PC-Compounds ::= { { id { id cid 10342160 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { i, i, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 13, 13 }, aid2 { 10, 11, 9, 19, 14, 15, 7, 8, 12, 11, 16, 10, 17, 10, 11, 13, 18, 14, 15 }, order { single, single, single, single, triple, triple, double, single, single, single, single, double, single, single, double, double, single, single, single } }, 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 }, conformers { { x { { 28868, 10, -4 }, { 2936, 10, -3 }, { 39591, 10, -4 }, { -49757, 10, -4 }, { -21312, 10, -4 }, { -975, 10, -4 }, { 5934, 10, -4 }, { 5733, 10, -4 }, { 26261, 10, -4 }, { 19351, 10, -4 }, { 19552, 10, -4 }, { -15179, 10, -4 }, { -25439, 10, -4 }, { -38848, 10, -4 }, { -23141, 10, -4 }, { 624, 10, -4 }, { 268, 10, -4 }, { -1732, 10, -3 }, { 42525, 10, -4 } }, y { { -30582, 10, -4 }, { 30425, 10, -4 }, { -238, 10, -4 }, { 588, 10, -4 }, { -1447, 10, -4 }, { 34, 10, -3 }, { 12318, 10, -4 }, { -11831, 10, -4 }, { -45, 10, -4 }, { -12025, 10, -4 }, { 12127, 10, -4 }, { 545, 10, -4 }, { 157, 10, -4 }, { 392, 10, -4 }, { -723, 10, -4 }, { 21772, 10, -4 }, { -21133, 10, -4 }, { 1136, 10, -4 }, { -9502, 10, -4 } }, z { { -246, 10, -4 }, { 1354, 10, -4 }, { 2883, 10, -4 }, { -9249, 10, -4 }, { 25106, 10, -4 }, { -6116, 10, -4 }, { -429, 10, -3 }, { -4923, 10, -4 }, { -79, 10, -4 }, { -1905, 10, -4 }, { -1272, 10, -4 }, { -9249, 10, -4 }, { -392, 10, -4 }, { -529, 10, -3 }, { 13668, 10, -4 }, { -5241, 10, -4 }, { -6367, 10, -4 }, { -19915, 10, -4 }, { 3309, 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 "009DCF1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 331934, 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 { 30446, 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 { "10366900 7 18114185224311204492", "11471102 20 18410289220646633908", "11471102 22 18335710429076318682", "12236239 1 17632573855647240143", "12403259 327 16661467666560938040", "13140716 1 18266445702416583650", "15375358 24 17821725065603282029", "16945 1 18411426111474870670", "17357990 137 17345777216730231776", "1813 80 17915191113602809198", "19049666 15 17895751773191834149", "200 152 18202558480410799175", "20201158 50 18113337487908559251", "20279233 1 17894635837640916147", "204376 136 18122627412213208604", "20559304 39 16774076245820900502", "20645477 70 18334289868500995414", "21524375 3 17987239026589233588", "22096605 113 18339640139537351085", "2255824 54 18342739615740346702", "23048698 100 18130788992278212645", "23402539 116 16588292896253362855", "23526113 38 18114460046267451338", "23557571 272 17023179375859650454", "23559900 14 18410567362365005043", "474 4 18270958080646364568", "495365 180 18336535118458048505", "7364860 26 18412259537093991022", "7615 1 17703518700957772865", "77492 1 17704357662663000221", "81228 2 17255960075152974262", "8272917 22 18412263921696463645" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31673, 10, -2 }, { 737, 10, -2 }, { 294, 10, -2 }, { 125, 10, -2 }, { 716, 10, -2 }, { 5, 10, -2 }, { 85, 10, -2 }, { -14, 10, -2 }, { -39, 10, -2 }, { -559, 10, -2 }, { 3, 10, -2 }, { 129, 10, -2 }, { 3, 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 { 621641, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1945, 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 "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, 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 -0.08", "10 0.08", "11 0.08", "12 -0.18", "13 0.13", "14 0.49", "15 0.49", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.08", "3 -0.53", "4 -0.56", "5 -0.56", "6 0.03", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 1, 10, 0 } }, { 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 { "6", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }