PC-Compounds ::= { { id { id cid 10611195 }, 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 }, element { f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 14, 10, 6, 10, 20, 7, 8, 7, 11, 12, 9, 10, 15, 16, 13, 21, 14, 22, 14, 17, 23, 18, 24, 19, 25, 19, 26, 27 }, order { single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, 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, 23, 24, 25, 26, 27 }, conformers { { x { { 52817, 10, -4 }, { 44353, 10, -4 }, { -14837, 10, -4 }, { 7308, 10, -4 }, { -1362, 10, -4 }, { 16762, 10, -4 }, { 12288, 10, -4 }, { -10205, 10, -4 }, { -24551, 10, -4 }, { -6228, 10, -4 }, { 30394, 10, -4 }, { 21738, 10, -4 }, { 39714, 10, -4 }, { 35394, 10, -4 }, { -3142, 10, -3 }, { -31095, 10, -4 }, { -44933, 10, -4 }, { -44609, 10, -4 }, { -51527, 10, -4 }, { 1058, 10, -3 }, { 33837, 10, -4 }, { 18523, 10, -4 }, { -26369, 10, -4 }, { -25791, 10, -4 }, { -50321, 10, -4 }, { -49746, 10, -4 }, { -62048, 10, -4 } }, y { { 4324, 10, -4 }, { -21648, 10, -4 }, { 25378, 10, -4 }, { 19193, 10, -4 }, { -7457, 10, -4 }, { 8907, 10, -4 }, { -4295, 10, -4 }, { 2049, 10, -4 }, { -1615, 10, -4 }, { 16724, 10, -4 }, { 11915, 10, -4 }, { -14603, 10, -4 }, { 1556, 10, -4 }, { -11692, 10, -4 }, { -3329, 10, -4 }, { -333, 10, -3 }, { -6783, 10, -4 }, { -6785, 10, -4 }, { -851, 10, -3 }, { 28808, 10, -4 }, { 22214, 10, -4 }, { -24983, 10, -4 }, { -2002, 10, -4 }, { -2005, 10, -4 }, { -8125, 10, -4 }, { -813, 10, -3 }, { -112, 10, -2 } }, z { { 537, 10, -4 }, { -359, 10, -4 }, { -955, 10, -4 }, { 276, 10, -4 }, { -396, 10, -4 }, { 219, 10, -4 }, { -249, 10, -4 }, { -178, 10, -4 }, { 15, 10, -4 }, { -234, 10, -4 }, { 496, 10, -4 }, { -446, 10, -4 }, { 299, 10, -4 }, { -18, 10, -3 }, { -11974, 10, -4 }, { 12185, 10, -4 }, { -11794, 10, -4 }, { 12364, 10, -4 }, { 375, 10, -4 }, { 408, 10, -4 }, { 838, 10, -4 }, { -788, 10, -4 }, { -21504, 10, -4 }, { 21576, 10, -4 }, { -21128, 10, -4 }, { 21838, 10, -4 }, { 516, 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 "00A1E9FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 538498, 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 { 30477, 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 { "11471102 20 18409165553848471836", "11796584 16 16733255790071072234", "11806522 49 18409165511088657508", "12032990 46 18335423456319942496", "12107183 9 17198002699312344195", "12236239 1 17775288296375136683", "12553582 1 18342172284540215238", "12596602 18 16988562454470482147", "13140716 1 18051410961845065024", "13544653 18 18408044004796208733", "13760787 5 18411140268131532061", "13862211 1 18410851075325605994", "14252887 29 18201728340267801358", "14386348 63 18041000669625582507", "15196674 1 18338797819162260620", "15375462 189 18131353033095207641", "17357779 13 18261098682633905317", "1813 80 18270415943956689069", "18186145 218 17385441020902836345", "200 152 18342734118134396861", "20281475 54 18272929440327487535", "20645477 70 18409162199431976326", "21267235 1 18411707560930067638", "21641784 216 18114479889439151828", "221490 88 18337392639238993772", "22646028 1 18060699498479339783", "23175994 123 18113902680436354349", "23402539 116 18412822482404330695", "23559900 14 17821445759759168362", "26918003 58 18040997362384616067", "2871803 45 18260545597998615002", "312423 11 18337685109231742500", "3286 77 17274812575810067035", "34797466 226 16443077113648480959", "465052 167 18343025518580595063", "5104073 3 18268143172244725344", "5283173 99 18042674027824133901", "573450 72 17060340730101010843", "602551 16 15195275482252591255", "77492 1 17703796976589931989", "83771 10 18342737407731328929", "9709674 26 18337678516335993998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36063, 10, -2 }, { 1043, 10, -2 }, { 182, 10, -2 }, { 93, 10, -2 }, { 36, 10, -2 }, { 63, 10, -2 }, { -2, 10, -2 }, { -41, 10, -1 }, { -14, 10, -2 }, { -118, 10, -2 }, { 3, 10, -2 }, { 126, 10, -2 }, { -14, 10, -2 }, { 7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 804089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1914, 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 "2010.05.05" }, value ivec { 1, 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 { "27", "1 -0.19", "10 0.63", "11 -0.15", "12 -0.15", "13 0.19", "14 0.19", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.55", "5 -0.63", "6 0.12", "7 0.18", "8 0.36", "9 0.09" } }, { 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 { 1, 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 4 5 6 7 8 10 rings", "6 6 7 11 12 13 14 rings", "6 9 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 2 } } }