17019827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 12 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 19 10 11 13 10 13 15 11 13 16 9 14 27 9 10 11 12 17 18 19 20 28 29 30 31 32 33 21 34 22 35 24 25 36 23 37 23 38 39 26 40 26 41 42 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -2.9916 1.6302 1.0987 5.3378 3.4938 3.2295 -0.9336 1.2809 -0.0479 2.1215 1.8328 -0.6157 4.1122 -2.2648 4.3736 3.8603 -0.984 -0.7829 -3.3078 -2.5387 -1.5196 -1.3187 -1.6871 -4.6248 -3.8556 -4.8986 -0.5798 4.8999 3.8257 5.1158 4.4432 3.1336 4.5459 -0.8427 -0.5018 -1.739 -1.8019 -1.449 -2.1031 -5.4509 -4.0686 -5.9238 -1.6067 2.0824 -2.6144 -0.7304 0.6891 -1.6848 -1.1354 -0.2579 -0.1028 0.9547 -1.6329 1.2622 -0.5825 -1.1967 1.8428 -3.0024 1.8503 1.9621 -1.3992 -1.0507 3.1382 3.2498 3.8379 -1.4558 -1.1072 -1.31 -2.0004 2.0117 2.748 1.6282 -3.1309 -3.8142 -3.0485 1.3316 1.5166 -0.9161 3.5981 3.7946 4.8411 -1.6134 -0.9989 -1.3554 2.6538 -0.0484 0.19 -0.2044 -0.171 -0.0142 0.3128 0.0719 0.1758 -0.0549 0.0897 0.1598 -0.1387 -0.1102 -0.3426 0.009 -1.0502 1.3548 0.7936 -1.4701 -1.0651 1.3399 0.1299 0.3375 -1.9263 -1.0224 0.7054 0.6022 -0.616 -1.1179 -0.9089 0.089 0.8613 -1.9946 2.3061 -2.1938 -2.0076 2.2703 0.1181 1.0263 -2.9858 -1.378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0103B3B300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.5198 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16603537908609311585 104564 63 18412824655853143173 1100329 8 17397538710782990282 11045515 52 18410287051941200999 11578080 2 17488157384226857593 12236239 1 17703515497149981683 12422481 6 17911829910909200465 12553582 1 18341893047278603286 12788726 201 18263350426554636075 13004483 165 18341324522789869755 13134695 92 18127408071891550973 13140716 1 18050285070823569114 13149001 5 16978734731926350359 13544653 18 18339082691363111421 13911987 19 18045794643454674844 14178342 30 18195232331434879602 14251757 17 17531516668259924759 14790565 3 17977398452886422772 14840074 17 18129392642512275286 17357779 13 18409440410396565581 17492 89 18340202969385331646 1813 80 18200329825954404245 200 152 18341890805321434182 21033650 10 14635422703148380446 21236236 1 18338798906221548710 21641784 216 18261689124599415044 221357 26 18336528509431444655 23175994 123 18261394515923305535 23526113 38 17969496186119264507 23558518 356 18189059694008850104 23559900 14 18267571430324332704 25147074 1 18263085423157423662 266924 87 18408881845584024836 283562 15 18410009918664944618 3027735 51 18338796693844282899 3380486 145 18045513159788127467 350125 39 18411424990652274488 352729 6 17841431427729397976 46194498 28 17460869846693713775 463206 1 18268983370379002646 5104073 3 18267015060825604498 5171179 24 17916289701528215129 57527295 17 18116968080342689999 70251023 43 18341607084172351315 7164475 11 18340765953623852284 81228 2 18334570197053942297 9709674 26 18336548205571591478 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 508.46 8.85 4.05 1.53 4.54 3.26 0.52 -5.88 -1.51 -0.24 0.48 -2.38 -0.28 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1099.045 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 284.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 3 2 7 6 8 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.11 10 0.62 11 0.62 12 0.03 13 0.69 14 0.1 15 0.3 16 0.3 17 -0.15 18 -0.15 19 0.11 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.4 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.42 6 -0.42 7 -0.6 8 0.03 9 0.07 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 6 12 17 18 21 22 23 rings 6 14 19 20 24 25 26 rings 6 5 6 8 10 11 13 rings 26 0 0 0 0 0 0 0 1 3