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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 3.9129 -4.6988 -5.085 -5.5584 6.2031 -5.178 1.2163 2.7046 0.3211 0.9906 0.8527 2.9646 0.5996 1.9823 4.3298 -0.3811 4.8998 6.444 -1.7666 7.2548 5.3299 -2.738 7.6254 -4.1647 5.3768 8.0815 -6.4211 7.6826 6.5671 -6.3567 -4.9979 -7.6559 -7.5214 -8.8202 -8.7527 -5.243 3.3176 3.0399 -0.7098 0.4967 -0.0508 1.2215 1.628 -0.2009 1.4558 1.0178 2.1174 4.8977 -0.1487 -2.0492 6.8191 7.8936 -2.4723 8.5152 4.5151 8.8593 7.4605 8.5716 8.604 6.6317 -5.7096 -4.0082 -7.7416 -7.4773 -9.7896 -9.6715 0.807 -0.9182 3.8719 3.1011 0.0922 0.6468 -3.696 -3.2777 -2.5943 -5.0176 -3.9263 -1.8342 -1.2235 -0.9167 -1.4863 -0.3301 -0.345 1.3598 -0.5937 -0.5903 1.9023 0.3099 2.094 0.1008 3.143 -1.4381 0.2923 3.3457 3.8658 -0.5867 1.5527 0.7315 -1.0619 0.2602 -0.6221 2.9817 -3.9445 -3.4214 -2.9291 -2.5472 -5.3486 -4.9101 -5.8147 -4.2092 -4.7346 -3.0363 0.059 -2.2263 0.6488 -1.5456 -1.2432 0.1023 1.2748 1.7258 3.5498 -1.9746 -2.1792 -0.826 3.921 4.8396 1.3001 1.4715 1.4172 -1.7485 0.5861 -0.9752 0.6811 1.4078 -2.0212 0.0794 -0.5082 -0.4926 -0.1038 0.0307 0.5121 0.6522 -1.5865 -0.3373 -0.0604 -0.3849 -0.6483 -0.2609 -0.2655 0.0559 0.0472 -1.237 0.735 -0.1587 0.008 0.1433 1.3557 -0.2894 -0.0192 0.6305 1.2991 1.0548 -1.6078 -0.5175 1.6737 0.0966 1.1745 -1.1384 -0.5904 1.0671 0.3777 1.5961 0.5701 1.718 0.253 -1.692 -2.0158 -2.2019 -0.8436 -1.2048 -0.6752 0.4753 -2.0029 -1.7961 -0.5833 -0.4913 1.8746 -0.842 0.2251 0.4746 0.597 1.7768 -2.4027 -2.0647 -1.3541 2.5129 -0.2712 1.636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036E4E2600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 120.4536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.936 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260265278410149339 10369192 42 18336260227882272941 10625338 131 18410568453545369584 10835480 77 18190739739866769389 11062273 19 17908425745553903734 11181472 205 17773042943729499417 11456790 92 18335692803464407898 12013929 29 17912084941604639825 12522641 24 18113893815798364818 12925494 130 18127409180298919472 13811026 1 18334011696533795053 14068700 686 18336263419111772981 14118638 360 18262519183438440751 14565420 104 18334855022226742722 150020 25 18408325467183390511 15183329 4 15195295252150695120 15289351 153 18337947888505892648 15890870 6 18340206388437515328 16758388 162 18334850585994992010 19301679 30 10737271451668057362 19302320 297 18262794203196246688 19315958 150 18341333405452689960 21033648 29 18262797492939858170 21521721 280 18343306984766891611 23522609 53 17059794221504179539 23569914 2 17391307950245481997 23729417 116 16761719689979534294 34797466 226 17988648467088254031 437795 51 18341613732654339241 4403749 210 18265618865019814003 5109719 28 18411985766898414313 6695519 79 18266484107724898211 6697151 62 17469293978015849567 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 726.86 29.2 5.19 1.34 16.55 1.46 -0.11 -21.48 3.67 -6.46 -0.18 1.35 -0.46 5.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1556.797 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 21 10 7 16 20 5 6 18 9 17 8 11 4 2 12 19 14 3 15 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.2 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 0.2 18 0.1 19 -0.15 2 -0.08 20 0.37 21 0.1 22 -0.11 23 -0.15 24 0.33 25 -0.15 27 0.33 28 -0.15 29 -0.15 3 -0.9 30 0.04 31 0.41 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.91 4 -0.9 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.18 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 8 0.14 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 36 anion 3 7 10 11 hydrophobe 5 1 5 17 18 21 rings 5 2 6 24 27 30 rings 6 18 21 23 25 28 29 rings 6 27 30 32 33 34 35 rings 6 7 8 9 12 13 14 rings 36 0 0 0 3 3 0 0 1 1