69075911 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 9 9 9 8 8 8 7 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 4 4 5 5 6 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 16 17 17 18 18 19 19 20 20 22 22 22 15 34 21 22 15 11 16 9 13 15 23 10 14 11 24 12 17 18 25 26 27 16 28 31 19 29 20 30 21 32 21 33 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 8 9 13 15 23 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 -6.0613 -4.2681 -5.696 5.4366 -4.4016 3.7981 1.3272 4.3131 3.2741 1.9445 1.0179 -0.3825 4.086 3.6315 4.4658 2.6295 -0.7784 -1.3374 -2.1289 -2.688 -3.0838 -5.0982 5.2894 1.6417 4.9442 3.9426 3.2039 4.6574 -0.0505 -1.048 2.8557 -2.4316 -3.4219 5.5207 1.5597 1.4627 -0.2237 2.5166 0.1681 1.6569 -2.3819 0.5326 -0.4806 -0.0984 -1.0785 -0.755 1.2196 -1.8123 1.6082 -2.7157 0.1593 -1.3586 0.4696 -1.0483 -0.1342 0.7341 0.0299 0.9349 1.841 0.4753 1.8693 -2.1496 0.637 -2.0722 -3.7661 1.1816 -1.5306 3.1932 0.1161 -1.1291 -1.093 0.1158 0.7516 1.4244 0.2985 -0.6822 -0.3405 -0.201 0.1164 0.2797 -2.0445 -0.1608 0.3994 0.1548 1.256 -0.5386 1.4143 -0.3803 0.5961 -0.353 -0.7277 -0.3422 -2.3222 -2.8356 -2.0261 -0.2612 1.9078 -1.3065 0.3051 2.1773 -1.0201 0.821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041E03C700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.8494 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18271251620291470968 11089746 13 18202001019272581692 11128504 68 17131835373647453801 11595378 159 15140957314264610717 11796584 16 11455885837364529093 12236239 1 18201998781152099959 12403259 118 17605562256719973196 12633257 1 15792012328731718716 12670546 177 17275385412862735925 12769317 202 18342733057367678584 12788726 201 17203334360313149625 13551218 46 11169909489908989225 13760787 5 18130794404401262067 13955234 65 18189053101361522362 13965767 371 17823968134503088740 1420 369 8718830881290137852 14251732 14 16199865176370955341 14251757 5 16915646202234174079 14251758 9 11530748298318095827 14251764 30 9871207045895591660 14461889 52 17968104161485913243 14528608 73 18273214205307065221 14848178 96 18342178925055903992 14931854 50 17774454862303914464 15342168 16 18114190782157225950 17834072 33 18201434783664281095 17959699 21 18410854326499648761 1813 80 14189567525270067139 18222031 100 14908172041506192761 18681886 176 17988074488112971058 19784866 34 18410852191795537450 20157964 124 18335981987147765639 20645477 70 18271529693364361590 21033648 29 17822300079919306393 212916 134 16515686632701017323 21403212 168 18340475730716534514 21452121 103 18260543407923996746 22950370 63 9511199459860501168 23559900 14 17531538576783159090 23569914 2 17464768568739898397 268830 7 18270126695373762569 2838139 119 18335413552437101309 29717793 49 17703232797643160462 3472631 163 18200597015949269380 34797466 226 17346605217779322429 34934 24 18342454867629102570 350125 39 18335421219464829788 3545911 37 18408611365565180235 474 4 18261682557720486378 495365 180 18187646873386879826 5104073 3 18260270733082335099 59755656 215 18336550435171100414 67856867 119 18411973638058924610 7237137 82 18130218380804924831 960060 61 15339125632365638020 9981440 41 18125434465984497002 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.34 12.84 2.32 1.24 10.24 0.48 -0.15 -8.21 -2.58 -2.95 0.07 -0.25 -0.51 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 880.051 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 224.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 4 22 29 28 23 19 16 10 7 3 26 25 15 11 27 17 8 13 24 5 2 20 21 18 6 9 14 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.34 10 -0.15 11 0.31 14 -0.15 15 0.66 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.08 22 1.3 24 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.65 5 -0.36 6 -0.57 7 -0.62 8 0.2 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 13 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 6 15 anion 6 12 17 18 19 20 21 rings 6 7 9 10 11 14 16 rings 22 1 0 1 0 0 0 0 1 1