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-0.6939 0.8431 0.5871 0.1691 -0.7449 1.1863 1.2779 -0.9346 0.1336 -1.7664 0.4406 -2.1381 0.4335 -2.9511 -3.1421 -0.472 0.5771 0.243 0.906 -1.2482 -0.199 0.525 1.1881 -1.1116 0.9976 2.3132 1.772 -0.9946 0.5901 1.6865 0.0986 -1.0566 -1.5436 0.5678 1.929 -0.4809 -0.021 2.2673 1.4679 -1.6943 -2.3101 -3.7267 -4.0663 -0.5896 1.2854 -0.0916 1.0546 -1.9593 -0.0927 0.3839 1.5545 -1.7159 1.2184 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032DB1F700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.6593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18262799713480882344 10906281 52 17459477812906216725 11297750 10 17969491616110401140 11445158 3 18130217151642321159 11607047 141 18199766777828794571 11763715 3 17765179188795939070 12107183 9 17912093755140450889 12422481 6 17531794887673076277 12539765 74 18127140885849346644 13540713 4 17969482845560758541 14068700 675 17987239919473154131 15324884 4 17824006577879922474 15420108 30 18122050177382826698 15684973 49 17617389810357553676 15775530 1 17825365423975210500 15840311 113 18409452450166355753 15911013 46 18335708183046404259 17980427 26 17558241462119702264 1813 80 18116157671231788655 19319366 153 17987793154495388376 1979834 28 18114184198051683389 21033648 29 17907573980054931096 22182313 1 17604412034339513317 2260408 40 18260550043785794805 23559900 14 18410293597324330051 27425 322 17912925273198447092 4017518 198 18124042488748090540 4149490 64 18336266829959625115 437815 12 18193841440504114679 5080951 261 17255078735264491232 5171179 24 18262794056417505629 5309563 4 18197216941481331910 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 668.04 13.32 6.21 2.06 27.55 2.11 -1.65 2.56 3.73 -15.24 -0.71 0.2 -1.19 2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1457.729 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 357.5 Conformer RMSD 7 2011.06.29 1 Diverse Conformer ID List 6 2012.02.08 1 25 20 23 9 12 11 10 16 27 13 18 19 30 21 15 28 4 6 22 29 5 17 26 24 7 14 3 2 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.57 10 0.27 11 0.36 12 0.31 13 0.57 14 0.12 15 0.57 16 0.14 17 0.09 18 0.28 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.48 46 0.36 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.7 60 0.15 61 0.15 62 0.15 7 0.3 8 0.3 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 5 cation 1 5 donor 1 6 acceptor 6 14 17 19 21 23 24 rings 6 20 25 26 29 30 33 rings 6 22 27 28 31 32 34 rings 6 3 5 7 8 9 10 rings 7 4 6 12 14 15 17 18 rings 34 1 1 0 0 0 0 0 1 2