PC-Compounds ::= { { id { id cid 5876 }, 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 }, element { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 19, 11, 48, 13, 49, 21, 25, 54, 27, 8, 11, 12, 18, 9, 14, 28, 10, 17, 29, 13, 15, 30, 16, 21, 13, 31, 32, 33, 16, 34, 35, 20, 22, 23, 36, 37, 19, 38, 39, 40, 41, 42, 20, 43, 24, 25, 44, 45, 46, 26, 47, 27, 50, 51, 52, 27, 53 }, order { single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 13, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 16, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 20, bottom 22, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 20, below 43, 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 }, conformers { { x { { 33303, 10, -4 }, { -31171, 10, -4 }, { 214, 10, -4 }, { -45181, 10, -4 }, { -68938, 10, -4 }, { 59926, 10, -4 }, { -19875, 10, -4 }, { -1027, 10, -3 }, { 3513, 10, -4 }, { 10365, 10, -4 }, { -32474, 10, -4 }, { -1328, 10, -3 }, { 1059, 10, -4 }, { -18716, 10, -4 }, { 25181, 10, -4 }, { -32879, 10, -4 }, { 12159, 10, -4 }, { -23153, 10, -4 }, { 26421, 10, -4 }, { 32655, 10, -4 }, { -45192, 10, -4 }, { 26216, 10, -4 }, { 31757, 10, -4 }, { 43772, 10, -4 }, { -57896, 10, -4 }, { 42806, 10, -4 }, { 49678, 10, -4 }, { -838, 10, -3 }, { 2339, 10, -4 }, { 11251, 10, -4 }, { -1255, 10, -3 }, { -19544, 10, -4 }, { 5165, 10, -4 }, { -15091, 10, -4 }, { -18728, 10, -4 }, { -39911, 10, -4 }, { -35475, 10, -4 }, { 7729, 10, -4 }, { 12383, 10, -4 }, { -14247, 10, -4 }, { -29684, 10, -4 }, { -28189, 10, -4 }, { 26572, 10, -4 }, { 23583, 10, -4 }, { 36492, 10, -4 }, { 1979, 10, -3 }, { 27283, 10, -4 }, { -31443, 10, -4 }, { 6221, 10, -4 }, { 48802, 10, -4 }, { -57173, 10, -4 }, { -59722, 10, -4 }, { 4703, 10, -3 }, { -67518, 10, -4 } }, y { { -30359, 10, -4 }, { -835, 10, -4 }, { 21605, 10, -4 }, { 15851, 10, -4 }, { 4187, 10, -4 }, { 474, 10, -3 }, { 2049, 10, -4 }, { -9667, 10, -4 }, { -8304, 10, -4 }, { 4806, 10, -4 }, { -2947, 10, -4 }, { 14937, 10, -4 }, { 1727, 10, -3 }, { -22019, 10, -4 }, { 6414, 10, -4 }, { -18137, 10, -4 }, { -20654, 10, -4 }, { 3475, 10, -4 }, { -19213, 10, -4 }, { -6571, 10, -4 }, { 4084, 10, -4 }, { 8728, 10, -4 }, { 18425, 10, -4 }, { -7015, 10, -4 }, { -4093, 10, -4 }, { 1802, 10, -3 }, { 5223, 10, -4 }, { -9874, 10, -4 }, { -774, 10, -3 }, { 345, 10, -3 }, { 1455, 10, -3 }, { 23599, 10, -4 }, { 25612, 10, -4 }, { -30876, 10, -4 }, { -24356, 10, -4 }, { -2092, 10, -3 }, { -23841, 10, -4 }, { -29614, 10, -4 }, { -22582, 10, -4 }, { 3258, 10, -4 }, { -4518, 10, -4 }, { 12964, 10, -4 }, { -19131, 10, -4 }, { 18953, 10, -4 }, { 7156, 10, -4 }, { 1973, 10, -4 }, { 28192, 10, -4 }, { 8724, 10, -4 }, { 29176, 10, -4 }, { -16354, 10, -4 }, { -11541, 10, -4 }, { -9066, 10, -4 }, { 27019, 10, -4 }, { 7885, 10, -4 } }, z { { -3764, 10, -4 }, { 19773, 10, -4 }, { -15345, 10, -4 }, { -1517, 10, -4 }, { 6021, 10, -4 }, { 17788, 10, -4 }, { -1898, 10, -4 }, { 1137, 10, -4 }, { -5534, 10, -4 }, { -307, 10, -4 }, { 5748, 10, -4 }, { 3412, 10, -4 }, { -1843, 10, -4 }, { -1859, 10, -4 }, { -5569, 10, -4 }, { 2852, 10, -4 }, { -2503, 10, -4 }, { -17021, 10, -4 }, { -7611, 10, -4 }, { -2244, 10, -4 }, { 2072, 10, -4 }, { -20813, 10, -4 }, { 1069, 10, -4 }, { 5267, 10, -4 }, { 3043, 10, -4 }, { 8578, 10, -4 }, { 11067, 10, -4 }, { 12, 10, -1 }, { -16399, 10, -4 }, { 10614, 10, -4 }, { 14345, 10, -4 }, { 963, 10, -4 }, { 3971, 10, -4 }, { 3459, 10, -4 }, { -12566, 10, -4 }, { -5064, 10, -4 }, { 11847, 10, -4 }, { -7017, 10, -4 }, { 831, 10, -3 }, { -23336, 10, -4 }, { -20681, 10, -4 }, { -19145, 10, -4 }, { -18556, 10, -4 }, { -23699, 10, -4 }, { -24353, 10, -4 }, { -26538, 10, -4 }, { -636, 10, -4 }, { 21519, 10, -4 }, { -16383, 10, -4 }, { 7533, 10, -4 }, { 1101, 10, -3 }, { -6517, 10, -4 }, { 12892, 10, -4 }, { 14902, 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 "000016F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 895361, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype 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{ { 51903, 10, -2 }, { 119, 10, -1 }, { 234, 10, -2 }, { 133, 10, -2 }, { 64, 10, -1 }, { 89, 10, -2 }, { -19, 10, -2 }, { -168, 10, -2 }, { 492, 10, -2 }, { -121, 10, -2 }, { -35, 10, -2 }, { -71, 10, -2 }, { -37, 10, -2 }, { 53, 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 { 1126347, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2845, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 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 { "23", "1 -0.34", "11 0.34", "13 0.28", "15 0.28", "19 0.48", "2 -0.68", "20 -0.28", "21 0.45", "23 -0.29", "24 -0.14", "25 0.34", "26 -0.14", "27 0.54", "3 -0.68", "4 -0.57", "47 0.15", "48 0.4", "49 0.4", "5 -0.68", "50 0.15", "53 0.15", "54 0.4", "6 -0.57" } }, { 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 14 16 rings", "6 15 20 23 24 26 27 rings", "6 7 8 9 10 12 13 rings", "6 9 10 15 17 19 20 rings" } } }, count { heavy-atom 27, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }