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0.3168 1.1716 0.0646 -0.1362 0.7184 -0.2286 -0.3375 -0.1682 -0.2828 -0.2309 -0.0659 -0.2878 -1.2231 1.1865 -0.1781 -1.128 1.2818 0.1246 -1.5686 -1.89 1.4227 0.5481 -2.248 -2.7071 -0.8486 -0.4491 1.8722 0.5159 -0.383 1.0832 0.1651 1.6856 -0.6388 0.9275 -0.854 -1.083 0.6766 -0.2834 -0.1385 -0.2929 -2.2047 2.0957 -2.029 2.257 0.1988 1.9339 1.1702 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406005900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 116.5058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12463567370289784175 10162869 55 18202561778634875007 106641 1 14836118853999546515 10666366 153 17821726126755434527 10674148 151 14779269717370408911 11409948 35 16950835895608410347 11456790 92 18059309703313551361 11638347 137 15985108475097995278 12089408 11 18060703918976406121 12522641 24 17775281704054298200 12592606 108 18411140220781714970 13673619 4 18041001718230631588 13692115 27 18266744585429112036 14040221 8 17458631068878011181 14117953 113 18341058445508948614 14400156 96 17559942377081340336 15131766 46 17975980083007846965 15347591 1 18191873537897020883 15554971 5 17989495126129386745 16664035 7 18060137613467578912 16992787 43 9007057968093207751 18335252 98 10879994657833049867 19841028 212 18337110158781273338 21792934 111 18413384341209673624 21792938 131 17096073711326552864 21792961 116 18334016100114704331 21895431 317 18341046311709671143 249057 3 18409731767856264538 335352 9 18408890628728880558 4353968 344 18342173324988340109 437795 160 16773791498759871635 439807 62 17603307034181739802 4516262 110 18193000546222645556 45377200 153 15285940112184603601 474113 269 18411981338665792939 5104073 3 18199764676924869722 58083652 198 18334587849237855376 6081469 158 18040435490679067349 9663363 56 18260264141082878098 9962374 69 18342453755565122798 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621.9 37.4 2.88 1.26 58.5 2.94 0.11 -24.22 5.92 -9.21 0.22 0.85 -0.18 -1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1331.37 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 39 2 13 17 35 12 14 21 33 18 56 54 45 43 42 59 11 25 16 41 46 9 48 30 52 47 27 49 53 34 58 7 38 32 24 44 60 10 3 6 4 15 55 19 36 37 51 29 8 23 28 5 26 57 40 50 22 20 31 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.36 12 0.27 13 0.28 14 0.08 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.41 22 0.51 23 -0.15 24 0.09 25 -0.14 26 0.16 27 -0.15 28 -0.15 29 0.54 3 -0.81 30 -0.15 31 -0.15 32 -0.15 4 -0.6 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.87 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.37 61 0.37 7 -0.8 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 1 7 donor 3 4 6 21 cation 5 3 8 9 10 11 rings 6 14 15 16 17 18 19 rings 6 25 27 28 30 31 32 rings 6 6 20 21 23 24 26 rings 32 0 0 0 0 0 0 0 1 21