PC-Compounds ::= { { id { id cid 6857686 }, atoms { aid { 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, 49, 50, 51 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22 }, aid2 { 5, 40, 23, 4, 5, 9, 10, 6, 7, 24, 8, 12, 11, 13, 25, 8, 26, 27, 28, 29, 17, 30, 31, 14, 32, 14, 15, 19, 33, 34, 16, 35, 36, 37, 18, 20, 18, 38, 39, 41, 42, 43, 21, 44, 45, 46, 22, 47, 48, 23, 49, 23, 50, 51 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 9, bottom 5, below 10, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 6, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 8, bottom 3, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 11, bottom 13, below 25, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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, 49, 50, 51 }, conformers { { x { { 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-2571, 10, -4 }, { -3819, 10, -4 }, { 9031, 10, -4 }, { -452, 10, -4 }, { 8908, 10, -4 }, { 20223, 10, -4 }, { 14601, 10, -4 }, { -6326, 10, -4 }, { -15433, 10, -4 }, { -3509, 10, -4 }, { -2822, 10, -4 }, { 21749, 10, -4 }, { -15029, 10, -4 }, { -3296, 10, -4 }, { 21142, 10, -4 }, { -19441, 10, -4 }, { 8635, 10, -4 }, { 1822, 10, -4 }, { -14721, 10, -4 }, { 8954, 10, -4 }, { -1635, 10, -3 }, { -3247, 10, -4 }, { 9736, 10, -4 }, { 8396, 10, -4 }, { 29442, 10, -4 }, { 22576, 10, -4 }, { 15903, 10, -4 }, { 20546, 10, -4 }, { 175, 10, -3 }, { -6856, 10, -4 }, { -24399, 10, -4 }, { -13545, 10, -4 }, { 2223, 10, -4 }, { 30503, 10, -4 }, { 23121, 10, -4 }, { -23844, 10, -4 }, { 21442, 10, -4 }, { 30119, 10, -4 }, { -17153, 10, -4 }, { -17995, 10, -4 }, { -27165, 10, -4 }, { -2383, 10, -3 }, { -1975, 10, -4 }, { 12698, 10, -4 }, { -1908, 10, -4 }, { -24373, 10, -4 }, { -12781, 10, -4 }, { 17946, 10, -4 }, { -23678, 10, -4 }, { -19875, 10, -4 } }, z { { -3721, 10, -4 }, { 3835, 10, -4 }, { -351, 10, -3 }, { 209, 10, -4 }, { 2554, 10, -4 }, { -5158, 10, -4 }, { -3936, 10, -4 }, { -893, 10, -4 }, { -18783, 10, -4 }, { 212, 10, -3 }, { 124, 10, -4 }, { 17669, 10, -4 }, { -1183, 10, -4 }, { 3664, 10, -4 }, { 1863, 10, -4 }, { -5989, 10, -4 }, { -21439, 10, -4 }, { -1487, 10, -4 }, { 22821, 10, -4 }, { 7954, 10, -4 }, { -821, 10, -4 }, { 1958, 10, -4 }, { 215, 10, -3 }, { 11173, 10, -4 }, { -16118, 10, -4 }, { 1664, 10, -4 }, { -14593, 10, -4 }, { -966, 10, -3 }, { 708, 10, -3 }, { -23967, 10, -4 }, { -23381, 10, -4 }, { 5204, 10, -4 }, { 19825, 10, -4 }, { 23355, 10, -4 }, { -5611, 10, -4 }, { 9712, 10, -4 }, { 7945, 10, -4 }, { -16967, 10, -4 }, { -2495, 10, -4 }, { -333, 10, -4 }, { -23836, 10, -4 }, { -13779, 10, -4 }, { -30566, 10, -4 }, { 16865, 10, -4 }, { 23458, 10, -4 }, { 33033, 10, -4 }, { 6884, 10, -4 }, { 18725, 10, -4 }, { -3075, 10, -4 }, { 7812, 10, -4 }, { -8405, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software 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"2012.11.26" }, value fvec { { 46159, 10, -2 }, { 1075, 10, -2 }, { 21, 10, -1 }, { 144, 10, -2 }, { 821, 10, -2 }, { 46, 10, -2 }, { 0, 10, 0 }, { -141, 10, -2 }, { -309, 10, -2 }, { 17, 10, -2 }, { 48, 10, -2 }, { -245, 10, -2 }, { -53, 10, -2 }, { 102, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1000287, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 252, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 -0.29", "11 -0.14", "14 -0.15", "15 -0.14", "16 0.14", "18 -0.14", "2 -0.57", "20 0.14", "21 -0.14", "22 0.06", "23 0.49", "3 0.14", "32 0.15", "37 0.15", "40 0.4", "49 0.15", "5 0.28", "6 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 1 donor", "1 17 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "5 3 4 5 7 8 rings", "6 15 18 20 21 22 23 rings", "6 3 4 6 10 11 14 rings", "6 6 11 13 15 16 18 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }