PC-Compounds ::= { { id { id cid 3171 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14 }, aid2 { 7, 23, 12, 24, 13, 25, 15, 26, 12, 8, 20, 21, 8, 9, 16, 12, 17, 10, 11, 13, 18, 14, 19, 15, 15, 22 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 12, below 17, 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 }, conformers { { x { { 18471, 10, -4 }, { 30438, 10, -4 }, { -32452, 10, -4 }, { -3787, 10, -3 }, { 21756, 10, -4 }, { 17916, 10, -4 }, { 12902, 10, -4 }, { 22845, 10, -4 }, { -76, 10, -3 }, { -10367, 10, -4 }, { -3246, 10, -4 }, { 24745, 10, -4 }, { -22927, 10, -4 }, { -15805, 10, -4 }, { -25646, 10, -4 }, { 11604, 10, -4 }, { 32697, 10, -4 }, { -8255, 10, -4 }, { 426, 10, -3 }, { 24961, 10, -4 }, { 16656, 10, -4 }, { -17862, 10, -4 }, { 27018, 10, -4 }, { 31691, 10, -4 }, { -28793, 10, -4 }, { -43417, 10, -4 } }, y { { 3146, 10, -4 }, { 14029, 10, -4 }, { -16417, 10, -4 }, { 10645, 10, -4 }, { 4319, 10, -4 }, { -1931, 10, -3 }, { -607, 10, -3 }, { -8566, 10, -4 }, { -1612, 10, -4 }, { -11166, 10, -4 }, { 11893, 10, -4 }, { 3667, 10, -4 }, { -7065, 10, -4 }, { 15993, 10, -4 }, { 6514, 10, -4 }, { -15394, 10, -4 }, { -11363, 10, -4 }, { -21737, 10, -4 }, { 19436, 10, -4 }, { -21512, 10, -4 }, { -27807, 10, -4 }, { 26586, 10, -4 }, { -452, 10, -4 }, { 21861, 10, -4 }, { -25263, 10, -4 }, { 2783, 10, -4 } }, z { { -212, 10, -2 }, { 1845, 10, -4 }, { 2984, 10, -4 }, { 63, 10, -2 }, { 20402, 10, -4 }, { 8386, 10, -4 }, { -11797, 10, -4 }, { -297, 10, -4 }, { -6933, 10, -4 }, { -4205, 10, -4 }, { -5353, 10, -4 }, { 8543, 10, -4 }, { 271, 10, -4 }, { -88, 10, -3 }, { 1934, 10, -4 }, { -1746, 10, -3 }, { -421, 10, -3 }, { -5563, 10, -4 }, { -7491, 10, -4 }, { 1542, 10, -3 }, { 2898, 10, -4 }, { 395, 10, -4 }, { -24128, 10, -4 }, { 7617, 10, -4 }, { 1268, 10, -4 }, { 7748, 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 "00000C6300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 320096, 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 { 50813, 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 { "107287 299 17346604096729528564", "10857977 72 18413109489372739181", "11031198 65 15841834451633827732", "12251169 10 18338510824883393530", "12326174 3 15912488970288025022", "12382932 28 18410572894498841921", "12696612 119 18343295994145904400", "12932764 1 18335427811627777437", "13538477 17 18187378609686918799", "15219456 202 17775292659492061110", "15775835 57 18412547582816848034", "16945 1 18189325793007967805", "17804303 29 18048880688920583478", "18186145 218 17416976010988890649", "20361792 2 16009307600374375094", "20528008 55 18271518724323374757", "20559304 39 17968672526802023181", "20653085 51 10735879508174529535", "20671657 53 11603093887335566338", "20715346 28 17846509140241298815", "21501925 9 18337954618645941695", "22445834 79 17969501494092252211", "23175994 123 16772407114693446334", "23388829 49 17982157122373361991", "2748010 2 18271817808634227543", "369184 2 18339071606131505397", "549884 4 12463566313785903674", "7364860 26 18270123392449303798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27437, 10, -2 }, { 517, 10, -2 }, { 167, 10, -2 }, { 134, 10, -2 }, { 196, 10, -2 }, { 17, 10, -2 }, { -11, 10, -2 }, { -45, 10, -2 }, { 147, 10, -2 }, { 33, 10, -2 }, { 2, 10, -1 }, { -114, 10, -2 }, { -8, 10, -2 }, { 7, 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 { 575525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1543, 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 { 3, 38, 20, 30, 12, 26, 36, 6, 23, 31, 37, 15, 34, 19, 5, 16, 10, 27, 24, 13, 35, 7, 18, 32, 29, 11, 33, 9, 22, 17, 2, 28, 14, 4, 21, 8, 1, 25 } } } } }, 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 -0.68", "10 -0.15", "11 -0.15", "12 0.66", "13 0.08", "14 -0.15", "15 0.08", "18 0.15", "19 0.15", "2 -0.65", "20 0.36", "21 0.36", "22 0.15", "23 0.4", "24 0.5", "25 0.45", "26 0.45", "3 -0.53", "4 -0.53", "5 -0.57", "6 -0.99", "7 0.42", "8 0.33", "9 -0.14" } }, { 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 { 3, 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", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 5 12 anion", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 10 } } }