69816285 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 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 13 9 12 13 19 34 5 8 10 11 12 7 13 23 24 14 15 9 25 17 16 26 18 27 28 20 29 21 30 18 31 19 32 33 35 22 36 22 37 38 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 17 9 32 19 3 35 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 28 29 30 31 32 33 34 35 36 37 38 2.6839 -2.3188 1.5157 -4.4908 -4.6863 3.882 4.9578 -3.2041 -2.1696 -5.5911 -5.9702 -3.5692 2.653 4.972 5.9401 -6.8626 -0.8206 -7.0516 0.2739 5.9687 6.9367 6.951 4.2683 3.6257 -3.0263 -5.4671 -6.1354 -3.6502 4.2107 5.9389 -7.7059 -0.7025 -8.0419 1.5961 0.2124 5.9795 7.7014 7.7269 1.8846 1.0734 0.0734 -0.6289 0.55 0.213 -0.1339 -0.9352 -0.063 -1.4607 0.8753 1.3517 0.8368 -1.3922 0.8032 -1.1275 -0.3514 0.0378 0.4011 -1.7134 0.4822 -0.7763 0.9319 -0.6806 -1.8378 -2.3757 1.7812 2.2733 -2.1298 1.7875 -1.7787 -1.2608 0.2946 -0.7824 1.3158 -2.693 1.212 -1.0262 0.1438 -0.3582 1.0263 0.2005 -0.5482 1.4202 0.4251 0.6582 0.3553 0.4652 -1.0167 -0.7913 0.7848 -0.1768 0.1053 -0.0051 0.816 -0.7443 0.5726 -1.0983 -0.8162 -1.4181 2.1543 2.0021 1.2374 1.0405 -1.5953 -1.3613 0.0631 0.566 0.2061 1.4026 -1.1091 1.5694 -0.0076 -1.5673 -1.0656 -2.1357 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04294FDD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.4919 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 15123792894536753732 10638233 991 15791735208482529655 106641 1 13973957698343577218 10968037 39 17531242868843348763 11315181 36 18408605877441053401 11524674 6 17132113576508354511 11719270 70 11815901167125199804 12166972 35 17489586783502517360 12236239 1 16515678935945484393 125118 31 10809336724532809686 12516196 113 18413669123785942592 12616971 3 14836116684745682793 13533116 47 16988559122197950050 13668630 136 17846780714986310086 13685833 64 17703792514013475010 13914758 101 16702024137052211553 14528608 73 17385724695066203072 14933364 13 18260828211257723073 15183329 4 18334858286174384584 15348495 7 10159681504937930422 15352257 5 17989205970933778607 155225 6 10810788127928487718 15575132 122 15792003446776384767 1577012 14 17022896827130701841 17093844 174 10375875178421592135 18927931 339 18113898291312249579 21150785 3 17458065979761882750 21267235 1 18041281063151346683 21315759 40 16988560247495322413 21365058 113 18342458170454607745 21792934 111 11312057652221051387 220451 1 17603298242177456819 22061861 79 18202562869651071702 221357 26 18409445886696691424 2215653 11 18343301466171454018 22224240 67 10809343343203831617 2297311 6 18408040710989082089 2303208 19 18343864437251571947 23081809 10 16732974302204184481 23522609 53 17241337841186983652 23559900 14 18262231222475817265 28498 318 17560803212817108969 29717793 49 18413389843521539880 300161 21 11025795401270895161 3004659 81 18259701220371431392 335352 9 17967805060690925941 34797466 226 18336267920511681988 351380 3 16343703218907956194 4073 2 16226049993983213315 4340502 62 9943809989084438808 437815 12 18413108372597469801 445580 37 18040996203260807221 46194498 28 18408040732648853668 465052 167 17132119027090306156 559249 180 14045740431190096089 59755656 215 18409165493603333419 636775 8 17458917045656317819 6438161 24 18336821993300881546 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.92 23.4 1.47 1.17 5.5 0.1 0.06 4.8 8.14 0.26 0.2 0.94 0.04 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950.397 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 4 6 20 11 3 17 5 18 13 12 19 2 10 14 7 16 9 8 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 -0.15 11 -0.15 12 0.16 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.04 2 -0.62 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.54 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 6 0.2 7 -0.14 8 -0.15 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 2 4 5 8 9 12 rings 6 4 5 10 11 16 18 rings 6 7 14 15 20 21 22 rings 22 0 0 0 1 0 1 0 1 5