2201959 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 8 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 15 15 16 16 17 18 18 19 19 19 20 20 21 22 9 11 21 22 14 7 9 11 11 14 25 10 13 9 14 15 12 23 16 19 17 24 18 26 17 27 28 20 21 29 30 31 22 32 33 34 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 8 9 14 15 26 18 2 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 -0.4932 -1.5522 5.6032 2.8369 -1.1228 0.6038 -2.5346 1.2269 -0.2021 -2.9544 -0.7645 -4.3134 -3.4478 1.6601 2.1702 -5.2394 -4.8067 3.6205 -4.7763 4.4834 4.2901 5.7123 -2.2836 -3.1673 0.8588 1.8904 -6.3007 -5.5265 -4.0729 -4.8665 -5.7494 4.2802 4.0364 6.7087 1.667 -2.7843 0.6242 -1.613 -0.5283 -2.1543 -0.2022 0.1277 0.5214 1.0675 -1.8801 1.3802 -1.1649 -1.2709 1.0792 0.4203 -0.8521 0.8567 2.7409 0.6245 0.8564 0.4841 1.8171 -2.1384 -3.1267 2.1207 0.6516 -1.5925 3.5081 2.8026 2.9783 0.56 0.9913 0.292 0.6054 -0.5075 -0.8103 -0.1262 0.0366 -0.1791 0.0734 0.1244 0.2617 -0.2995 -0.2132 -0.2637 0.4816 -0.0652 0.1889 0.1447 0.5173 0.0896 -0.6627 1.1385 -1.0718 0.537 -0.7061 0.8676 -0.3301 0.3315 0.1797 0.8543 -0.3215 -1.7518 -0.2195 2.1978 -2.1134 0.9076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021996700000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.8352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336821017915758360 11552529 35 16662625503886337666 11646440 116 17988371450155676137 12107183 9 17391334226712388953 12236239 1 17967531294568867328 12390115 104 18271257027776778305 12403259 118 18186515531455707916 12403259 415 18271522086903343080 12403814 3 17749101214529248335 12596602 18 16370729261721082089 12788726 201 17845938416096729720 12969540 114 17418085520762175925 13140716 1 18125437763796362072 13785724 45 17685202882029417826 14341114 328 17313101960219747720 14790565 3 18411704248756051361 15042514 8 18121785190970818083 15099037 51 18342741844553975376 15196674 1 18410573946765972219 1601671 61 18335420153754375204 17138139 8 12679163995378778796 17980427 23 17676496046974519341 19784866 170 18334577927746745763 19784866 9 18334008380924122210 200 152 15051740793572145352 20602899 9 15554450725158237975 20645477 56 18341332270631173403 21033648 29 18272076215067863129 21267235 1 18338807813271694099 21279426 13 18270123401038874694 21421861 104 17605260797402983330 21709351 56 18408880767431202245 22182313 1 18270139962216977335 23227448 37 18270116958187030037 23402539 116 18272927249820398188 23559900 14 18052814750157164955 23569914 152 16406482879848275741 2916195 48 18201711903459744776 293599 30 18413389821751122361 3004659 81 18335424544033462238 335352 9 18413107277865502100 34934 24 18341889706073641346 350125 39 18411421743852008641 3545911 37 18412266133852696505 3759504 43 18186523236621801387 495365 180 17203601615027734378 5104073 3 18262242093364714859 5385378 56 18270409286873509091 542803 24 17821730550403165008 59755656 215 18342462500577350254 59755656 520 17458344169484777626 7226269 152 18131348626891506320 9981440 41 18333453123494946979 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.31 12.57 2.3 0.83 4.37 0.53 -0.01 -5.66 -0.09 -2.15 0.42 0.5 -0.13 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 929.562 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 222.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 1 9 8 7 3 5 10 2 11 6 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 -0.15 11 0.69 12 -0.14 13 -0.15 14 0.62 15 -0.1 16 -0.15 17 -0.15 18 -0.05 19 0.14 2 -0.57 20 -0.15 21 -0.01 22 -0.01 23 0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 3 -0.28 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 20 21 22 rings 6 5 6 8 9 11 14 rings 6 7 10 12 13 16 17 rings 22 0 0 0 1 1 0 0 1 3