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PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17748830696251343262 10319926 262 18341889722957994755 10411042 1 18049728714236362099 11045977 3 17989203759204377680 11315181 36 17561370581928056441 11405975 8 18337389447846548169 11524674 6 17846780702491909519 11545043 162 18131073757447714018 11796584 16 18412832374173358806 12236239 1 17749112200834220629 12616971 3 17240473711020016242 12633257 1 18260547831439761557 12788726 201 17968096357203690648 13533116 47 17916304939807995078 13878862 14 16199850809943299000 13914758 101 15840998762957274345 14840074 17 16805040718084059895 14848160 23 17561646563509505876 15042514 8 18192438683312090003 15183329 4 17894628154028592599 15250474 111 18114170990631914979 15348495 7 18059005193936620968 15419008 47 17775283824898314960 15537594 2 17313101947529829586 16990350 14 17259067290598108025 17492 89 18048323541826525943 17844677 252 18339369663750651157 19489759 90 18201721743551482037 20554085 129 18199732675783222201 20645477 70 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18.78 2.33 1.61 8.93 2 -1.25 -0.76 0.76 -5.25 0.02 4.68 -0.12 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1018.14 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 260.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 24 33 53 43 47 42 58 8 22 14 19 59 12 3 28 38 13 31 32 17 30 40 21 26 37 18 6 41 45 7 39 57 15 50 35 44 34 23 25 27 46 20 55 10 29 56 16 54 1 11 52 49 48 4 51 5 36 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.36 10 0.31 11 -0.15 12 -0.15 13 -0.15 14 0.17 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.28 24 0.28 29 0.4 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.14 6 0.37 7 0.1 8 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 4 7 9 10 11 14 rings 6 8 12 13 16 18 19 rings 6 9 10 15 17 20 21 rings 24 0 0 0 0 0 0 0 1 6