54729359 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 16 9 9 8 8 7 7 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 11 11 12 14 15 16 16 16 17 17 17 18 19 20 21 13 14 18 18 19 33 20 12 13 10 20 30 10 11 13 12 16 17 22 14 15 18 15 19 23 24 25 26 27 28 29 31 21 21 32 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 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 -0.2131 -0.3603 -0.3592 -3.1718 -4.4832 2.185 -2.2287 0.1789 4.3817 -1.2323 0.9798 2.8946 0.8479 -1.5876 2.3641 4.8926 4.8982 0.4238 -2.9359 -3.5732 -3.9014 4.848 3.0101 4.5201 4.5644 5.9872 4.5258 5.9928 4.5742 -1.9589 1.2196 -4.9525 -4.1351 2.3923 -2.985 -2.9842 3.1748 -1.4053 1.2389 -0.9195 -0.1653 0.2453 0.0492 -1.3264 0.0906 1.0553 1.383 -1.1868 0.9654 0.9617 -2.7158 1.8218 -0.5779 0.888 -0.7494 -2.0596 1.9944 0.4432 1.0016 1.9905 0.9981 0.4367 -1.8969 -3.4669 1.156 3.3113 0.0037 -1.0825 1.0857 0.0003 -0.0039 0.0022 -0.0009 0.0015 -0.0029 0.0008 0.0004 0.0003 0.0024 0.0013 -0.0004 -1.2635 1.2576 0.0011 0.0001 -0.0019 -0.0015 -0.0054 -0.0017 -1.3176 -2.169 -1.2722 1.3165 1.2614 2.163 -0.0015 0.001 -0.0026 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03431A8F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.6639 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.741 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198600303608533016 10411042 1 17689999363750092722 10498660 4 18338800018138400876 10616163 171 18410857625203226637 10906281 52 18262535731694270153 10967382 1 18338516322467970947 1100329 8 18121497118396287339 11132069 177 18336264557019597680 11578080 2 16664017180543156582 12236239 1 17821726152905332080 12390115 104 18272385147912941016 12403814 3 17458617952037345796 12839892 36 18264752299537922330 13140716 1 17977097191258110474 13862211 1 18338792432978145166 14178342 30 18337669694346639177 14223421 5 18121781625698913245 14787075 74 18130217280565211872 14790565 3 18338247041009740276 15042514 8 18193557985057370275 15196674 1 18338797818887817606 15209289 33 18341331184025553049 15536298 74 18270400477905744430 16752209 62 18410013260386806032 16945 1 18266740357962207844 17980427 23 17676499344850337917 18186145 218 17989212529696589672 19591789 44 18411981377241253878 20028762 73 17914054454640041823 20510252 161 18272652341896350952 20602899 9 16558761130438596094 21267235 1 18410302431586150031 21421861 104 17682117677580019921 21501502 16 18265048029521332099 21524375 3 18410291372530880410 22182313 1 18197804209122955958 22393880 68 18268151954919984854 23227448 37 18127124393549112268 2334 1 18411136922246376805 23366157 5 17826238397758797394 23402539 116 18341322383526820014 23557571 272 18271820020547965012 23559900 14 17982163418838109258 2748010 2 18339085899482031623 2871803 45 18410851058398736767 34934 24 18339636729728963445 350125 39 18410296943051125017 43471831 8 18335979766465284738 474229 33 18410572915715416779 4990 188 17988089902755195924 5104073 3 18339079272358063704 5486654 2 18410296951540410727 58051976 378 18411979148285278261 59755656 215 18411418427900158935 6138700 20 18050856520739497358 7364860 26 17909547259844579142 9709674 26 18410581664579733462 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 399.77 8.44 3.09 0.84 3.99 1.15 0 -3.08 0.01 -1.83 0 0.78 0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 868.884 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 221.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.08 10 0.06 11 -0.14 12 0.17 13 0.3 14 -0.01 15 -0.15 18 0.82 19 0.12 2 -0.34 20 0.62 21 -0.14 23 0.15 3 -0.34 30 0.37 32 0.15 33 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 3 9 16 17 hydrophobe 5 1 8 10 13 14 rings 6 6 8 11 12 13 15 rings 6 7 10 14 19 20 21 rings 21 0 0 0 0 0 0 0 1 44