PC-Compounds ::= { { id { id cid 72861 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15 }, aid2 { 6, 7, 3, 25, 4, 5, 16, 6, 8, 7, 9, 10, 11, 12, 17, 13, 18, 14, 19, 15, 20, 14, 21, 15, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, 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, 20, 21, 22, 23, 24, 25 }, conformers { { x { { -25, 10, -4 }, { 204, 10, -4 }, { -7, 10, -4 }, { 12496, 10, -4 }, { -12514, 10, -4 }, { 11797, 10, -4 }, { -11835, 10, -4 }, { 25064, 10, -4 }, { -25071, 10, -4 }, { 23456, 10, -4 }, { -23508, 10, -4 }, { 36699, 10, -4 }, { -36716, 10, -4 }, { 35893, 10, -4 }, { -35934, 10, -4 }, { -9, 10, -4 }, { 25887, 10, -4 }, { -25893, 10, -4 }, { 22907, 10, -4 }, { -22979, 10, -4 }, { 46384, 10, -4 }, { -46395, 10, -4 }, { 44946, 10, -4 }, { -44998, 10, -4 }, { -7652, 10, -4 } }, y { { 15235, 10, -4 }, { -243, 10, -2 }, { -13842, 10, -4 }, { -5688, 10, -4 }, { -5702, 10, -4 }, { 8212, 10, -4 }, { 8198, 10, -4 }, { -11908, 10, -4 }, { -11946, 10, -4 }, { 15792, 10, -4 }, { 15754, 10, -4 }, { -4346, 10, -4 }, { -4405, 10, -4 }, { 9502, 10, -4 }, { 9443, 10, -4 }, { -1831, 10, -3 }, { -22696, 10, -4 }, { -22727, 10, -4 }, { 26598, 10, -4 }, { 26561, 10, -4 }, { -9259, 10, -4 }, { -9332, 10, -4 }, { 15394, 10, -4 }, { 15317, 10, -4 }, { -23951, 10, -4 } }, z { { 308, 10, -4 }, { -6217, 10, -4 }, { 3469, 10, -4 }, { 1711, 10, -4 }, { 169, 10, -3 }, { 355, 10, -4 }, { 327, 10, -4 }, { 1487, 10, -4 }, { 1506, 10, -4 }, { -1071, 10, -4 }, { -1108, 10, -4 }, { 17, 10, -4 }, { 29, 10, -4 }, { -1241, 10, -4 }, { -1261, 10, -4 }, { 13481, 10, -4 }, { 2561, 10, -4 }, { 2649, 10, -4 }, { -2094, 10, -4 }, { -214, 10, -3 }, { -111, 10, -4 }, { -68, 10, -4 }, { -2369, 10, -4 }, { -2388, 10, -4 }, { -11906, 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 "00011C9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 465034, 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 { 30501, 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 { "10062212 137 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18409457980860145882", "21501502 16 18409446943020710697", "2334 1 18410293644046282072", "23402539 116 18272642459345069940", "23402655 69 18412258411506981165", "23463225 33 18335419036962112232", "23559900 14 18272369781226337240", "238 59 15586777144646922789", "25 1 18336544906846440269", "2748010 2 18410013242811291533", "335352 9 18049722918984783740", "474 4 16879359028878643324", "5104073 3 18409730659738326649", "528886 8 18411131428962080443", "53812653 166 18341890818280286728", "54173680 148 18120375620720543171", "69090 78 18342734156377814863", "7364860 26 18196653999373942790", "8809292 202 18259991495788736459", "9709674 26 18410580603854810094" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29695, 10, -2 }, { 63, 10, -1 }, { 198, 10, -2 }, { 64, 10, -2 }, { 2, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { -99, 10, -2 }, { -17, 10, -2 }, { -1, 10, -2 }, { -16, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 665128, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1562, 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 } } } } }, 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 -0.17", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "3 0.57", "4 -0.14", "5 -0.14", "6 0.08", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "6 1 3 4 5 6 7 rings", "6 4 6 8 10 12 14 rings", "6 5 7 9 11 13 15 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 1 } } }