PC-Compounds ::= { { id { id cid 18546323 }, 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, 30, 31, 32, 33 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17 }, aid2 { 18, 33, 18, 4, 6, 19, 5, 9, 8, 10, 7, 11, 13, 15, 18, 20, 21, 12, 22, 14, 23, 16, 24, 14, 26, 17, 25, 27, 28, 29, 30, 17, 31, 32 }, order { single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 29, 30, 31, 32, 33 }, conformers { { x { { -296, 10, -2 }, { -29509, 10, -4 }, { 3454, 10, -4 }, { -6934, 10, -4 }, { -19576, 10, -4 }, { 17486, 10, -4 }, { 25918, 10, -4 }, { -2249, 10, -3 }, { -4474, 10, -4 }, { -29757, 10, -4 }, { 22891, 10, -4 }, { -14654, 10, -4 }, { 39756, 10, -4 }, { -27297, 10, -4 }, { 204, 10, -2 }, { 36729, 10, -4 }, { 4516, 10, -3 }, { -27503, 10, -4 }, { 265, 10, -4 }, { -30244, 10, -4 }, { -13698, 10, -4 }, { 5187, 10, -4 }, { -39666, 10, -4 }, { 16588, 10, -4 }, { 46471, 10, -4 }, { -12758, 10, -4 }, { -35229, 10, -4 }, { 15122, 10, -4 }, { 13548, 10, -4 }, { 28313, 10, -4 }, { 40939, 10, -4 }, { 55934, 10, -4 }, { -32849, 10, -4 } }, y { { 31294, 10, -4 }, { 17556, 10, -4 }, { 2313, 10, -4 }, { -7148, 10, -4 }, { -4298, 10, -4 }, { 1038, 10, -4 }, { 10767, 10, -4 }, { 8848, 10, -4 }, { -19497, 10, -4 }, { -13795, 10, -4 }, { -10111, 10, -4 }, { -28995, 10, -4 }, { 9346, 10, -4 }, { -26144, 10, -4 }, { 22811, 10, -4 }, { -11532, 10, -4 }, { -1804, 10, -4 }, { 19351, 10, -4 }, { 11929, 10, -4 }, { 749, 10, -3 }, { 12737, 10, -4 }, { -21921, 10, -4 }, { -11708, 10, -4 }, { -17729, 10, -4 }, { 16837, 10, -4 }, { -38588, 10, -4 }, { -33532, 10, -4 }, { 29224, 10, -4 }, { 1988, 10, -3 }, { 28831, 10, -4 }, { -20183, 10, -4 }, { -2903, 10, -4 }, { 38104, 10, -4 } }, z { { -7331, 10, -4 }, { 10743, 10, -4 }, { -21, 10, -4 }, { 744, 10, -4 }, { -4415, 10, -4 }, { -982, 10, -4 }, { 4385, 10, -4 }, { -10889, 10, -4 }, { 6747, 10, -4 }, { -3571, 10, -4 }, { -739, 10, -3 }, { 759, 10, -3 }, { 3345, 10, -4 }, { 2432, 10, -4 }, { 11293, 10, -4 }, { -843, 10, -3 }, { -3063, 10, -4 }, { -119, 10, -3 }, { 56, 10, -3 }, { -18541, 10, -4 }, { -16145, 10, -4 }, { 11086, 10, -4 }, { -7518, 10, -4 }, { -11893, 10, -4 }, { 7456, 10, -4 }, { 12318, 10, -4 }, { 3108, 10, -4 }, { 4159, 10, -4 }, { 19318, 10, -4 }, { 15896, 10, -4 }, { -13471, 10, -4 }, { -3888, 10, -4 }, { -1061, 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 "011AFE9300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 615969, 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 { 35578, 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 { "10165383 225 18045509607813328453", "10366900 7 18196653119195537630", "10608611 8 18341327894254710072", "1100329 8 16683733481639968816", "11578080 2 16056014953101202083", "12173636 292 18335980883277873927", "12403259 226 18198621232013546090", "12500047 106 18336826403445667678", "12730499 353 17903078837882777837", "13294875 104 18049981325845225864", "13464514 151 18197779890822375518", "14123255 52 18191865613624298685", "14178342 30 18260540147954232850", "14223421 5 18268428125722932328", "15219456 202 18270116962867242242", "18186145 218 18341613651208306876", "18219364 16 18338242535752226465", "19049666 15 18413106177947887058", "19591789 44 17904485099482779181", "200 152 17489027179233692807", "20510252 161 18337669831954092411", "20600515 1 17173469657091051171", "20645477 56 18409735040673571909", "20645477 70 17274829004671969318", "21524375 3 18268148665386460029", "22182937 141 18342464711968555889", "22802520 49 18343299309707559312", "23402539 116 18340481292066777455", "23419403 2 16097933000660593751", "23557571 272 18118398681601998235", "23558518 356 18261677072567110577", "23559900 14 18265607865755417004", "23845131 108 18119257156367058193", "25 1 18196935470034139068", "3084891 72 18053097329045225112", "5104073 3 18413105070315628978", "6049 1 18270967963312981808", "7399639 24 17912917580937646458", "81228 2 18115310119359243179", "8809292 202 18412829062378760520", "9709674 26 18342177799584516358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35371, 10, -2 }, { 742, 10, -2 }, { 32, 10, -1 }, { 1, 10, 0 }, { 541, 10, -2 }, { 73, 10, -2 }, { 3, 10, -2 }, { 77, 10, -2 }, { -68, 10, -2 }, { -34, 10, -1 }, { 49, 10, -2 }, { -2, 10, -2 }, { 15, 10, -2 }, { 129, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 754648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1959, 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, 84, 39, 22, 61, 33, 53, 49, 34, 47, 75, 45, 67, 69, 38, 27, 78, 5, 26, 77, 24, 57, 86, 56, 55, 29, 3, 42, 52, 79, 66, 2, 19, 71, 16, 11, 9, 23, 70, 48, 28, 43, 21, 44, 17, 32, 14, 8, 81, 82, 41, 74, 30, 80, 15, 18, 50, 68, 35, 46, 54, 51, 40, 63, 83, 13, 60, 73, 10, 36, 20, 72, 76, 64, 85, 4, 12, 7, 59, 62, 37, 25, 58, 6, 31, 65 } } } } }, 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 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 0.66", "19 0.4", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.6", "31 0.15", "32 0.15", "33 0.5", "4 0.1", "5 -0.14", "6 0.1", "7 -0.14", "8 0.2", "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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 18 anion", "6 4 5 9 10 12 14 rings", "6 6 7 11 13 16 17 rings" } } }, count { heavy-atom 18, 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 } } }