PC-Compounds ::= { { id { id cid 57917232 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value 1 }, { aid 5, value 1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 12, 12, 12 }, aid2 { 7, 19, 4, 4, 8, 10, 13, 7, 9, 12, 8, 11, 10, 14, 11, 15, 16, 17, 18 }, order { single, single, single, double, single, single, triple, single, double, single, double, 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 }, conformers { { x { { 20966, 10, -4 }, { 24985, 10, -4 }, { 24971, 10, -4 }, { 19943, 10, -4 }, { -28296, 10, -4 }, { -2858, 10, -4 }, { 8845, 10, -4 }, { 8124, 10, -4 }, { -15281, 10, -4 }, { -16004, 10, -4 }, { -4301, 10, -4 }, { -2299, 10, -4 }, { -38796, 10, -4 }, { -24449, 10, -4 }, { -4925, 10, -4 }, { 2938, 10, -4 }, { 2902, 10, -4 }, { -12296, 10, -4 }, { 28208, 10, -4 } }, y { { 15871, 10, -4 }, { -15608, 10, -4 }, { -15616, 10, -4 }, { -12243, 10, -4 }, { -9351, 10, -4 }, { 17188, 10, -4 }, { 9597, 10, -4 }, { -4334, 10, -4 }, { 10848, 10, -4 }, { -3083, 10, -4 }, { -10672, 10, -4 }, { 3211, 10, -3 }, { -14706, 10, -4 }, { 16696, 10, -4 }, { -21535, 10, -4 }, { 3572, 10, -3 }, { 35721, 10, -4 }, { 36586, 10, -4 }, { 941, 10, -3 } }, z { { 1, 10, -4 }, { -10973, 10, -4 }, { 10979, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { -6, 10, -4 }, { -7, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 0, 10, 0 }, { -8, 10, -4 }, { 8916, 10, -4 }, { -8932, 10, -4 }, { 24, 10, -4 }, { -4, 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 "0373BF3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 361804, 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 { 25453, 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 { "1 1 17905605862867426117", "12423570 1 13152674648005684460", "12716758 59 17621036456630096222", "13140716 1 18339077086520623745", "13380536 305 17833557073412546405", "14817 1 14402628861017324565", "161256 15 18412830204702956804", "16945 1 18050567339715088417", "193761 8 18410856516711845732", "20588541 1 18118405283082555845", "20645476 183 17252612087494136414", "20645477 70 18267298919314322839", "20871998 184 18129372700958118134", "20871998 22 18341898471701056846", "21040471 1 16969422400983538849", "21501502 16 18410015407522554273", "21501925 9 18338785793148453955", "2334 1 18410574006927201825", "23552423 10 18260555514888190908", "23559900 14 17335340434166363614", "241688 4 18338238167590878625", "2748010 2 18411410700858211365", "3071541 236 17758383081158485713", "3071541 250 18338812185632518277", "528862 383 18267017447956819807", "7364860 26 18126287673357506609", "81228 2 18123748656296082393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23996, 10, -2 }, { 424, 10, -2 }, { 28, 10, -1 }, { 73, 10, -2 }, { 332, 10, -2 }, { 206, 10, -2 }, { 0, 10, 0 }, { -316, 10, -2 }, { 0, 10, 0 }, { -98, 10, -2 }, { 0, 10, 0 }, { -32, 10, -2 }, { -24, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 503568, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1362, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, 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 { "16", "1 -0.53", "10 0.14", "11 -0.15", "12 0.14", "13 -0.37", "14 0.15", "15 0.15", "19 0.45", "2 -0.52", "3 -0.52", "4 0.91", "5 0.23", "6 -0.14", "7 0.08", "8 0.13", "9 -0.15" } }, { 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 { 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 { "5", "1 1 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 13, 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 4 } } }