PC-Compounds ::= { { id { id cid 57434466 }, 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 }, element { s, s, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 11, 3, 4, 5, 9, 28, 8, 12, 8, 10, 13, 10, 14, 20, 12, 16, 17, 15, 21, 15, 22, 23, 18, 24, 19, 25, 19, 26, 27 }, order { single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, 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 }, conformers { { x { { 19506, 10, -4 }, { -40803, 10, -4 }, { -4392, 10, -3 }, { -34618, 10, -4 }, { -52837, 10, -4 }, { 13393, 10, -4 }, { -569, 10, -3 }, { 8362, 10, -4 }, { -28828, 10, -4 }, { -15253, 10, -4 }, { 32428, 10, -4 }, { 27189, 10, -4 }, { -9702, 10, -4 }, { -3284, 10, -3 }, { -23278, 10, -4 }, { 46211, 10, -4 }, { 36079, 10, -4 }, { 54789, 10, -4 }, { 49811, 10, -4 }, { -12139, 10, -4 }, { -2792, 10, -4 }, { -43351, 10, -4 }, { -2641, 10, -3 }, { 50169, 10, -4 }, { 32298, 10, -4 }, { 65492, 10, -4 }, { 56635, 10, -4 }, { -50622, 10, -4 } }, y { { -17164, 10, -4 }, { 11436, 10, -4 }, { 13189, 10, -4 }, { 2382, 10, -3 }, { 6391, 10, -4 }, { 6936, 10, -4 }, { -8185, 10, -4 }, { -4903, 10, -4 }, { -1235, 10, -4 }, { 1942, 10, -4 }, { -5881, 10, -4 }, { 6534, 10, -4 }, { -21491, 10, -4 }, { -14543, 10, -4 }, { -2467, 10, -3 }, { -7872, 10, -4 }, { 1732, 10, -3 }, { 2967, 10, -4 }, { 15409, 10, -4 }, { 12309, 10, -4 }, { -29816, 10, -4 }, { -1727, 10, -3 }, { -35025, 10, -4 }, { -17558, 10, -4 }, { 27083, 10, -4 }, { 164, 10, -3 }, { 23725, 10, -4 }, { 20063, 10, -4 } }, z { { 383, 10, -3 }, { 407, 10, -4 }, { 1636, 10, -3 }, { -4096, 10, -4 }, { -6019, 10, -4 }, { -303, 10, -3 }, { -872, 10, -4 }, { -414, 10, -4 }, { -554, 10, -4 }, { -115, 10, -4 }, { 2098, 10, -4 }, { -1631, 10, -4 }, { -2067, 10, -4 }, { -1749, 10, -4 }, { -2503, 10, -4 }, { 3908, 10, -4 }, { -3611, 10, -4 }, { 1884, 10, -4 }, { -1827, 10, -4 }, { 93, 10, -3 }, { -2969, 10, -4 }, { -2044, 10, -4 }, { -3475, 10, -4 }, { 6805, 10, -4 }, { -6512, 10, -4 }, { 3233, 10, -4 }, { -3357, 10, -4 }, { 18603, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C616200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 416261, 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 { 40725, 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 { "10014705 185 18334853931114476007", "11089746 13 17917421043353079056", "11405975 8 18335698351976702090", "12107183 9 18047744910815664490", "12236239 1 18260543445998583474", "12390115 104 18269854110536248883", "12500047 106 18343014519079503442", "12596602 18 16660368103324859264", "12633257 1 18261380136225384850", "12644460 14 17968090876972653434", "12916748 109 18412832369519246823", "13167823 11 18336261344848342378", "13675066 3 17676211247001965799", "14251764 75 17055014502651113553", "15042514 8 18123191474816958343", "15188451 53 15575291994602357361", "15196674 1 18409165545585701774", "15209294 21 18335420179280988276", "15239154 128 18407760356713888692", "15880784 105 13696167209833589909", "1741750 31 18343869913477331355", "204376 136 18411984620564204043", "20645477 56 18408887325993527205", "20645477 70 16773525369542769078", "21065198 48 18334570287358999138", "21065198 57 18337952393779152710", "21236236 1 18341612659646199271", "21267235 1 18336552719508528886", "21421861 104 17751065935003815562", "21524375 3 18342454812322256375", "23402539 116 18272644671010523918", "23402655 69 18410855499505593110", "23557571 272 18130515239589292942", "23559900 14 18130792209931696390", "245318 6 16376645931670494860", "300161 21 18411411839277485912", "335352 9 18409446956570660398", "350125 39 18340490083816865715", "3545911 37 18412546504896101070", "4214541 1 18410572915905093558", "465052 167 7925621232913682817", "474 4 17822012059813317748", "5104073 3 18335699481500250002", "542803 24 17775005682493549465", "543358 83 18409166602453644266", "573450 72 18337099164018429618", "59755656 215 18341900637282257958", "633830 44 17967531315959450570", "77779 3 18337390543305704222", "9709674 26 18411142471803812870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37612, 10, -2 }, { 1174, 10, -2 }, { 233, 10, -2 }, { 78, 10, -2 }, { 296, 10, -2 }, { 27, 10, -2 }, { -17, 10, -2 }, { -544, 10, -2 }, { -61, 10, -2 }, { -139, 10, -2 }, { 12, 10, -2 }, { -45, 10, -2 }, { -14, 10, -2 }, { -76, 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 { 807207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 209, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.15", "11 0.04", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.49", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.5", "3 -0.68", "4 -0.65", "5 -0.65", "6 -0.57", "7 0.05", "8 0.33", "9 -0.01" } }, { 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 { 2, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "4 2 3 4 5 anion", "5 1 6 8 11 12 rings", "6 11 12 16 17 18 19 rings", "6 7 9 10 13 14 15 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 1 } } }