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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 -2.2515 -3.2673 6.1368 0.8231 -1.4086 1.5348 -5.7923 0.6159 0.4605 1.4649 2.1505 -0.6655 1.3604 1.7965 2.5254 1.2136 0.6779 -0.7466 2.661 2.7485 -0.8762 -2.6988 3.7791 1.2101 3.9014 -3.413 4.9374 4.9974 -4.758 -4.8782 6.1363 -6.1412 -7.0046 -7.2299 -0.5491 1.1521 2.5508 1.257 2.687 -0.4205 -1.2886 2.7164 1.3634 2.5045 3.3 1.1071 0.3121 -1.2367 -0.4038 -0.4249 3.7615 1.5841 0.133 1.6833 3.8948 -3.5465 -2.8204 5.7953 -2.314 -4.0229 6.0169 5.3967 7.12 -6.2768 -7.8204 -8.2234 -2.2931 1.047 -2.4934 3.1524 -0.2549 -2.4452 -0.9273 1.1025 1.9643 2.2873 5.1873 0.8998 -0.242 3.9784 6.4554 6.3593 -1.4179 -1.5878 -0.5438 -1.9427 -2.1763 -0.048 0.1966 -3.8556 -2.6253 -1.2554 -0.4744 -1.8645 -0.873 -0.4896 -3.919 -0.1392 -0.5796 -0.1823 2.0011 1.7144 2.1766 2.5904 4.9519 0.6801 1.8004 3.4363 4.2955 6.475 7.0701 6.9082 6.315 -2.2617 -1.5388 -3.1697 1.2806 -4.2472 -4.0076 -4.3722 -3.7073 -2.0087 -1.6988 0.1053 -2.6659 -0.4565 -4.2987 -4.3389 -4.2502 0.1676 -0.6299 0.0867 2.7429 0.4243 -1.3015 0.166 0.9434 0.3423 0.2234 0.6506 -0.6297 1.1756 0.2801 1.4878 0.4175 -0.5239 -0.4292 0.2931 0.6209 1.029 -0.059 -0.0785 2.433 0.4429 -0.4971 0.4039 -0.4856 -0.1122 -0.9076 -0.8968 -0.6454 -1.9715 -1.2676 -2.4356 -0.2636 -1.5717 -1.0529 -1.4451 1.0965 2.2087 1.1915 2.5333 1.4857 -0.7767 -1.4822 -1.5118 0.0131 1.2208 -0.3056 0.3241 3.188 2.5054 -0.5299 1.353 0.3247 -0.435 -0.464 0.668 -0.9199 -1.24 3.6387 -2.6379 -0.2471 -1.9579 -1.6164 -3.4683 0.4499 -1.9116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BF300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.4258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.081 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17899944241668953101 10675989 125 18267303312380356713 10693767 8 18200867396672689390 10930396 42 18196062574931679114 11115154 58 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17977933606828681138 24771293 8 18272646857877313400 24771750 20 17975987779841870540 283562 15 18118975689716628538 376196 1 17757821608558309297 4015057 19 18335995223973117682 4017518 198 17912925278422010540 4353968 344 17981047419527795094 4403749 210 9582643491676203071 4616759 239 11172208638144104366 46194498 28 18336252540276000029 508180 173 18187923929074539409 6004065 56 18411415154939458468 6691757 9 8933571975786984438 6698420 124 11025812985516046726 70251023 43 18200029517826324686 9981440 41 17617654801245001169 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.17 13.87 7.28 1.75 20.11 16.61 -0.3 -11.1 10.63 -13.61 0.12 1.81 -1.11 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1446.235 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 361.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 32 13 12 20 57 41 52 16 37 22 30 55 36 14 49 53 27 35 48 19 39 25 29 58 46 8 11 31 33 18 21 5 34 23 45 59 47 40 7 56 51 15 28 10 50 4 38 17 3 42 2 43 54 44 26 9 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.68 10 0.21 11 -0.19 12 0.3 13 -0.16 14 0.37 15 -0.2 16 -0.2 17 -0.33 18 0.48 2 -0.57 20 -0.15 21 0.28 22 0.57 23 -0.15 24 0.26 25 -0.15 26 0.2 27 -0.15 28 0.08 29 0.17 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 0.16 34 -0.15 39 0.1 4 -0.69 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.66 51 0.15 55 0.15 58 0.15 59 0.4 6 0.05 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 13 17 19 20 rings 6 19 20 23 25 27 28 rings 6 5 8 12 13 17 18 rings 6 7 29 30 32 33 34 rings 34 1 1 0 0 0 0 0 1 3