10017962 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 8 8 8 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 2 3 4 4 4 5 5 5 6 7 7 7 8 8 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 9 10 11 6 15 24 6 9 11 10 8 9 12 10 13 14 16 25 17 26 18 27 28 19 20 17 29 30 31 32 33 21 34 22 35 23 36 23 37 38 2 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 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 2.199 0.3991 -1.1882 -1.3765 0.37 -0.1057 2.673 2.2 1.7817 0.803 -0.5321 4.0041 3.0579 -0.5821 -2.4698 4.8559 4.3832 -1.5173 -3.7085 -2.3446 -4.8007 -3.4367 -4.6647 -1.4531 4.396 2.714 -0.9187 0.4291 5.8877 5.0465 -2.5412 -1.5269 -1.2019 -3.8303 -1.4036 -5.757 -3.3313 -5.515 2.2914 -2.2185 2.4085 -0.2225 1.1315 0.0028 0.0971 -1.0769 1.2545 -1.177 2.2894 0.1804 -2.1742 3.2732 -0.7345 -0.9138 -2.0899 4.4377 -0.9 -1.0892 -1.4104 -1.5995 -1.7601 -0.2892 1.0871 -3.1033 2.7458 3.656 -0.8483 -2.9419 4.0878 5.1285 4.9927 -0.6308 -0.9787 -1.5351 -1.872 -2.1574 -0.9304 1.276 -1.1624 1.0518 0.0346 0.5945 -0.2633 0.3129 -0.4261 0.7665 -0.1321 -0.6916 0.4634 1.0185 0.3491 -0.541 0.036 0.7424 0.9839 -1.0011 0.2822 -1.7029 -1.0611 2.0624 -1.1447 0.9102 1.9174 1.1943 -0.8736 0.1534 0.574 1.5912 -0.1474 2.0305 -1.5338 0.7817 -2.7489 -1.6076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0098DCAA00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.7676 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16673067695192027313 104564 63 18338517430701408633 11578080 2 17916848180304344809 12236239 1 18131077069089298731 12403260 363 18334857178711320394 12553582 1 18412538825373782687 12788726 201 18411421674483633514 13004483 165 18342449335679459887 13009979 54 17703517713363610595 13134695 92 18268994365859004149 13149001 5 17973167506493678363 13540713 5 18044384833873186426 13583140 156 15194722295023921610 13911987 19 17969801833013830286 14178342 30 18192984933989241360 16945 1 18188786036510941122 17349148 13 18040432166659366106 17357779 13 18186798084526881638 17980427 26 17625810944367283069 1813 80 18130516304894195823 200 152 18408040706372413342 20626108 58 17702938283346277327 20775438 99 17403143372975563807 21041028 32 18410303505829244593 21641784 216 18041859345384011828 22112679 90 18201174203581977489 221357 26 18261100903464241727 2255824 54 17910954974220485325 23402539 116 18336548231404711754 23419403 2 17034938751181741152 23559900 14 18189340246374823892 23598288 3 18197212538358716039 25147074 1 18042976367994125962 2748010 2 17037547024606449345 283562 15 18335422331328739650 46194498 28 17459465748675314391 463206 1 18338796843941544742 474 4 17622716944584998865 5104073 3 18192425265802395226 6438718 38 18125733296021541473 70251023 43 18411700980454685770 7164475 11 18339362959680741910 7471813 234 18413385462343570700 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 450.74 8.59 3.92 1.22 0.01 5.39 0.15 -7.65 1.85 1.51 -0.53 0.74 -0.19 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 990.152 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 241.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 40 21 3 33 5 34 31 39 35 29 20 15 28 14 9 10 12 22 7 26 4 38 23 37 13 24 11 17 25 36 1 6 16 8 32 27 30 19 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.47 11 0.49 12 -0.15 13 -0.15 14 0.06 15 0.1 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.4 25 0.15 26 0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.6 5 0.03 6 0.11 7 0.09 8 0.09 9 0.47 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 15 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings 6 7 8 12 13 16 17 rings 23 0 0 0 0 0 0 0 1 7