PC-Compounds ::= { { id { id cid 67475004 }, 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 }, element { cl, f, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 15, 15, 15 }, aid2 { 14, 12, 5, 7, 5, 8, 9, 6, 11, 16, 10, 15, 12, 17, 13, 18, 11, 19, 20, 14, 14, 21, 22, 23, 24 }, order { single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, 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 }, conformers { { x { { -4842, 10, -3 }, { -31294, 10, -4 }, { 17403, 10, -4 }, { -3476, 10, -4 }, { 10939, 10, -4 }, { 17293, 10, -4 }, { 30889, 10, -4 }, { -10642, 10, -4 }, { -10208, 10, -4 }, { 38178, 10, -4 }, { 31174, 10, -4 }, { -24539, 10, -4 }, { -24104, 10, -4 }, { -31269, 10, -4 }, { 38076, 10, -4 }, { 11794, 10, -4 }, { -5577, 10, -4 }, { -4806, 10, -4 }, { 49006, 10, -4 }, { 36522, 10, -4 }, { -29214, 10, -4 }, { 44877, 10, -4 }, { 31035, 10, -4 }, { 43827, 10, -4 } }, y { { -1774, 10, -4 }, { 18203, 10, -4 }, { 7171, 10, -4 }, { -2968, 10, -4 }, { -3362, 10, -4 }, { -13916, 10, -4 }, { 7091, 10, -4 }, { 7603, 10, -4 }, { -13156, 10, -4 }, { -2973, 10, -4 }, { -1364, 10, -3 }, { 7989, 10, -4 }, { -1277, 10, -3 }, { -2197, 10, -4 }, { 18697, 10, -4 }, { -22204, 10, -4 }, { 15616, 10, -4 }, { -21457, 10, -4 }, { -2645, 10, -4 }, { -21719, 10, -4 }, { -20771, 10, -4 }, { 15295, 10, -4 }, { 258, 10, -2 }, { 24004, 10, -4 } }, z { { -3849, 10, -4 }, { 9791, 10, -4 }, { -4444, 10, -4 }, { -139, 10, -4 }, { 1036, 10, -4 }, { 7378, 10, -4 }, { -3503, 10, -4 }, { 547, 10, -3 }, { -6884, 10, -4 }, { 2629, 10, -4 }, { 8148, 10, -4 }, { 4331, 10, -4 }, { -8021, 10, -4 }, { -2414, 10, -4 }, { -9528, 10, -4 }, { 1172, 10, -3 }, { 10797, 10, -4 }, { -11376, 10, -4 }, { 317, 10, -3 }, { 13051, 10, -4 }, { -13316, 10, -4 }, { -17401, 10, -4 }, { -13987, 10, -4 }, { -1873, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0405963C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395483, 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 { 15223, 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 { "10980938 120 18261111859635539564", "11471102 20 18040432188002119118", "12236239 1 18411133632501992090", "13296908 3 15647055953920049418", "13538477 17 18341604966610653471", "13581323 91 17988915652534580187", "13760787 19 18336826493392463807", "13760787 5 18410851067078335647", "14144814 61 18412261718399456434", "15279307 12 18410569600196265326", "15342168 16 17387139865051882484", "15442244 35 18266175024718805210", "15669948 3 18131064982592249127", "15775835 57 18410298025192544340", "16752209 62 17989198235971516951", "16945 1 17846773023095378783", "1813 80 18044656387481348090", "18186145 218 18114180830797115454", "19026448 4 17095520686921193063", "19422 9 18410855447306868850", "200 152 18336256895151161607", "20279233 1 15864069866560519026", "20510252 161 17632578210849586569", "20559304 39 18342171150990648010", "20612939 158 18113623387434619740", "20645476 183 18338234989520899015", "20645477 70 17895465943145120426", "21267235 1 18411706473686260634", "2255824 54 18187081733390456010", "22854114 111 18259985981150785856", "23048698 100 18260265248086908571", "23366157 5 18053113826173657607", "23402539 116 17917698098913723079", "23402655 69 18407755936923438012", "23463225 33 18339920416044223230", "23557571 272 17346880044362917360", "23559900 14 17632577180242129324", "23598291 2 18337959974026996212", "474 4 17968944226860734772", "5104073 3 18334293188473584753", "537710 114 18342455958761863865", "57096353 35 18339919441060098422", "7364860 26 18413387618965844342", "77492 1 18410852161783331962", "9981440 41 17617371132125753152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29831, 10, -2 }, { 824, 10, -2 }, { 166, 10, -2 }, { 94, 10, -2 }, { 201, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { 152, 10, -2 }, { 65, 10, -2 }, { -82, 10, -2 }, { -3, 10, -2 }, { 4, 10, -2 }, { 6, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 638202, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 3, 6, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.19", "13 -0.15", "14 0.18", "15 0.14", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "3 -0.62", "5 0.31", "6 -0.15", "7 0.17", "8 -0.15", "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 { "3", "1 3 acceptor", "6 3 5 6 7 10 11 rings", "6 4 8 9 12 13 14 rings" } } }, count { heavy-atom 15, 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 } } }