70550595 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 8 8 8 7 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 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 19 19 7 15 18 16 19 5 6 7 8 20 21 9 22 23 11 24 25 26 27 28 29 12 13 14 12 30 31 16 32 15 33 17 17 34 35 36 37 38 39 40 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 11 7 30 12 31 10 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 3.0826 -4.2657 -2.8823 3.935 5.3159 3.752 2.9052 5.744 3.8068 -0.92 1.5221 0.4898 -1.2373 -1.9377 -3.2726 -2.5723 -3.5899 -5.6082 -4.2675 5.9734 5.4123 4.533 2.7995 6.7786 5.1096 5.6794 3.6486 3.0434 4.7798 1.3878 0.6641 -0.4747 -1.7027 -4.6232 -6.2646 -5.8301 -5.84 -4.3274 -4.7737 -4.7645 -1.9388 -2.0324 2.5287 0.1439 -0.3211 1.5615 -0.7532 -0.8389 2.4108 -0.5553 -0.192 -0.9833 0.801 -1.5076 -1.1034 1.2051 0.2529 -1.5492 2.871 0.491 -1.1291 1.8761 1.7162 -1.1938 -1.6705 -0.0555 3.4647 2.115 2.3244 0.8338 -2.021 1.572 -2.5681 0.5657 -2.4243 -0.9358 -1.036 3.963 2.479 2.5773 -0.5975 -0.0636 0.1924 -0.0165 -0.0341 0.2894 -0.314 1.3234 -0.9635 0.0363 -0.3054 0.0225 0.1085 -0.0212 -0.0063 0.1235 0.0661 -0.0443 0.2039 -0.3627 -0.7681 0.9914 0.8051 1.2871 1.6477 2.0855 -0.7143 -1.6895 -1.4581 -0.6194 0.2979 0.1755 -0.0789 0.0773 -0.0961 -0.9243 0.8953 0.2626 1.0927 -0.727 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434844300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.3511 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18262534688038908236 10912923 1 17967534562891111106 11315181 36 18040154032898121138 11405975 8 18337392634543093618 12107183 9 17903350403820771938 12166972 35 17676487293145413157 12236239 1 17894346678851713891 12403259 118 18412820283534211784 12403259 415 17917987300526199144 12403260 363 18335416893989806770 12633257 1 18261389997528494228 13073987 5 18408879642803443578 13167823 11 18408037412259227938 13533116 47 17603574232212438018 14251764 18 18113896075140435618 15196674 1 18410856572952485556 17492 89 18411984619921372958 17834072 32 18267870471675605721 17844677 252 18411145735851649070 20510252 161 18343305855744029835 20645477 56 18337397020037317293 20715895 44 18123749747007461057 21033648 29 17631431437649754834 21065198 48 18261110781688380048 21065198 57 18339927008877019006 21236236 1 18343021065437584297 21267235 1 18411145753010718110 21315763 129 18411135835988857578 21652331 79 18340488987988437804 21709351 56 18410852153594175132 21792934 111 18411693318944887649 23227448 37 18338798914527056301 23352939 185 18059302079715029721 23402539 116 18411131472513581991 23557571 272 18201730543358995676 23559900 14 18128537064037644686 245318 6 16955363946827722492 351380 180 18408038528997866338 3545911 37 18271810069002971880 4214541 1 18411419479618208044 474 4 17532659129740281908 5104073 3 18409450301759314752 5281201 14 18130238090108775750 5283173 99 18187070742574310261 573450 72 18261947466792188858 67856867 119 18336261349180057556 7495541 125 17845933047482373002 77779 3 18412266116614792046 9709674 26 18411428297366097030 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 368.42 13.13 2.69 0.78 5.6 1.81 0.07 -1 1.52 -2.29 -0.15 0.79 0.03 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 744.65 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 216.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 20 3 4 8 5 9 14 6 19 10 17 21 12 18 16 7 11 2 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.57 10 0.03 11 -0.14 12 -0.18 13 -0.15 14 -0.15 15 0.08 16 0.08 17 -0.15 18 0.28 19 0.28 2 -0.36 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.66 5 0.3 6 0.3 7 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 10 13 14 15 16 17 rings 19 0 0 0 1 1 0 0 1 1