70241393 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 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 11 12 12 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 29 30 30 30 11 15 12 16 13 41 14 42 13 14 15 16 23 29 24 30 12 13 31 14 32 17 18 19 21 20 22 25 33 26 34 27 35 28 36 25 27 26 28 37 38 39 40 43 44 45 46 47 48 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 11 1 12 13 31 3 1 12 2 14 11 32 2 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 -1.7302 1.7145 1.1245 -1.0095 -1.0984 1.2284 -1.2942 1.272 -7.6094 7.5714 -0.3572 0.3402 -0.1695 0.2636 -2.0669 2.0438 -3.527 3.5 -4.3481 4.3201 -4.0779 4.048 -6.2706 6.2362 -5.7198 5.6883 -5.4496 5.4161 -8.39 8.3513 0.0911 -0.1106 -3.9599 3.9345 -3.4555 3.4261 -6.2996 6.2676 -5.8732 5.8375 1.2164 -1.0516 -8.1025 -8.3608 -9.4298 8.0497 8.3384 9.3881 0.6862 0.6837 2.5728 2.656 3.0212 3.0272 -1.5667 -1.562 -1.3138 -1.346 0.9855 0.9915 2.2955 2.3264 -0.635 -0.6364 -0.8137 -0.8232 0.2998 0.2838 -2.0952 -2.106 -1.1495 -1.1744 0.1319 0.1083 -2.2632 -2.2816 -0.1323 -0.1708 0.2348 0.2659 1.3145 1.2994 -2.9755 -2.9813 1.0391 1.0107 -3.2638 -3.2831 3.4155 3.5131 0.4088 0.5053 -0.4487 0.3495 0.4875 -0.4928 -0.4842 0.4946 -1.7088 1.7531 -1.7502 1.6918 -0.6686 0.7401 0.2557 -0.2948 -0.6672 0.6941 -1.4162 1.4154 -0.5064 0.5432 -0.3045 0.3213 -0.1266 0.1035 -0.2939 0.3318 0.072 -0.0928 0.0616 -0.1034 -0.1057 0.1248 0.4313 -0.5111 -1.3331 1.3845 -0.1278 0.0872 -0.4307 0.4997 0.1937 -0.2664 -0.0985 0.134 -2.2024 2.2283 1.3392 -0.4589 0.5638 -1.4266 0.3642 -0.6535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FCC7100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.0388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.023 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18413390934021084048 10299344 5 18410576184201587139 11456790 92 18059870480641307155 117089 54 17971483042492025507 12166972 35 18411701023995001105 12516196 113 18273492377311715074 12592606 108 18271522083478943527 13631057 29 18409445856895300674 13673619 4 18410853261110479813 13685833 64 18411699894049473451 14251764 30 18410569587110507126 14347332 77 18117834405205646954 14955137 171 18273215330683702159 15131766 46 15121506000899040514 15439362 3 17751931468918037908 15849732 13 18272088309922348887 15927050 60 17553756662028045700 17492 89 17973728279690302451 17980427 26 17340950566711746381 18006028 8 18131349704469016898 1813 80 18040703797085951701 18335252 98 18334576824526206798 18643901 69 18411423878145046982 20157964 124 8070034380345753600 21049683 271 18334859445826480652 21267235 1 18410858758668540747 21403212 168 11023830552653989502 22224240 67 10879993553709963259 23559900 14 18189049962504643763 2838139 119 8502365624915297770 3004659 81 18334855026574080442 335352 9 18342453743244548071 3552219 110 18341059566410821712 4325135 7 18407761435178071494 437815 12 18343581845762803043 469060 322 18114750317727788592 497634 4 18340771417249806524 5219985 9 18410570686616580800 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 558.69 20.44 3.03 1.18 0.87 1.8 0 -14.14 0.29 -0.09 -0.04 -0.06 1.2 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1190.241 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 42 26 35 34 19 36 31 21 37 16 27 44 24 20 8 33 28 6 4 43 40 9 25 2 11 12 41 39 10 38 32 22 23 30 17 15 18 13 3 5 14 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.43 10 -0.36 11 0.34 12 0.34 13 0.66 14 0.66 15 0.63 16 0.63 17 0.09 18 0.09 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.65 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.5 42 0.5 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 5 13 anion 3 4 6 14 anion 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings 30 2 1 1 0 0 0 0 1 1