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10190206 1 17609246742092576700 10622 236 18335696182564653855 10675989 125 17831864920601229684 11115154 58 18198612415358602887 11135926 11 17096952333166421732 11445158 3 15938416622332971222 11513181 2 18339095812968756174 11578080 2 17988632013184627128 11607047 403 17766258148931227600 1200032 147 14781763307238354463 12156800 1 18198088931062749079 12422481 6 18190748522795301856 12788726 201 18197796589718617021 13140716 1 18187942629578086544 13540713 5 18335152998304137732 13583140 156 16845281693205187706 13911987 19 17177738004174924532 14068700 675 18341323508744863367 15264996 74 18269540685830514983 15297060 5 17844242927134768049 15361156 5 18189353298743519982 15444296 7 18336557014860680537 15968369 153 18336284399758040625 17909252 39 18268704094388123623 20737093 15 17977352004339553869 20764821 26 18041573455059269486 20775438 99 16758012699268613119 2132832 1 18335695074631630026 21779490 27 18130492082270514109 3380486 77 17097181004823262520 3388396 114 18048325727506418364 44880168 125 17975970965498814386 45266715 3 17833264607835889604 563151 248 18268437836480464833 57527293 21 18190454962424334970 6004065 56 17550096404640157527 6700243 42 17415871169132303213 7471813 234 18336540620543120390 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 725.78 12.53 5.66 2.46 6.15 0.81 0.03 -9.18 -1.35 -7.78 -1.21 -0.81 0.32 -6.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1544.669 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 402.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 16 61 30 6 8 44 17 29 3 11 9 59 43 5 2 52 10 40 34 35 26 27 50 22 38 28 37 57 24 49 60 41 19 55 12 53 56 36 39 48 54 51 7 58 18 47 14 21 33 46 13 31 4 25 15 23 32 45 20 42 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.18 10 0.28 11 0.3 12 0.27 14 0.3 15 0.54 16 0.08 17 0.09 18 0.41 2 -0.36 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 0.18 33 0.09 34 -0.15 35 -0.15 36 0.16 37 0.16 4 -0.57 5 -0.66 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 6 16 17 22 23 25 26 rings 6 24 27 28 30 31 32 rings 6 8 33 34 35 36 37 rings 37 2 2 0 0 0 0 0 1 2