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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 -0.1984 -2.7244 -0.4975 -2.573 0.6939 -4.0184 2.3979 -5.113 -4.0297 -2.9995 -1.6675 0.8303 -0.4435 -1.9269 -2.9264 2.0895 0.5295 -0.6145 -2.6464 2.5768 -3.442 1.1134 -3.3025 2.1483 3.2126 3.5221 -3.5892 -5.1592 2.7275 -3.9103 3.3242 4.1249 4.0626 3.6715 4.3482 5.1488 5.2605 -1.3901 1.0132 -0.6639 -2.653 1.8324 0.0228 -2.9724 3.8511 -2.9395 -3.0885 -4.4492 -4.873 -5.6757 -5.927 -3.0709 2.6205 4.0558 0.0182 4.7934 4.1075 4.4349 5.8565 -2.0072 -3.2939 6.0571 2.9057 -2.2326 -0.9665 0.1725 1.9221 2.4801 -0.3188 4.1372 2.2297 -2.2909 3.1584 -1.4475 -0.8275 -1.1161 -0.381 -1.6686 -0.5921 0.296 0.0294 0.8527 0.8511 -0.3535 1.5029 0.8963 1.8365 -1.5406 1.181 -3.5404 -2.5285 3.1164 2.1465 -2.7989 -1.1465 2.4599 3.4247 -3.6634 -2.0108 -3.2693 -2.3876 -1.7263 -0.2585 -2.295 -0.8536 -2.9971 -0.2675 0.4286 -3.3867 -4.2048 -4.0883 -3.068 -1.6027 -3.1275 2.67 -3.1191 -0.1831 2.1299 2.6975 4.4184 -4.6433 -1.7062 3.0441 4.0711 -3.9426 4.9343 1.5786 -2.3161 -3.1788 -1.6462 -1.9443 2.3161 -0.8213 1.1181 -0.0564 1.0719 -0.1929 -0.1093 0.7175 -1.2838 0.6731 0.7809 -1.0496 -1.9643 -0.7681 0.8564 1.2278 -1.06 0.4103 -0.0576 0.3561 1.8498 -0.672 0.8392 0.0287 0.8999 0.9473 -0.6227 1.9288 1.0119 0.5599 -1.0102 -0.4189 -0.6847 -0.7182 1.3645 1.5334 1.8176 1.02 -2.9455 2.5634 -1.5372 0.0422 -1.0776 1.7496 1.1102 0.3336 -1.2773 1.7107 -1.1185 -2.5455 2.6957 1.0772 1.02 -1.7757 0.8885 1.4034 -0.7214 -0.5928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DD8BA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 124.6382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 86.422 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18202008763594598993 10928967 22 17749944471160419034 11421498 54 17411878958292088710 11763715 3 18192733321862156375 12107698 1 18128534869304166313 12156800 1 17335653833217721532 12160290 23 16083310191784786781 12363563 72 15503201427509880965 12553582 1 18121204391027397186 12633046 712 18338232653016576550 12633257 1 18270125595645986307 12892183 10 18342173431322967369 13140716 1 18412540977151897881 13224815 77 17604141622781812326 13533116 47 18338521957824311739 13583140 156 17774149231639125840 14950920 106 18129957727513030771 14955137 171 18194978343711013542 15444296 121 17984154660207806040 15911013 46 18334015020701962731 17492 89 18411982498397199043 17974551 9 18201429242834683640 18393751 57 17549247581716847352 20691752 17 17313101960351603442 21033648 29 17823125727870307197 22149856 69 17902257799223959083 22182313 1 17896019074760988398 23559900 14 18409442583396803075 3117164 225 18341615867348225713 392239 28 17978791538882462713 460360 51 17749934614309882124 5081480 168 18341333297603299564 57527585 103 17096376218573794131 6086070 43 18266448824620567359 6287921 2 18336265764142550842 6371380 46 18048871897217616941 9658208 31 17316731345155521893 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 704.53 10.6 4.86 2.02 0.84 0.8 0.74 -4.41 -3.33 -3.53 -0.65 0.64 0.54 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1569.359 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 5 3 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.68 10 -0.8 12 0.14 13 0.28 14 0.48 15 0.33 16 0.29 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 25 -0.14 26 -0.15 27 0.27 28 0.27 29 0.08 3 -0.57 30 0.62 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.53 43 0.4 44 0.4 45 0.15 5 -0.53 52 0.45 53 0.15 54 0.15 55 0.45 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.37 61 0.37 62 0.15 63 0.45 7 -0.53 8 -0.57 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 23 rings 6 12 16 17 20 22 24 rings 6 20 24 26 29 33 34 rings 6 25 31 32 35 36 37 rings 37 6 5 1 0 0 0 0 1 420