54717627 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 16 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 1 2 2 3 4 5 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 15 15 16 16 18 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 5 6 22 13 36 14 17 9 10 14 18 17 21 34 40 41 11 15 13 16 13 14 17 19 27 20 28 29 30 31 20 32 33 22 23 24 25 35 26 37 26 38 39 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 5 6 22 -1 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 35 36 37 38 39 40 41 -2.9167 0.6802 1.3871 -0.6341 -2.375 -4.091 3.145 -1.362 -1.3385 3.6379 2.7891 0.9499 1.4085 1.8418 4.9546 3.2778 -0.437 4.036 5.4227 4.5844 -2.7735 -3.5972 -3.3363 -4.9839 -4.7231 -5.5468 5.6485 2.6578 3.5375 4.9044 4.3477 6.4414 4.9424 -0.9977 -2.776 1.2182 -5.6553 -5.1629 -6.6264 -0.5821 -1.714 -1.8449 -1.0794 2.912 2.4577 -2.4764 -2.6685 1.4119 0.4995 -3.4599 0.1719 -0.6377 0.9665 -0.2003 1.8484 -0.2595 -1.8593 1.4032 2.2513 -1.4724 -2.2727 0.5937 -0.3931 1.7048 -0.2687 1.8293 0.8425 0.3317 -2.532 3.1685 2.5385 1.7037 -1.7889 -3.2198 -0.323 2.5135 -1.3283 -1.0175 2.694 0.9398 -3.0861 -4.2622 -1.2528 1.5391 -0.9766 1.1265 0.1265 -1.6987 -0.7881 0.0396 -0.1252 -0.2772 0.4936 0.2748 0.7642 -0.5492 -0.5266 0.9964 0.5344 -1.5877 -0.0211 0.7409 0.1084 -0.4333 0.7361 -0.3472 0.8222 0.2807 -1.1175 1.5831 -1.9139 -0.9865 -2.4827 -0.2249 1.1335 -0.4332 1.1814 2.3094 -0.7573 1.3108 0.3481 0.4462 0.3782 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342ECBB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.7522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.547 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18343303699327952095 10622 236 18270099327674152895 11578080 2 17773869981866860328 11796584 16 17989210334804504902 12236239 1 18339928125431586872 12553582 1 18188758462209114162 12633257 1 18411136905219644903 12788726 201 18130520646911284656 13167823 11 18410014333833347853 13726171 33 17629506312379300512 14117953 113 18050281462312425982 14289585 56 17604144818337604268 15250474 111 18340762740630080231 15537594 2 18340498875387976191 17349148 13 18060700572279264125 17357779 13 16878226372803393860 20511986 3 18411407410876508128 20600515 1 17418373571556026121 20612939 158 18113904853020126908 20775438 99 16475109414088316599 21033648 29 15864064382087690351 21267235 1 18336555914657729089 21634736 98 18336824311458958208 21703447 108 17484224620329186289 21781055 127 17273721779267326049 221357 26 17894909586082523733 22393880 68 18198072558732110948 23557571 272 17059783191674864888 23559900 14 17988632012968277464 24771293 8 18336823183128206352 3004659 81 18410011014055593718 338550 245 18340489954435460694 3411729 13 17130973417289139816 3680242 22 18338524014760153723 46194498 28 16950569895466880148 463206 1 18334298686385124666 469060 322 14346357995371707195 5104073 3 18272936041971972529 559249 180 18340767027476452393 633830 44 17676489462119831888 9981440 41 17543912764115649976 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 494.63 12.14 3.32 1.23 1.45 1.02 -0.19 2.12 -1.06 0.18 -0.66 -0.05 0.04 -3.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1062.983 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 274.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 54 42 45 38 26 5 18 61 51 31 4 44 12 56 50 24 10 62 63 8 32 39 19 2 43 15 27 59 41 35 47 21 13 11 30 20 33 28 64 16 36 7 14 55 40 34 23 3 25 53 49 37 48 9 29 52 58 60 46 57 22 17 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 0.49 10 0.12 11 0.03 12 0.03 13 0.05 14 0.62 15 -0.15 16 -0.15 17 0.62 18 0.3 19 -0.15 2 -0.53 20 -0.15 21 0.12 22 0.06 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.37 35 0.15 36 0.45 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.36 41 0.36 5 0.05 6 -0.5 7 -0.48 8 -0.55 9 -0.82 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 7 1 2 donor 1 3 acceptor 1 4 acceptor 1 8 donor 6 10 11 15 16 19 20 rings 6 21 22 23 24 25 26 rings 6 7 10 11 12 13 14 rings 26 1 0 1 0 0 0 0 1 7