56932092 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 43 44 45 46 47 48 49 8 8 7 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 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 14 14 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 13 15 6 8 9 7 10 33 11 20 40 7 25 26 27 28 16 29 30 17 31 32 11 13 15 13 14 18 15 19 34 35 36 37 38 39 21 41 22 42 23 43 44 22 45 46 24 47 48 49 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 42 43 44 45 46 47 48 49 1.4429 2.5554 -4.1911 -0.6329 -0.0287 -2.9565 -1.8345 -5.1115 -4.8282 0.6183 0.899 3.0755 1.6944 3.3655 2.2953 -5.5233 -6.0815 4.1028 4.6839 -0.3178 5.415 5.7052 -1.6565 -2.6908 -2.6384 -3.0698 -2.1263 -1.6885 -5.9923 -4.6206 -5.0438 -4.1561 -0.6717 -6.1428 -6.1415 -4.681 -5.902 -6.4023 -6.9218 -0.7326 3.9022 4.9362 0.4239 -0.2943 6.2105 6.727 -1.7854 -3.6364 -2.6165 2.7297 -2.4898 0.7282 1.0468 -1.7861 1.3941 0.3771 1.6781 0.093 0.5177 -0.799 1.057 1.5289 -0.3037 -1.2907 2.7691 -0.6614 1.9868 -0.7403 -2.8023 1.5494 0.1876 -3.3947 -3.3755 2.1061 1.9717 -0.3392 -0.1454 1.1817 2.1382 0.7795 -0.6649 2.0556 3.4976 2.4044 3.335 -1.3023 -1.3124 0.0046 -1.5919 3.0546 -1.7973 -3.6064 -2.3848 2.2715 -0.1525 -3.8833 -3.829 -2.9075 -0.1498 -0.2435 0.411 -0.5658 -0.6181 0.0151 -0.1491 1.0389 -0.7442 -0.3967 -0.4205 0.0148 -0.1751 -0.0093 -0.2255 0.0651 -0.3341 0.221 0.1731 0.3565 0.4023 0.3783 0.0538 0.9021 0.7895 -0.9121 -0.9175 0.8041 1.4596 1.9065 -1.5706 -1.1615 -0.683 0.6024 -0.7598 -0.3423 0.5361 -1.1553 -0.1165 -1.3216 0.2439 0.1586 0.3113 1.3705 0.5622 0.5194 -0.909 0.6256 1.8773 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0364B6FC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.17 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18411136930815186405 1100329 8 18410292549199003704 11578080 2 16914517029577861290 12107183 9 18335129853041943050 12236239 1 17775000159208110157 12633257 1 18261096479405249050 13140716 1 18338789105301176352 13631057 29 18059285566003548231 14787075 74 18201714055216987889 14790565 3 18410294709267191636 15196674 1 18340768152715640565 20028762 73 18200305520751170975 21033648 29 18262498339050394397 21197605 99 18341335599658784471 21236236 1 18339077215095576071 22182313 1 18057628601311005790 23558518 356 17972039407536810010 23559900 14 18268142235293280520 335352 9 18411419493373522422 338550 245 18188495807742184278 350125 39 18121502624765932836 3680242 22 18263076635306410866 4073 2 18333735744631384587 4340502 62 18412830170232344605 474229 33 18411697699384300359 5104073 3 18264755727633851368 59755656 215 18411986832535580902 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 467.23 13.36 3.69 0.78 5.89 2.46 0.06 -7.1 1.6 2.62 0.58 0.41 0.05 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 973.64 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 34 29 36 2 3 41 28 31 33 15 25 18 11 19 9 14 24 35 22 8 6 32 7 37 12 17 40 10 4 26 23 30 13 38 5 21 39 27 20 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.11 11 0.11 12 0.09 13 0.47 14 0.09 15 0.47 18 -0.15 19 -0.15 2 -0.57 20 0.51 21 -0.15 22 -0.15 23 -0.29 24 -0.3 3 -0.81 33 0.4 4 -0.87 40 0.4 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 6 0.27 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 10 11 12 13 14 15 rings 6 12 14 18 19 21 22 rings 24 0 0 0 0 0 0 0 1 21