PC-Compounds ::= { { id { id cid 3565057 }, 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, 28, 29 }, element { cl, s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19 }, aid2 { 16, 3, 4, 7, 14, 9, 9, 12, 26, 12, 13, 17, 11, 12, 20, 21, 13, 22, 23, 24, 25, 15, 16, 17, 27, 18, 19, 19, 28, 29 }, order { single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, 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, 26, 27, 28, 29 }, conformers { { x { { 274, 10, -4 }, { 924, 10, -3 }, { 946, 10, -3 }, { 9527, 10, -4 }, { -42322, 10, -4 }, { -28438, 10, -4 }, { 21576, 10, -4 }, { 22034, 10, -4 }, { -32032, 10, -4 }, { 37506, 10, -4 }, { 3591, 10, -3 }, { 26477, 10, -4 }, { 30168, 10, -4 }, { -5193, 10, -4 }, { -12739, 10, -4 }, { -8869, 10, -4 }, { -24215, 10, -4 }, { -20345, 10, -4 }, { -28017, 10, -4 }, { 36127, 10, -4 }, { 47052, 10, -4 }, { 28698, 10, -4 }, { 45274, 10, -4 }, { 23957, 10, -4 }, { 38081, 10, -4 }, { 25948, 10, -4 }, { -9761, 10, -4 }, { -23448, 10, -4 }, { -36894, 10, -4 } }, y { { -31888, 10, -4 }, { -12941, 10, -4 }, { -27111, 10, -4 }, { -3101, 10, -4 }, { 18305, 10, -4 }, { 23086, 10, -4 }, { -9403, 10, -4 }, { 14241, 10, -4 }, { 1582, 10, -3 }, { 5003, 10, -4 }, { 19716, 10, -4 }, { 3511, 10, -4 }, { 25185, 10, -4 }, { -9682, 10, -4 }, { 1473, 10, -4 }, { -17925, 10, -4 }, { 4442, 10, -4 }, { -14957, 10, -4 }, { -3774, 10, -4 }, { -1365, 10, -4 }, { 2745, 10, -4 }, { 21115, 10, -4 }, { 24565, 10, -4 }, { 34002, 10, -4 }, { 27905, 10, -4 }, { -17407, 10, -4 }, { 7888, 10, -4 }, { -21256, 10, -4 }, { -1772, 10, -4 } }, z { { 12048, 10, -4 }, { -12595, 10, -4 }, { -15679, 10, -4 }, { -23245, 10, -4 }, { 4506, 10, -4 }, { -11813, 10, -4 }, { -1298, 10, -4 }, { -4339, 10, -4 }, { -2234, 10, -4 }, { 11349, 10, -4 }, { 14351, 10, -4 }, { 1424, 10, -4 }, { 1378, 10, -4 }, { -2923, 10, -4 }, { -6268, 10, -4 }, { 7603, 10, -4 }, { 1084, 10, -4 }, { 14955, 10, -4 }, { 11695, 10, -4 }, { 20113, 10, -4 }, { 6507, 10, -4 }, { 22499, 10, -4 }, { 17241, 10, -4 }, { 3225, 10, -4 }, { -5699, 10, -4 }, { 3446, 10, -4 }, { -14503, 10, -4 }, { 23255, 10, -4 }, { 17641, 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 "0036660100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 323238, 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 { 45775, 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 { "1100329 8 16173399527563176248", "11127187 94 10015325527693749579", "11221954 11 18342743974778990305", "11640471 11 16917344818601810364", "12077114 3 18336259132670893424", "12633257 1 18040985242214078512", "12892183 10 17968934326907961056", "13004483 165 17690266532037733994", "13134695 92 17768538187806659406", "13294875 104 17971196915226293403", "14178342 30 17748836189557155043", "14817 1 12262125943791740030", "15295992 7 18265066734109194283", "16945 1 18044664332442527166", "17349148 13 17023189344774513059", "18219364 16 17917155016862113984", "18981168 100 18056509242232750417", "21296965 12 18057889236916205814", "21475661 188 18265326210084761533", "21524375 3 18341038687999172101", "21713013 43 9799421048055880400", "21731228 192 18410004464151333170", "21731516 1 13334723657365486626", "23526113 38 17979381688420950198", "23557571 272 18263383515099086003", "23559900 14 18043269984384576783", "27216 239 18054501675940158704", "2748010 2 18116739377296562695", "4463277 69 10665529447431871993", "474 4 18342174419376695489", "7097593 13 17895180156500838160", "7364860 26 17901949643266274091", "81228 2 17974039372402543715", "90316 7 17899987328447964947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35831, 10, -2 }, { 633, 10, -2 }, { 32, 10, -1 }, { 164, 10, -2 }, { 179, 10, -2 }, { 61, 10, -2 }, { 44, 10, -2 }, { -579, 10, -2 }, { -253, 10, -2 }, { -92, 10, -2 }, { -1, 10, -1 }, { 31, 10, -2 }, { 59, 10, -2 }, { 134, 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 { 73881, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2074, 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 { 1, 32, 39, 24, 35, 36, 13, 31, 3, 26, 33, 40, 12, 19, 22, 16, 23, 38, 18, 29, 37, 27, 4, 17, 42, 10, 15, 41, 21, 8, 11, 34, 28, 2, 6, 5, 20, 9, 25, 30, 14, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.06", "12 0.63", "13 0.25", "14 -0.01", "15 -0.15", "16 0.18", "17 0.13", "18 -0.15", "19 -0.15", "2 1.45", "26 0.42", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "4 -0.65", "5 -0.52", "6 -0.52", "7 -0.79", "8 -0.7", "9 0.91" } }, { 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 { 46, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 8 10 11 12 13 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 3 } } }