17035565151478980002 4015057 19 18410848850928023241 4073 2 18114185271977818683 4144715 1 18260553329562493377 4403749 210 17762331818709982544 5104073 3 18130511825237999331 5283173 99 17967805073038302933 5309563 4 18195530290354374662 59755656 215 18336271240452589732 6695519 79 17765451119895681395 6697151 62 18193815099100429807 7970288 3 18050288068390020906 9777508 108 17260187117420297840 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.72 14.75 5.57 1.3 18.68 1.58 0.21 -9.29 2.12 -12.11 -0.33 2.05 -0.32 2.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.781 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 89 71 8 5 43 67 36 80 53 29 86 33 18 24 78 55 47 75 37 13 77 76 57 66 54 65 21 16 72 17 56 63 51 6 79 81 39 91 35 92 74 83 45 42 10 73 84 27 44 49 87 59 64 20 58 46 90 14 26 88 41 40 19 15 34 70 1 50 62 32 25 61 85 22 30 48 11 60 82 3 68 28 23 31 7 52 38 12 69 9 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.36 11 0.51 12 0.37 13 0.37 14 0.41 15 0.37 16 0.37 18 0.31 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.84 30 0.28 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 14 cation 3 5 6 11 cation 4 7 8 9 10 rings 6 17 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 3 4 12 13 15 16 rings 6 5 6 11 14 17 18 rings 30 0 0 0 0 0 0 0 1 1