PC-Compounds ::= { { id { id cid 70192136 }, 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 }, element { n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 13, 14, 15, 16, 17, 18 }, aid2 { 2, 9, 13, 10, 14, 11, 14, 12, 13, 10, 17, 12, 18, 15, 18, 16, 17, 12, 15, 11, 16, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, 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, 20, 21, 22, 23, 24 }, conformers { { x { { -5937, 10, -4 }, { 6268, 10, -4 }, { 23717, 10, -4 }, { -23347, 10, -4 }, { 16627, 10, -4 }, { -39322, 10, -4 }, { -29982, 10, -4 }, { 40161, 10, -4 }, { -16326, 10, -4 }, { 16698, 10, -4 }, { 27419, 10, -4 }, { -2702, 10, -3 }, { -10627, 10, -4 }, { 10978, 10, -4 }, { -17811, 10, -4 }, { 39501, 10, -4 }, { 2885, 10, -3 }, { -39846, 10, -4 }, { -4365, 10, -4 }, { 4725, 10, -4 }, { -9896, 10, -4 }, { 48584, 10, -4 }, { 29742, 10, -4 }, { -49477, 10, -4 } }, y { { -7503, 10, -4 }, { -7565, 10, -4 }, { -13296, 10, -4 }, { -13023, 10, -4 }, { 9399, 10, -4 }, { 2151, 10, -4 }, { 15508, 10, -4 }, { 1242, 10, -3 }, { 221, 10, -4 }, { 18, 10, -3 }, { -3527, 10, -4 }, { -3387, 10, -4 }, { -15268, 10, -4 }, { -15489, 10, -4 }, { 9804, 10, -4 }, { 2982, 10, -4 }, { 15004, 10, -4 }, { 11389, 10, -4 }, { -22351, 10, -4 }, { -22642, 10, -4 }, { 13054, 10, -4 }, { 988, 10, -4 }, { 22613, 10, -4 }, { 16168, 10, -4 } }, z { { -2253, 10, -4 }, { 2419, 10, -4 }, { 15054, 10, -4 }, { -15029, 10, -4 }, { -11545, 10, -4 }, { -4755, 10, -4 }, { 13396, 10, -4 }, { -5833, 10, -4 }, { 2099, 10, -4 }, { -1801, 10, -4 }, { 6157, 10, -4 }, { -5986, 10, -4 }, { -12519, 10, -4 }, { 12551, 10, -4 }, { 11933, 10, -4 }, { 3863, 10, -4 }, { -12832, 10, -4 }, { 5081, 10, -4 }, { -17786, 10, -4 }, { 17732, 10, -4 }, { 18539, 10, -4 }, { 9396, 10, -4 }, { -20512, 10, -4 }, { 6526, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F0C0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 309374, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52015, 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 15791731905668515586", "10498660 4 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100 18045807790613623492", "22854114 59 17168147853261476361", "23048698 100 18261106348933951595", "23402539 116 17346307189851037732", "23526113 38 15410905037076875838", "23557571 272 16916211325118954867", "23559900 14 16988847164290484062", "2748010 2 17200203118911983331", "3472631 163 18060420226726432761", "4340502 62 17749400260807874467", "474 4 18114746048535609964", "633830 44 18188218688437097580", "77492 1 18410846664040589746", "8272917 22 18041561308981544035", "88987 49 17703778224034944779", "9981440 41 17476069607142876616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33058, 10, -2 }, { 726, 10, -2 }, { 162, 10, -2 }, { 143, 10, -2 }, { 7, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { -301, 10, -2 }, { 7, 10, -2 }, { -7, 10, -2 }, { -1, 10, -2 }, { 5, 10, -2 }, { 14, 10, -2 }, { -186, 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 { 760134, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 5, 3, 6, 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 { "24", "1 0.3", "10 0.11", "11 0.23", "12 0.48", "13 0.04", "14 0.04", "15 0.16", "16 0.16", "17 0.47", "18 0.47", "19 0.15", "2 0.3", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.62", "8 -0.62", "9 -0.15" } }, { 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 { 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 { "10", "3 1 4 13 cation", "3 2 3 14 cation", "3 2 5 10 cation", "3 4 6 12 cation", "3 5 8 17 cation", "3 6 7 18 cation", "5 1 4 9 12 13 rings", "5 2 3 10 11 14 rings", "6 5 8 10 11 16 17 rings", "6 6 7 9 12 15 18 rings" } } }, count { heavy-atom 18, 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 1 } } }