56928030 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 8 8 8 7 7 6 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 12 12 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 10 11 17 6 14 26 9 17 29 9 10 8 10 12 11 13 11 15 27 16 28 19 30 31 16 32 33 18 20 21 25 34 22 35 23 36 24 37 24 38 39 40 41 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 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 3.0414 0.7718 -1.2466 0.3519 -0.8628 1.0363 3.3395 2.7514 0.4865 2.5149 1.2943 4.7274 3.5473 -0.9898 5.5183 4.9291 -1.648 -3.0965 -1.2496 -4.0362 -3.5163 -5.3958 -4.8757 -5.8155 -1.5773 0.9278 5.2118 3.111 -1.3221 -1.7255 -1.1477 6.5943 5.5457 -1.1828 -3.7295 -2.8138 -6.1277 -5.2028 -6.874 -1.6664 -1.7618 -2.4255 2.4077 1.2239 -2.3315 0.2588 -1.1595 -0.1107 1.1511 0.0657 -1.3176 1.299 -0.2378 2.2885 -2.5391 0.8968 2.1582 0.8287 0.9348 -4.0089 0.9415 1.0263 1.0395 1.1243 1.131 -4.6453 -3.1513 -1.2102 3.2831 -0.274 -2.1467 -2.0731 0.7962 3.0407 -4.5868 0.8661 1.05 1.0438 1.2013 1.2085 -4.1184 -5.714 0.3097 0.1466 -1.5722 0.5967 0.5082 0.4222 0.081 0.0367 0.3773 0.2738 0.1836 -0.0592 -0.1486 0.1237 -0.2431 -0.288 -0.4804 -0.1654 0.0387 -1.1961 1.1616 -0.9 1.4578 0.4271 -1.0916 0.7697 -0.0283 -0.1869 1.2397 0.8317 -0.8563 -0.3517 -0.4315 0.9574 -2.2361 1.9899 -1.7024 2.4907 0.6577 -2.0351 -1.086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0364A71E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.8653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17616250287116154490 10493431 412 18410295830316569569 1100329 8 18336257952024911866 11421498 54 17702950202175488051 11578080 2 17487045919699750562 11796584 16 14620794886188290220 12107183 9 17550113554513773129 12236239 1 17846780676516409129 12730499 353 18260272932100048880 12788726 201 17560528300118320000 13140716 1 18339352085272130064 13540713 5 18117266159710023834 13583140 156 16371265801857250920 13692114 37 18057868311936149879 14790565 3 18339647732923960113 17138139 8 17770746252728018559 20028762 73 18057316197974388887 20739085 24 18119547452146713440 21033648 29 18335403673970667949 21033650 10 16986906504318623272 21236236 1 18266459982555439570 21307412 95 17986419749214957558 21344244 181 18059586749504460702 21623969 137 18260557709970056761 22311459 1 18410575055722089968 23227448 37 18336827601773224438 23558518 356 17756142641633590160 23559900 14 18342741828349740458 238 59 17611706117042317215 25147074 1 18189036733726057410 283562 15 17760922244417850178 335352 9 18409451371928539102 350125 39 18265621072748223475 38695281 34 18410571743626928671 4340502 62 18410860966302862437 469060 322 16588576630314799543 5104073 3 18263356066385123608 59554788 170 18261957328174335012 59755656 520 18411982476847873007 633830 44 18058458612383171765 6669772 16 18340491067365117414 8272917 22 18196653987163858357 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 486.92 11.55 4.05 1.03 2.48 6.81 -0.08 -8.56 -0.19 0.97 -0.71 1.22 -0.13 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1066.28 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 4 2 15 17 3 12 10 9 7 14 13 11 5 18 16 8 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 10 0.47 11 0.47 12 -0.15 13 -0.15 14 0.51 15 -0.15 16 -0.15 17 0.54 18 0.09 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.3 26 0.4 27 0.15 28 0.15 29 0.37 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 5 -0.54 6 0.11 7 0.09 8 0.09 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 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 25 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 18 20 21 22 23 24 rings 6 6 7 8 9 10 11 rings 6 7 8 12 13 15 16 rings 25 0 0 0 0 0 0 0 1 24