PC-Compounds ::= { { id { id cid 5354284 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13 }, aid2 { 7, 14, 8, 21, 12, 22, 14, 6, 7, 8, 10, 13, 9, 11, 12, 15, 14, 16, 12, 17, 18, 19, 20 }, order { single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -11532, 10, -4 }, { 12975, 10, -4 }, { 36171, 10, -4 }, { -34389, 10, -4 }, { -143, 10, -4 }, { -13255, 10, -4 }, { 297, 10, -4 }, { 12061, 10, -4 }, { 12327, 10, -4 }, { -24339, 10, -4 }, { 24202, 10, -4 }, { 24334, 10, -4 }, { -1467, 10, -3 }, { -24039, 10, -4 }, { 12247, 10, -4 }, { -34218, 10, -4 }, { 33661, 10, -4 }, { -10118, 10, -4 }, { -10125, 10, -4 }, { -25176, 10, -4 }, { 22316, 10, -4 }, { 34375, 10, -4 } }, y { { -16286, 10, -4 }, { 25822, 10, -4 }, { -15394, 10, -4 }, { -16883, 10, -4 }, { 5325, 10, -4 }, { 11953, 10, -4 }, { -8624, 10, -4 }, { 12213, 10, -4 }, { -15706, 10, -4 }, { 4413, 10, -4 }, { 5252, 10, -4 }, { -8685, 10, -4 }, { 2691, 10, -3 }, { -10311, 10, -4 }, { -26571, 10, -4 }, { 8924, 10, -4 }, { 10626, 10, -4 }, { 31278, 10, -4 }, { 31276, 10, -4 }, { 30045, 10, -4 }, { 2852, 10, -3 }, { -24954, 10, -4 } }, z { { -4, 10, -4 }, { 11, 10, -4 }, { 5, 10, -4 }, { 17, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { -7, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { 7, 10, -4 }, { -8951, 10, -4 }, { 8951, 10, -4 }, { -6, 10, -4 }, { 13, 10, -4 }, { 4, 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 "0051B32C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 454693, 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 { 25398, 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 { "10967382 1 18122625225742025829", "11206711 2 18408606933116499327", "11471102 20 18337949090827931007", "12032990 46 18410860957744836142", "12382932 28 18124309415873997272", "12423570 1 8168105500157693129", "13140716 1 18411423912335778745", "13380535 76 17980475668431041757", "161256 15 18339360884821355596", "16945 1 18410575037450093671", "17990270 104 18410009965925305010", "193761 8 18410856563940525317", "19973954 147 18410855464433828013", "20588541 1 17910111313599119404", "20645477 70 18266452295170998767", "20871998 184 18201717306169777079", "21501502 16 18410581686043864500", "2334 1 18266459982771561485", "23402539 116 18126551328762962813", "23463225 33 18338801216386348799", "23552423 10 18334015029179938229", "23559900 14 17982449288262930030", "241688 4 18408885126812289065", "2748010 2 18338512057755428165", "5084963 1 18273215300333795824", "528886 8 17978504239571356664", "54173680 148 18194402191112513882", "5493415 88 18411414003587607834", "7364860 26 18270119161927447072", "8809292 202 18333455326391026707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26464, 10, -2 }, { 451, 10, -2 }, { 263, 10, -2 }, { 59, 10, -2 }, { 76, 10, -2 }, { 121, 10, -2 }, { 0, 10, 0 }, { -204, 10, -2 }, { 0, 10, 0 }, { -72, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 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 { 579112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1437, 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 { "19", "1 -0.23", "10 -0.14", "11 -0.15", "12 0.08", "13 0.14", "14 0.71", "15 0.15", "16 0.15", "17 0.15", "2 -0.53", "21 0.45", "22 0.45", "3 -0.53", "4 -0.57", "5 0.03", "6 -0.17", "7 0.08", "8 0.08", "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 { 0, 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 { "5", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 1 5 6 7 10 14 rings", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 14, 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 33 } } }