56846687 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 8 8 7 7 6 6 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 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 24 45 26 46 5 6 12 10 11 7 8 9 27 28 10 14 11 15 13 29 30 16 17 31 32 33 18 19 20 34 21 35 22 36 23 37 24 38 25 39 22 40 23 41 42 43 26 26 44 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 4.9988 6.8178 -0.6015 -3.831 -1.6971 0.681 -2.5555 -1.9066 1.7455 -3.6246 -3.001 -0.7669 3.0974 -2.3685 -1.0597 -4.4829 -3.2148 3.4339 4.0097 -3.2406 -1.2953 -4.3001 -2.3751 4.6829 5.2588 5.5954 0.9758 0.6209 1.8477 1.4738 -1.7347 -0.7096 0.0063 -1.5508 -0.2627 -5.3205 -4.055 2.7205 3.7577 -3.0941 -0.652 -4.9866 -2.5707 5.96 4.2478 7.3137 1.1213 -0.6617 -0.6065 0.6557 -0.1783 -0.8645 -1.1269 1.1877 0.0902 -0.6589 1.5652 -0.7766 -0.1074 -2.506 2.1628 -1.5985 2.9238 0.6049 -1.0029 -3.4248 3.5145 -2.9696 3.8954 0.4214 -1.186 -0.474 -1.903 -0.7733 -0.0098 1.1324 -1.2321 0.187 -1.4309 -2.8973 1.9218 -1.2669 3.2477 1.3004 -1.5649 -4.4893 4.2666 -3.6781 4.9478 -1.8872 1.6904 -1.3161 2.2219 1.1095 -1.3622 0.9925 -0.5645 -0.7507 0.0004 -0.3501 -1.2894 0.7828 0.4462 -2.7864 -0.6481 -0.1983 -0.9054 1.3478 0.6636 0.503 -1.2059 0.3778 -0.6729 1.1524 0.1133 1.0965 -0.6126 0.5387 -0.9487 0.3422 -2.3774 -1.1174 -3.0239 -3.3028 -3.2036 -0.7979 -1.5939 1.9589 1.2752 0.9388 -2.1013 0.2229 -1.1193 1.6064 0.2971 -1.0574 2.4628 0.588 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0363695F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.6946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.662 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18336275552779233449 10319926 262 18340206276889600318 10674148 151 14129324222575302143 10928967 22 16733259046315847402 10930396 42 18196345187077697225 11370993 144 17703239411940086914 11545043 162 18341049636625352570 11595378 159 18335411374999140378 12035758 1 18339380591170735265 12422481 6 18129964350352373489 12596602 18 17821727265169993128 12788726 201 18117016535419534926 12892183 10 18410851058478013950 12930653 34 18339647732818393847 13004483 165 18265341775399150463 13140716 1 18339372962749680349 13583140 156 18131066005206006502 13675066 3 18130790045098984510 14081887 123 18410301293694246599 14178342 30 18334298630514075110 14420673 8 18048885091874452934 14844126 61 18334580148635507843 14856354 85 18335991943246351278 14950920 106 18261941999789132616 150020 26 17987244343996136374 15042514 8 18336277786093460071 15188451 53 18187078502921064450 15230672 131 17758692053218433278 15324884 4 17413912853562426023 15475509 35 16741459487567251515 15950262 2 15336332735956708609 17349148 13 17095525114911448562 17780758 139 18260824899869625322 17980427 23 17559969878009629943 17980427 26 17112966367426632933 1813 80 17168154463274655198 19377110 9 17968383446261183668 21033648 29 17774707672536444712 21065199 12 18343584036496817406 21304303 282 18117262667949260965 21315759 148 18410857655816968314 21650355 55 18337118942553486391 21792961 116 17774173289075212782 22122407 14 16128666223451974553 22956985 138 17543350909473113139 23366157 5 17396153790694861573 23522609 53 17533526490344271396 23559900 14 18052282629331035886 23845131 108 17834125143579083481 3187 122 18410008870740695877 3459 110 17774435109210723374 376196 1 17625252010092128557 3886686 26 17902232204495541235 392239 28 18335429014065789267 4409770 3 18187077314000906053 484985 159 18040985220607327463 508706 21 18341325596400019924 5104073 3 18411691068513815602 633830 44 14189300383079063124 7288768 16 17699300871327780513 9981440 41 17916293936196377559 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 513.37 12.37 3.89 1.67 21.48 2.16 -0.44 -4.88 6.8 -7.04 0.46 0.89 -0.23 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1142.064 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 273.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 13 18 8 19 12 14 20 9 15 4 11 16 17 6 10 3 7 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.53 10 0.31 11 0.31 12 0.37 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.45 5 0.1 6 0.37 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 13 18 19 24 25 26 rings 6 4 5 7 8 10 11 rings 6 7 10 14 16 20 22 rings 6 8 11 15 17 21 23 rings 26 0 0 0 0 0 0 0 1 18