1422511 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 39 40 41 42 8 8 8 8 8 7 7 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 19 19 20 20 21 21 22 22 23 23 24 24 15 16 18 8 8 9 15 16 16 18 37 25 10 11 26 12 27 28 13 29 30 14 31 32 14 33 34 35 36 17 18 19 20 38 21 22 23 39 24 40 25 41 25 42 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 17 15 18 19 20 38 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 39 40 41 42 -0.1399 4.2867 0.9451 -5.739 -5.7136 2.0903 2.5845 -5.2698 2.5317 3.3302 3.3467 3.8535 3.8714 4.6639 0.6945 3.0717 0.2896 1.2684 -1.0168 -2.1214 -2.6462 -2.6191 -3.6931 -3.6661 -4.2032 1.6677 4.1879 2.6938 2.7205 4.2085 4.473 3.0084 3.0279 4.5035 4.9656 5.5843 3.2892 -1.3528 -2.2572 -2.2092 -4.0865 -4.0381 0.4392 -1.0548 -4.1899 1.9332 1.957 -0.2458 -2.5769 1.5436 1.128 1.4392 1.431 2.8732 2.8645 3.1737 -0.4645 -1.2692 -1.8954 -3.006 -2.1975 -1.2265 -0.789 -0.7638 0.1326 0.1579 0.606 1.8038 0.7729 1.2896 1.2781 0.7702 3.0426 3.5698 3.5612 3.0277 4.2272 2.5771 -3.3095 -3.2321 -1.1505 -1.1055 0.4596 0.5049 -0.0254 -0.0292 0.0123 1.0928 -1.1021 0.004 -0.0044 -0.0037 0.0056 1.2741 -1.254 1.2713 -1.2533 0.0136 -0.0066 -0.0094 0.0015 0.0045 0.0049 0.0027 1.2094 -1.2062 1.2073 -1.2082 -0.0015 -0.0015 1.4065 2.1555 -2.1422 -1.3785 2.1592 1.3354 -1.3343 -2.1337 0.0122 0.0222 -0.0092 0.0115 2.1578 -2.153 2.1665 -2.1689 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0015B4AF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.3961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17618222801885439206 10498660 4 18201161064966081424 10928967 22 9727368972988169549 10937287 8 18339922726694521462 11135609 201 18198911503104398009 11595378 159 15140955149669665308 12107183 9 18191285256896330072 12173636 292 18195526119471352790 12236239 1 17631161992887352807 12390115 104 18267597985637807396 12403259 415 18337401529330842131 12422481 6 17749935739755480916 12633257 1 16153708773258601453 12769317 202 18272364299872609072 12788726 201 17346048779091891721 13140716 1 18408601487388741810 13590594 115 17834681495728787458 13878862 14 18191286214210008293 13944108 23 18122071896721758428 13965767 371 18115572868568927324 14251764 75 18340496659143387737 14468879 13 18260552263961815385 14790565 3 18192157220302883844 14848178 96 18413107290065121320 15081414 286 18123753049768389150 15342168 16 18408606972282901253 17810953 82 18409449172024776476 19752476 56 18130790074952836596 19784866 34 18340768233961426945 20157964 124 18338511946671717573 20739085 24 18187372021265518324 21033648 29 18268148836943176080 21279426 13 18200326528047456508 22122407 14 18127147277472723153 22393880 68 18201163246972556486 23559900 14 18340485556362679882 283562 15 18050279572949704743 350125 39 18408887317873487220 376196 1 18271521022167976834 44062 13 10375332001933041043 469060 322 17903649823334596403 474 4 18411417297896348971 495365 180 18412257328979842314 5048184 11 18266743656671301004 5104073 3 18260829323464388403 57724786 102 18409737222865566081 6034566 193 18118133695099994517 633830 44 18343581858505248166 7808743 9 17903643226412652220 9849439 229 18339355400132625865 9981440 41 18337385071100807371 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 470.2 11.39 4.05 1.2 8.09 1.83 0.01 -12.59 0.01 -3.06 0.01 0.2 -0.68 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1016.046 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 253.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 15 0.62 16 0.69 17 0.03 18 0.62 19 -0.18 2 -0.57 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.13 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 5 -0.52 6 -0.42 7 -0.49 8 0.91 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 6 20 21 22 23 24 25 rings 6 6 7 15 16 17 18 rings 6 9 10 11 12 13 14 rings 25 0 0 0 1 1 0 0 1 3