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-2.8579 -2.4179 2.9974 1.6814 0.0586 1.7028 0.3549 -0.0054 -2.7922 -2.1104 -0.0322 -1.3496 -1.68 2.6226 1.9579 0.9452 -2.0762 -1.0584 -1.5807 2.8523 1.6616 2.1123 2.1587 1.3397 -0.0105 -1.5649 -0.6777 1.6016 1.8766 -0.6979 0.5465 -0.5155 -1.5338 -0.2134 0.1066 -2.8388 -2.2811 0.7575 -0.654 -0.1171 -0.2612 0.8088 -1.5488 1.7237 2.8396 -0.0434 1.6367 -0.3339 1.4488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C4A3A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 206.0619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 116.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18408881832868064184 10533779 1 18337665335076653381 11497681 19 9150904880027819092 117089 54 10159690292546824685 12013929 27 9511192871861185568 12124843 1 14189304715994715308 12522641 68 18272368672408299495 131258 43 10303799995470026210 13782708 43 9222938241280215567 13947947 140 8502654801037531865 14394314 77 18411136948602308400 14705955 166 16588021273620360525 15131766 46 18339913853223717582 15274700 208 17703212006461335696 15289351 153 18265614291073951674 15361156 5 13686304573658726939 15439362 3 18343023268746297622 15510800 12 8286199452724410832 16991971 28 8862941671978872144 19302320 297 18041288737636231188 19304144 158 18410862049278316315 2026 5 8790892882661422144 21033648 29 17749401325506745231 21133410 32 15984250980234469455 21223535 225 18272649077905750916 21756936 100 18341614866479077046 21792938 703 8862948282593086012 23516275 100 18265329512915203717 23559900 14 17759817944830518963 25269216 80 15626218001899526829 2747138 104 10809340079402843398 3918712 181 18272368690278686792 393628 179 18413386527396038793 397638 26 18409168827083277200 4112364 45 18115019680591042603 4173938 306 18202003227076195512 4330586 98 12391503235670876392 44426699 153 10953756503732119806 44802255 64 17846500352770555487 4516262 110 18343863299359740086 5028188 123 8069762814760999498 54039377 194 11314308343568728984 57527293 21 14852470837861651143 6201460 15 10956607584243403473 9896288 288 18190467245198430034 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 923.26 28.86 5.23 2.19 58.06 0.51 0.13 44.29 5.69 -2.61 -0.65 -1.16 -0.38 3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1944.01 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 510.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 16 15 5 13 14 19 12 6 11 21 10 22 17 18 7 3 23 2 8 24 9 20 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.43 10 -0.68 100 0.4 102 0.4 105 0.4 106 0.4 11 -0.68 14 0.06 15 0.14 2 -0.57 20 -0.28 21 0.14 26 0.49 28 0.28 3 -0.65 32 -0.14 35 0.06 4 -0.57 41 0.66 42 0.66 43 0.34 44 0.28 45 0.28 46 0.28 47 0.28 48 0.28 5 -0.57 6 -0.68 7 -0.68 74 0.15 8 -0.68 9 -0.68 93 0.5 96 0.4 98 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 23 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 18 36 37 hydrophobe 3 3 4 41 anion 6 12 13 14 16 17 19 rings 6 12 14 15 20 26 32 rings 6 13 16 18 24 28 29 rings 6 15 20 21 22 23 25 rings 6 21 22 33 34 35 38 rings 48 14 13 1 0 0 0 0 1 5