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51 52 53 54 55 56 57 58 59 60 61 62 63 64 0.5162 5.479 6.6627 6.0912 -0.5912 0.5826 -1.5071 1.2869 0.7023 1.4914 -1.7759 1.7184 -6.5231 0.3623 1.2627 1.8979 1.7395 -1.0613 1.4936 2.0084 1.7756 -3.1781 2.0338 3.1607 3.2117 4.3385 -4.0592 4.3641 -4.2027 -4.7341 5.6235 -5.696 -5.021 -5.5525 -7.2225 -6.6785 0.4398 2.2515 0.8534 2.8053 1.998 2.6404 0.8923 -1.3095 2.7687 1.0144 -3.3551 -3.4044 1.1486 3.1648 3.2103 5.2315 2.4687 1.8895 -3.6811 -4.6294 -5.0993 -6.0554 -6.5192 -7.9191 -7.8203 -7.113 -5.7196 -7.3523 0.8599 3.5575 2.2571 4.2301 1.4201 0.9835 -2.1937 -4.9973 -0.7857 -3.3478 -1.2718 -6.9963 2.6185 -1.1562 -2.2498 -1.4736 -2.9763 -1.6092 -4.6669 1.5242 -5.7276 -1.5763 1.9947 1.5815 2.5222 2.1091 -0.4717 2.5792 0.7022 -0.6192 3.1434 1.5808 1.7284 0.407 2.4777 3.8423 -0.2869 -1.835 -2.6367 -1.1379 -1.2619 -3.4876 -3.3478 -0.7783 -5.5842 -5.6927 -1.736 -2.5215 1.9665 1.2199 2.8843 2.1491 -7.0512 -7.7526 0.8277 -1.5277 2.6215 0.244 2.3496 1.6323 3.3661 3.6433 4.3592 4.5471 -1.4925 2.0941 0.8152 0.1191 -0.7475 -2.9333 -0.7183 1.5925 -1.0658 -0.035 1.4025 0.0786 -0.3546 0.3367 0.9057 -1.618 -1.4304 0.2658 0.4227 -0.8222 -0.614 1.5743 0.4908 -1.6061 1.0198 -1.077 1.0669 0.236 1.8067 -0.1449 0.8017 0.123 1.3348 -0.6168 -1.6163 0.4061 0.9958 1.1388 1.8454 -1.1062 -2.6873 -1.7836 -2.0189 2.1581 -1.0474 -1.3981 2.644 1.0672 1.1194 -2.6304 2.0441 -1.6951 0.7667 -0.583 2.7519 -0.7321 1.9468 -1.5649 -2.4467 -1.5907 -1.8491 1.3921 0.5246 -0.0938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0404974000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0737 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17979342389976048216 10675989 125 18338522915327582625 10764073 3 17895461549741372522 11115154 58 17687761436653971163 11297750 10 17609210148190265085 11331351 85 17550104758536820747 11720765 8 17977948986273410035 12422481 6 17821722853769166100 12788726 201 17104825621678347187 13103583 49 16298664018093296305 13757389 114 17758138251037975996 14251764 30 8718557111844342289 14466204 15 18338238292087362457 15420108 30 18335691810483417530 15439362 3 18337671906713336337 17913733 40 18336255786786342893 19053607 189 18187375320106883277 19246450 95 18336535119144000736 20238998 120 17905892474857637986 21033648 29 18267038325771948024 21120745 212 17258802325617666558 21304303 282 18054500576244577366 3388396 114 18130784534825723337 376196 1 18058744614160759566 4403749 210 18192425492328515281 4938544 92 17836931475331498608 508180 173 17394175322536921433 5171179 24 17975127644010838837 563151 97 18340196514064920559 6371380 46 18341062899737369188 6695519 79 18052573059937466883 6697151 62 17902508186931617259 79837 15 18048889785619456298 9896288 288 17973446791475087426 9981440 41 18264497346031789515 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 674.51 15.21 7.91 1.85 20.21 12.36 -0.37 -23.99 1.73 -12.6 1.57 -0.13 -0.49 2.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1412.448 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 53 41 95 32 87 119 108 73 45 121 105 16 46 111 22 123 49 77 31 115 110 58 55 71 34 83 103 120 128 114 37 118 106 17 79 54 56 109 93 86 90 69 97 36 38 92 33 81 63 124 40 126 12 57 74 61 96 11 99 82 125 91 6 20 98 66 24 3 35 14 44 116 4 127 89 104 60 43 29 76 100 47 72 25 26 52 27 88 130 5 78 50 112 23 68 113 48 42 59 65 102 131 39 7 28 62 21 8 85 18 129 117 84 13 64 75 70 10 107 51 94 30 80 15 9 122 101 2 67 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 1.45 10 -0.66 11 -0.73 12 -0.99 13 -0.84 14 0.42 15 0.3 16 0.36 17 0.3 18 0.57 19 0.57 2 -0.34 20 -0.01 21 0.33 22 0.44 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 1.16 32 0.1 33 -0.15 34 -0.15 35 0.37 36 0.37 4 -0.34 44 0.37 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.36 54 0.36 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.65 7 -0.57 8 -0.57 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 11 donor 1 12 cation 1 12 donor 1 13 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 20 23 24 25 26 28 rings 6 27 29 30 32 33 34 rings 6 9 10 14 15 16 17 rings 36 1 1 0 0 0 0 0 1 2