PC-Compounds ::= { { id { id cid 9676 }, 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, 52, 53, 54, 55 }, element { o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24 }, aid2 { 9, 54, 3, 24, 23, 5, 6, 13, 25, 9, 10, 18, 7, 14, 26, 8, 11, 27, 12, 17, 19, 15, 21, 11, 28, 29, 30, 31, 16, 20, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 22, 41, 42, 43, 44, 45, 46, 47, 48, 23, 49, 50, 51, 52, 53, 23, 24, 55 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 4, above 5, top 13, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 9, bottom 10, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 14, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 17, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 15, bottom 5, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 16, bottom 20, below 32, 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, 52, 53, 54, 55 }, conformers { { x { { -54479, 10, -4 }, { 59496, 10, -4 }, { 55804, 10, -4 }, { -24094, 10, -4 }, { -30589, 10, -4 }, { -9867, 10, -4 }, { -952, 10, -4 }, { 13964, 10, -4 }, { -44904, 10, -4 }, { -22013, 10, -4 }, { -737, 10, -3 }, { 19325, 10, -4 }, { -34655, 10, -4 }, { -3989, 10, -4 }, { -48099, 10, -4 }, { 10472, 10, -4 }, { 22722, 10, -4 }, { -31594, 10, -4 }, { 14984, 10, -4 }, { 34116, 10, -4 }, { -46299, 10, -4 }, { 37218, 10, -4 }, { 42457, 10, -4 }, { 48346, 10, -4 }, { -2319, 10, -3 }, { -10237, 10, -4 }, { -68, 10, -3 }, { -22005, 10, -4 }, { -26167, 10, -4 }, { -6828, 10, -4 }, { -1721, 10, -4 }, { 18923, 10, -4 }, { -33737, 10, -4 }, { -33869, 10, -4 }, { -9953, 10, -4 }, { -4478, 10, -4 }, { -54676, 10, -4 }, { -53238, 10, -4 }, { 14289, 10, -4 }, { 10858, 10, -4 }, { 19836, 10, -4 }, { 20997, 10, -4 }, { -35895, 10, -4 }, { -21883, 10, -4 }, { -37864, 10, -4 }, { 11761, 10, -4 }, { 25255, 10, -4 }, { 8887, 10, -4 }, { 34935, 10, -4 }, { 37836, 10, -4 }, { -44558, 10, -4 }, { -56545, 10, -4 }, { -3951, 10, -3 }, { -56019, 10, -4 }, { 50036, 10, -4 } }, y { { 12077, 10, -4 }, { 9697, 10, -4 }, { -3635, 10, -4 }, { -6975, 10, -4 }, { 581, 10, -3 }, { -9393, 10, -4 }, { 2859, 10, -4 }, { 1038, 10, -4 }, { 4743, 10, -4 }, { 17786, 10, -4 }, { 16314, 10, -4 }, { -12575, 10, -4 }, { -17718, 10, -4 }, { -22381, 10, -4 }, { -10402, 10, -4 }, { -24548, 10, -4 }, { 12843, 10, -4 }, { 5826, 10, -4 }, { 1125, 10, -4 }, { -15566, 10, -4 }, { 9466, 10, -4 }, { 9586, 10, -4 }, { -3449, 10, -4 }, { 1747, 10, -3 }, { -5923, 10, -4 }, { -10497, 10, -4 }, { 3184, 10, -4 }, { 18726, 10, -4 }, { 27143, 10, -4 }, { 17551, 10, -4 }, { 24666, 10, -4 }, { -11559, 10, -4 }, { -26003, 10, -4 }, { -21923, 10, -4 }, { -30975, 10, -4 }, { -22209, 10, -4 }, { -1271, 10, -3 }, { -14063, 10, -4 }, { -33593, 10, -4 }, { -26478, 10, -4 }, { 14998, 10, -4 }, { 21993, 10, -4 }, { 15254, 10, -4 }, { 4787, 10, -4 }, { -2294, 10, -4 }, { 10718, 10, -4 }, { -394, 10, -4 }, { -667, 10, -3 }, { -18976, 10, -4 }, { -23695, 10, -4 }, { 20255, 10, -4 }, { 7849, 10, -4 }, { 4307, 10, -4 }, { 757, 10, -3 }, { 28058, 10, -4 } }, z { { -4062, 10, -4 }, { 3168, 10, -4 }, { 1543, 10, -4 }, { 3145, 10, -4 }, { -2574, 10, -4 }, { -2105, 10, -4 }, { 1643, 10, -4 }, { -3055, 10, -4 }, { 3544, 10, -4 }, { 1842, 10, -4 }, { -2678, 10, -4 }, { 2929, 10, -4 }, { 743, 10, -4 }, { 3583, 10, -4 }, { 2447, 10, -4 }, { -734, 10, -4 }, { 251, 10, -3 }, { -1811, 10, -3 }, { -18535, 10, -4 }, { -662, 10, -4 }, { 18069, 10, -4 }, { 2457, 10, -4 }, { 1194, 10, -4 }, { 37, 10, -2 }, { 14064, 10, -4 }, { -12991, 10, -4 }, { 12654, 10, -4 }, { 12766, 10, -4 }, { -2086, 10, -4 }, { -13531, 10, -4 }, { 1618, 10, -4 }, { 13894, 10, -4 }, { 7842, 10, -4 }, { -9346, 10, -4 }, { 303, 10, -4 }, { 14546, 10, -4 }, { -6014, 10, -4 }, { 11413, 10, -4 }, { 4161, 10, -4 }, { -11518, 10, -4 }, { 1288, 10, -3 }, { -3282, 10, -4 }, { -2169, 10, -3 }, { -23014, 10, -4 }, { -21929, 10, -4 }, { -22708, 10, -4 }, { -21999, 10, -4 }, { -23172, 10, -4 }, { -11051, 10, -4 }, { 5693, 10, -4 }, { 18846, 10, -4 }, { 21634, 10, -4 }, { 24911, 10, -4 }, { -12526, 10, -4 }, { 4974, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000025CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859036, 10, -4 } }, { urn { label "Feature", name "Self Overlap", 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} } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1037372, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2607, 10, -1 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.68", "17 0.18", "2 -0.02", "20 0.18", "22 -0.18", "23 0.11", "24 -0.01", "3 -0.41", "54 0.4", "55 0.15", "9 0.28" } }, { 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 { 18, 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 { "8", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "5 2 3 22 23 24 rings", "5 4 5 9 13 15 rings", "6 4 5 6 7 10 11 rings", "6 6 7 8 12 14 16 rings", "6 8 12 17 20 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }