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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 3.907 -4.7023 -4.9641 -5.5258 6.1954 -5.186 1.2116 2.6998 0.3169 0.8453 0.9881 2.9583 0.5935 1.9755 4.3228 -0.3881 4.8928 6.4366 -1.7729 7.2461 5.3234 -2.7451 7.6175 -4.1711 5.3709 8.0751 -6.428 7.6751 6.5605 -6.361 -5.0084 -7.6639 -7.5244 -8.8268 -8.7568 -5.1876 3.3121 3.0372 -0.7141 0.4944 -0.2083 1.4481 1.0088 -0.0533 1.2208 1.6251 2.1091 4.89 -0.157 -2.054 6.8094 7.8835 -2.4813 8.5066 4.5098 8.8522 7.4555 8.5663 8.5962 6.6255 -5.7431 -4.0279 -7.7513 -7.4783 -9.7971 -9.6746 -5.0979 0.7955 -0.9421 3.8694 3.3387 0.0943 0.6418 -3.7009 -3.2831 -2.606 -3.9163 -5.0303 -1.8357 -1.2293 -0.9184 -1.4839 -0.3345 -0.3462 1.3562 -0.6021 -0.5801 1.8911 0.303 2.0916 0.09 3.1254 -1.4371 0.2818 3.3369 3.8495 -0.6081 1.5591 0.7253 -1.0902 0.2471 -0.6461 2.9937 -3.9431 -3.4371 -2.9401 -2.5698 -4.1988 -4.7198 -3.02 -5.3609 -4.9335 -5.8228 0.062 -2.2178 0.6487 -1.5583 -1.2255 0.1185 1.2722 1.7289 3.5263 -1.9674 -2.1838 -0.8325 3.9131 4.8183 1.3288 1.4458 1.4222 -1.7853 0.5767 -1.0042 4.7987 0.6937 1.4187 -2.1613 -0.0247 -0.507 -0.4647 -0.132 0.004 0.4967 -1.6163 0.611 -0.3497 -0.0622 -0.3861 -0.6597 -0.2518 -0.2663 0.0695 0.0562 -1.2446 0.7562 -0.1387 0.0269 0.1637 1.3894 -0.3072 0.0074 0.662 1.338 1.0723 -1.571 -0.4842 1.6884 0.1273 1.196 -1.1498 -0.625 1.0383 0.3609 1.5809 -1.7227 -2.0549 -2.2229 0.5274 1.6774 0.2025 -0.8352 -1.2247 -0.6566 0.4755 -2.0164 -1.7979 -0.555 -0.4778 1.914 -0.8667 0.2008 0.462 0.6327 1.8255 -2.3512 -2.0413 -1.3113 2.5205 -0.2349 1.6557 -1.8771 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036E4E2700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.1011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.94 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260265278378520323 10369192 42 18336260227877004685 10625338 131 18410568453550644336 11062273 19 17908707224767585430 11181472 205 17701266824668282145 11456790 92 18335692799174799786 12013929 29 17912648995433176209 12144603 126 17703799090230826619 12522641 24 18114175290775094962 12925494 130 18127690655270316424 13811026 1 18334011696528526805 14068700 686 18336263423412008517 14118638 360 18261956233463933431 14565420 104 18335417972169627522 150020 25 18408325467183435959 15183329 4 14908191871101348528 15289351 153 18337666413518600010 15890870 6 18340487863419494256 16758388 162 18334850590289926834 19301679 30 10737552926634212026 19302320 297 18262794203201521448 19315958 150 18341333405447408728 21033648 29 18263078967916594842 21521721 280 18343306984766898115 23522609 53 16987737726977918363 23569914 2 17391307950234938981 23729417 116 16761719689990070806 34797466 226 17988929942054421687 437795 51 18341895207615225651 4403749 210 18265337390016716619 5109719 28 18411985771198649873 6695519 79 18266764483205824819 6697151 62 17469295077490567063 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 726.86 29.14 5.23 1.36 16.58 1.36 -0.13 -21.26 3.96 -6.25 -0.28 1.37 -0.52 5.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1554.41 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 405.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 13 22 19 7 9 18 4 21 2 20 24 10 15 6 14 12 8 5 23 11 17 16 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 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 -0.65 30 0.04 31 0.57 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.66 4 -0.57 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 67 0.5 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