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10254770 206 16389857096016817602 10411042 1 18410294739389361257 10616163 171 18198337347855640142 11049842 53 15145687409767931443 11405975 8 18050844421641959946 11552529 35 17845930741037338800 11578080 2 17345161503061739113 11991303 11 17899987023732478381 12342043 65 17606127427657381555 12422481 6 17702960127697689575 12516196 113 18410292549025099307 12553582 1 18341050817097839414 12788726 201 18263912276732724459 13140716 1 18197500615016496418 13544653 18 18409445890674810022 13583140 156 17559086823948251154 13673619 4 17677055767308017451 13690498 29 18127706937285899870 13785724 45 18269579211766891687 138480 1 15241729388880450685 13911852 28 18410295826523268843 13911987 19 18045514268353926732 140371 6 18334299811772161720 14790565 3 17545603817072693980 14840074 17 17988641943106745630 14844126 61 18196921189226143059 14866123 147 17977384928455764547 15042514 8 18267028245768683889 15475509 84 18059311928191604121 15842332 3 17342097353808648479 15927050 60 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18410856607090788283 57527295 17 17972002986921411895 59025328 239 17699247184198942957 6004065 56 18267010851140747891 613672 6 18337935870523292795 621550 5 17894910793469019861 70251023 43 18124294246645977311 7970288 3 18410856607138709371 79837 15 17693663610555379201 9709674 26 17840020746190512662 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.26 11.36 5.34 1.09 6.24 4.86 -0.17 -12.66 2.12 -2.28 0.7 -1.75 -0.75 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1147.44 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 36 31 15 30 16 29 13 12 14 26 32 22 4 25 9 24 34 11 23 21 10 27 28 35 33 7 6 8 5 19 20 2 18 3 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.31 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.17 19 -0.15 2 -0.62 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.14 25 0.14 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 6 0.31 7 0.31 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 2 3 9 cation 6 2 3 5 6 7 9 rings 6 4 10 14 15 18 20 rings 6 5 7 11 12 17 19 rings 6 8 13 16 21 22 23 rings 26 0 0 0 0 0 0 0 1 1