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62 -5.6856 1.6558 5.5526 -0.7194 -0.3437 3.9564 0.0281 -4.9345 1.532 0.1755 1.0396 2.7481 -1.0822 4.6921 2.2085 4.4569 3.5771 -2.4957 1.3953 6.0585 4.8227 4.1343 -3.4547 -2.8464 1.951 3.3162 -4.7645 -4.1562 -5.1152 -0.92 -2.3138 -3.3863 -2.5501 -4.6656 -3.8668 -0.3576 0.2472 1.2241 1.4094 2.7297 2.7733 -1.1337 -0.5812 4.1302 6.7445 5.9634 6.5398 5.4551 3.8417 5.267 5.1952 -3.1942 -2.1093 1.4007 3.7462 -0.2904 -4.4293 -6.1349 -3.2469 -1.7621 -5.5363 -4.1051 2.0954 -0.0287 -0.2468 -4.2633 2.0732 1.2817 -2.1813 -2.2386 1.2028 1.3767 2.4149 1.5047 3.2715 2.4585 -1.1034 0.0008 -1.1409 2.9528 -2.1997 2.5152 2.4675 -2.2848 2.6654 2.9455 -3.3338 -3.3765 2.3707 2.651 2.3633 -3.1781 -2.8507 -3.4388 -1.9569 -3.1025 -1.6868 0.4533 1.973 2.3331 3.3921 2.5241 0.835 3.9504 3.8512 3.3547 1.7368 2.4205 3.4773 1.6597 2.3727 3.4107 -2.3386 2.6674 3.1667 -4.2278 -4.2651 -1.3074 2.645 2.1335 -4.1374 -1.4892 -3.5327 -1.0019 -1.1718 -0.7532 -0.6583 0.6824 -0.4363 0.0983 -0.1136 -1.0083 0.0157 0.7608 -0.8327 0.8928 -0.0552 -0.339 -0.1061 -0.1594 0.1816 0.3537 0.173 0.333 -1.8566 0.7582 -0.6177 1.7038 0.7642 1.0555 -0.2389 2.0825 1.1112 0.1473 -0.2527 0.4086 -1.2914 -0.0038 -1.6275 1.0042 1.6802 -1.9088 -0.4963 1.2941 1.7613 -0.9179 0.7331 -0.0508 -0.0121 1.4203 0.1246 -2.2367 -2.3345 -2.1933 0.9864 -1.6727 2.4711 1.0189 1.5095 -0.5221 3.1336 1.4058 1.2265 -1.8701 0.4802 -2.4347 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036B06A900000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.2148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.92 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18191887814315299401 10190206 1 17974027321077817460 10675989 125 17904484352660012860 1100329 8 18194394486020598538 11513181 2 18202566172307629526 11578080 2 17630864110913955002 12156800 1 18198316598456891545 12788726 201 18268142231024453227 12978246 48 18051972524592563017 13140716 1 18338792312703113251 13560911 43 17971465450136383147 140371 6 18048603904274532660 14394314 77 18341899602385582769 14681490 219 18196929096556373191 14790565 3 18338517409263437005 15001296 14 18336260133566889947 15274700 147 16235364218955095164 15320467 1 18193273220535987815 15351339 4 18264469819971497787 15968369 153 17845353566521380939 16067690 210 15408627815710332833 16112460 7 18197778804031996019 17138139 8 17843371100097094101 20028762 73 17911790284940222519 20764821 26 18410289173280537971 21133410 90 17274818087202466539 338550 245 18335703793246455404 463206 1 18341047407194701017 469060 322 17749384897214361445 50150288 127 17774455961456534201 6036956 94 17540544943141740564 653340 110 18341607157027884152 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 675.48 12.62 6.46 1.34 1.5 2.78 -0.02 -5.67 1.13 -4.24 -1.05 -0.83 -0.56 -2.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1477.055 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 366.3 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 54 37 1 27 44 38 22 10 39 23 46 11 21 20 8 35 33 29 15 24 50 14 36 19 32 13 31 52 47 6 18 51 48 53 49 25 40 42 16 26 9 43 55 45 41 12 30 4 56 7 28 34 5 17 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.19 10 0.21 11 0.21 12 0.3 13 0.41 14 0.3 15 0.08 16 0.54 17 0.09 18 -0.14 19 0.12 2 -0.34 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 0.09 32 -0.15 33 -0.15 34 0.16 35 0.16 4 -0.57 5 -0.69 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.55 8 -0.62 9 0.26 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 acceptor 3 14 20 21 hydrophobe 4 5 9 10 11 rings 6 15 17 19 22 25 26 rings 6 18 23 24 27 28 29 rings 6 8 31 32 33 34 35 rings 7 2 6 9 12 15 16 17 rings 35 0 0 0 0 0 0 0 1 2