PC-Compounds ::= { { id { id cid 10345 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7 }, aid2 { 8, 4, 5, 7, 9, 4, 6, 8, 10, 11, 12, 6, 13, 14, 15, 16, 8, 17, 18 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 4, top 5, bottom 7, below 9, parity any, type tetrahedral }, tetrahedral { center 3, above 4, top 6, bottom 8, below 10, parity any, 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 }, conformers { { x { { 23016, 10, -4 }, { -951, 10, -3 }, { 1145, 10, -4 }, { -7218, 10, -4 }, { -15637, 10, -4 }, { -8121, 10, -4 }, { 4902, 10, -4 }, { 11423, 10, -4 }, { -15762, 10, -4 }, { 5442, 10, -4 }, { -1664, 10, -4 }, { -16479, 10, -4 }, { -26351, 10, -4 }, { -14367, 10, -4 }, { -2639, 10, -4 }, { -15192, 10, -4 }, { 5643, 10, -4 }, { 9293, 10, -4 } }, y { { -2859, 10, -4 }, { 10108, 10, -4 }, { -87, 10, -2 }, { 2082, 10, -4 }, { -628, 10, -4 }, { -13503, 10, -4 }, { 13307, 10, -4 }, { 193, 10, -4 }, { 18994, 10, -4 }, { -16344, 10, -4 }, { 7719, 10, -4 }, { -1816, 10, -4 }, { -1792, 10, -4 }, { 1751, 10, -4 }, { -17711, 10, -4 }, { -21023, 10, -4 }, { 15203, 10, -4 }, { 21414, 10, -4 } }, z { { 2554, 10, -4 }, { -508, 10, -4 }, { -6457, 10, -4 }, { -13343, 10, -4 }, { 8732, 10, -4 }, { 4748, 10, -4 }, { 4027, 10, -4 }, { 247, 10, -4 }, { -1592, 10, -4 }, { -12916, 10, -4 }, { -20922, 10, -4 }, { -17699, 10, -4 }, { 674, 10, -3 }, { 19341, 10, -4 }, { 13244, 10, -4 }, { 1082, 10, -4 }, { 14753, 10, -4 }, { -1845, 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 "0000286900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 204746, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12423570 1 7836241902763734789", "13024252 1 15936405611544724922", "137420 1 10761314162624907701", "16945 1 18335713740374797595", "21040471 1 18122075212256649221", "29004967 10 18342746199518756506", "369184 2 18340469102701125762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15877, 10, -2 }, { 188, 10, -2 }, { 131, 10, -2 }, { 104, 10, -2 }, { 81, 10, -2 }, { 5, 10, -2 }, { -25, 10, -2 }, { -16, 10, -2 }, { 42, 10, -2 }, { -14, 10, -2 }, { 12, 10, -2 }, { -28, 10, -2 }, { -1, 10, -2 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 340493, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 932, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 2, 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 { "4", "1 -0.57", "3 0.06", "7 0.06", "8 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 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 { "2", "1 1 acceptor", "7 2 3 4 5 6 7 8 rings" } } }, count { heavy-atom 8, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }