PC-Compound ::= { id { id cid 4059 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13 }, aid2 { 5, 6, 4, 26, 7, 27, 5, 7, 14, 15, 16, 8, 9, 17, 18, 10, 11, 12, 19, 13, 20, 21, 22, 23, 13, 24, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 14, 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, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, conformers { { x { { -4414, 10, -4 }, { -25118, 10, -4 }, { -46202, 10, -4 }, { -26193, 10, -4 }, { -12184, 10, -4 }, { 9127, 10, -4 }, { -33327, 10, -4 }, { 1671, 10, -3 }, { 15192, 10, -4 }, { 30493, 10, -4 }, { 10317, 10, -4 }, { 28975, 10, -4 }, { 36625, 10, -4 }, { -32118, 10, -4 }, { -7784, 10, -4 }, { -12757, 10, -4 }, { -27994, 10, -4 }, { -34627, 10, -4 }, { 969, 10, -3 }, { 36599, 10, -4 }, { 17649, 10, -4 }, { 2996, 10, -4 }, { 5281, 10, -4 }, { 33766, 10, -4 }, { 47359, 10, -4 }, { -19583, 10, -4 }, { -44899, 10, -4 } }, y { { -462, 10, -4 }, { 3971, 10, -4 }, { 3924, 10, -4 }, { -6421, 10, -4 }, { -11295, 10, -4 }, { -1205, 10, -4 }, { -706, 10, -4 }, { 10375, 10, -4 }, { -1372, 10, -3 }, { 9431, 10, -4 }, { 23859, 10, -4 }, { -14663, 10, -4 }, { -3089, 10, -4 }, { -14473, 10, -4 }, { -15293, 10, -4 }, { -19212, 10, -4 }, { 7839, 10, -4 }, { -8302, 10, -4 }, { -22979, 10, -4 }, { 1835, 10, -3 }, { 31915, 10, -4 }, { 24893, 10, -4 }, { 25321, 10, -4 }, { -24405, 10, -4 }, { -3825, 10, -4 }, { 11028, 10, -4 }, { 10617, 10, -4 } }, z { { 4165, 10, -4 }, { -14114, 10, -4 }, { 3894, 10, -4 }, { -4356, 10, -4 }, { -835, 10, -4 }, { 2264, 10, -4 }, { 7827, 10, -4 }, { 844, 10, -4 }, { 1774, 10, -4 }, { -1082, 10, -4 }, { 1351, 10, -4 }, { -152, 10, -4 }, { -158, 10, -3 }, { -8821, 10, -4 }, { -10068, 10, -4 }, { 6723, 10, -4 }, { 12119, 10, -4 }, { 15592, 10, -4 }, { 3131, 10, -4 }, { -221, 10, -3 }, { 215, 10, -4 }, { -6727, 10, -4 }, { 10964, 10, -4 }, { -472, 10, -4 }, { -3063, 10, -4 }, { -10349, 10, -4 }, { -304, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000FDB00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 38299, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30459, 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 { "10130415 120 18408599249747190650", "10980938 120 18410007762812868894", "11031198 65 18260274083114302430", "11471102 20 18410009944281617903", "12932764 1 17749659762136104555", "14144814 61 18342458144668057099", "15442244 35 18269841904270829328", "15775835 57 18410578430511265439", "16945 1 18411414033947725938", "17844478 74 17821730524649068757", "18186145 218 18409727365561895086", "20339313 130 18341619195958319042", "20606313 2 18410856572841241554", "20645477 70 18411699846441161199", "20871998 22 18127415553724600094", "23402655 69 18413387622754299189", "25 1 18334858337698433898", "74978 22 18200591518127197623", "84936 182 17700412760877295224", "9939556 21 18129941307562725295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24993, 10, -2 }, { 694, 10, -2 }, { 172, 10, -2 }, { 81, 10, -2 }, { 544, 10, -2 }, { 67, 10, -2 }, { 13, 10, -2 }, { -19, 10, -2 }, { -14, 10, -2 }, { -122, 10, -2 }, { -4, 10, -2 }, { 5, 10, -1 }, { 4, 10, -2 }, { -4, 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 { 506621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1468, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 87, 11, 84, 1, 85, 91, 76, 51, 31, 82, 38, 93, 40, 34, 95, 54, 53, 89, 45, 86, 15, 79, 69, 71, 94, 27, 83, 16, 97, 78, 57, 12, 65, 44, 47, 67, 13, 92, 61, 30, 29, 18, 2, 66, 10, 81, 98, 77, 52, 6, 43, 96, 25, 28, 88, 55, 22, 3, 90, 26, 68, 59, 19, 64, 60, 49, 4, 14, 42, 70, 62, 23, 80, 73, 74, 36, 50, 24, 72, 33, 48, 8, 32, 63, 20, 7, 56, 46, 21, 39, 37, 75, 9, 41, 58, 35, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.36", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.15", "19 0.15", "2 -0.68", "20 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "3 -0.68", "4 0.28", "5 0.28", "6 0.08", "7 0.28", "8 -0.14", "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, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "6 6 8 9 10 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }