3916522 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 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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 10 11 11 14 14 14 15 15 16 16 16 17 8 17 13 9 12 9 13 14 12 13 19 9 10 12 10 11 18 15 16 20 21 22 17 23 24 25 26 27 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 7 9 12 10 8 18 3 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 -2.5974 4.7032 -0.3628 1.4721 1.9587 2.8223 0.4542 -2.0311 0.6193 -0.7841 -2.7795 1.597 3.086 2.1991 -3.9109 -2.5111 -3.9349 -0.9323 3.637 2.7976 2.7377 1.2646 -4.6725 -3.3187 -2.4174 -1.5829 -4.6739 0.0378 -0.7939 -1.4763 2.9001 -1.1734 1.0428 0.743 0.4771 -0.7346 1.2546 0.0718 1.6803 -0.3207 -2.6206 -0.6575 0.3208 -0.7512 2.332 1.6508 -2.9273 -2.8601 -3.1878 -1.0945 -0.063 1.394 -0.1708 -1.2456 1.7445 -0.0954 0.0483 0.1523 -0.0177 0.0375 0.1048 0.2193 0.0432 0.1657 -0.818 0.1025 -0.023 -0.0802 -0.351 -2.2561 1.0231 0.202 0.0333 0.7834 -1.0024 -0.0701 -0.9846 -2.8882 -2.453 -2.5656 1.6379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003BC2EA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.3788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17748826332369677827 11471102 20 18410854394981683605 11543360 7 16009044886104846790 11582403 64 16384443564844164381 11615757 297 18342460360997769307 12032990 46 18338804420753776458 12236239 1 17632578266889869723 12553582 1 18341892948726444630 13140716 1 18268147754689986610 13862211 1 18411134706829755306 14251717 144 18412263956146047810 14252887 29 17917156009527060230 15219456 202 18187362164399690285 15309172 13 18342745113087586067 15375462 189 17989207036005994307 16945 1 18411980273608816584 17844478 74 18040156236268955157 1813 80 18059310768275639804 19049666 15 17823126844281416819 19422 9 17774446096011100445 19433438 38 17749385936290354766 200 152 18272928328257907947 20645477 70 18336256937926657413 21061003 4 18335147487871373353 21267235 1 18340779169317693934 21639500 275 18340479088109997468 22094290 60 16443348667250321765 22112679 90 17131831010361718129 221490 88 18264212585083349842 2255824 54 18341899653165216316 232386 152 16558742451472233693 2334 1 17907015432505420402 23402539 116 18271804563145094278 23419403 2 15368033884645645418 23493267 7 17168135702725363864 23526113 38 17895478033625472850 23557571 272 17240482485907240581 23559900 14 16877655773122561442 23598291 2 17846218898999285093 2748010 2 18123747561158400244 3286 77 18335709381283782889 34934 24 18124035628583207105 474 4 17414139532455220448 7364860 26 18270962465887069120 77492 1 17632863061718246017 81228 2 17474376981488816168 8809292 202 18114470057804998739 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.85 7.46 2.07 1.26 1.81 0.39 -0.34 -2.4 0.06 1.82 0.1 -1.72 0.04 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 696.574 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 194.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.08 10 -0.11 11 -0.18 12 0.62 13 0.5 14 0.3 15 -0.15 16 0.18 17 -0.11 18 0.15 19 0.37 2 -0.38 23 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 -0.01 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 8 11 15 17 rings 6 5 6 7 9 12 13 rings 17 0 0 0 1 0 1 0 1 3