PC-Compounds ::= { { id { id cid 442756 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 12, 28, 10, 11, 15, 29, 18, 30, 7, 10, 12, 11, 14, 9, 11, 15, 10, 16, 13, 17, 20, 17, 21, 18, 19, 22, 23, 19, 24, 25, 26, 27 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, 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, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -31486, 10, -4 }, { -642, 10, -3 }, { 655, 10, -3 }, { 31649, 10, -4 }, { 50752, 10, -4 }, { -14022, 10, -4 }, { -10486, 10, -4 }, { 14146, 10, -4 }, { 10609, 10, -4 }, { -3603, 10, -4 }, { 3727, 10, -4 }, { -2753, 10, -3 }, { -37435, 10, -4 }, { -20457, 10, -4 }, { 27653, 10, -4 }, { 20581, 10, -4 }, { -33906, 10, -4 }, { 37558, 10, -4 }, { 3403, 10, -3 }, { -51912, 10, -4 }, { -17983, 10, -4 }, { 18109, 10, -4 }, { -41512, 10, -4 }, { 41714, 10, -4 }, { -54343, 10, -4 }, { -5839, 10, -3 }, { -54355, 10, -4 }, { -23848, 10, -4 }, { 24021, 10, -4 }, { 51396, 10, -4 } }, y { { -20262, 10, -4 }, { -25907, 10, -4 }, { 25933, 10, -4 }, { 20276, 10, -4 }, { 816, 10, -4 }, { -3517, 10, -4 }, { 9992, 10, -4 }, { 3545, 10, -4 }, { -9964, 10, -4 }, { -13989, 10, -4 }, { 14017, 10, -4 }, { -7199, 10, -4 }, { 2627, 10, -4 }, { 1982, 10, -3 }, { 7228, 10, -4 }, { -19791, 10, -4 }, { 16108, 10, -4 }, { -2597, 10, -4 }, { -16078, 10, -4 }, { -1059, 10, -4 }, { 30402, 10, -4 }, { -30373, 10, -4 }, { 23872, 10, -4 }, { -23762, 10, -4 }, { -6927, 10, -4 }, { 7773, 10, -4 }, { -6905, 10, -4 }, { -26216, 10, -4 }, { 26244, 10, -4 }, { 10525, 10, -4 } }, z { { 3, 10, -4 }, { -12, 10, -4 }, { -8, 10, -4 }, { 8, 10, -4 }, { 11, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { -4, 10, -4 }, { -5, 10, -4 }, { -7, 10, -4 }, { -11, 10, -4 }, { 4, 10, -4 }, { 8, 10, -4 }, { -6, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 6, 10, -4 }, { 3, 10, -4 }, { 14, 10, -4 }, { -1, 10, -3 }, { -1, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 8935, 10, -4 }, { 3, 10, -3 }, { -8917, 10, -4 }, { 11, 10, -4 }, { 15, 10, -4 }, { 12, 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 "0006C18400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 637511, 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 { 40643, 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 { "10411042 1 15168264412397643909", "10608611 8 18410571777607040648", "10616163 171 18412265055541903991", "10967382 1 18410573976619564807", "11132069 177 18410851040617383336", "11471102 20 18410290302577407214", "11806522 49 18410291406816512437", "12011746 2 18410575076078432407", "13140716 1 17978510063409600361", "13221675 6 18410855460138906206", "13862211 1 18410568479077594467", "14790565 3 18410303526835232044", "15196674 1 18338798896882384901", "15230672 131 13146692369314539859", "15442244 35 18266740182111362802", "15536298 74 18342457027923676008", "16945 1 18266459991076503557", "19591789 44 18338517430659528903", "200 152 18131345298339070789", "20510252 161 18200031729101044441", "21029758 11 18342171151017307465", "21267235 1 18410865342869301231", "21421861 104 17752482053997619930", "221490 88 18336272348031990674", "2334 1 18410855451538227205", "23402539 116 18342449352928186998", "23463225 33 18337110072939689284", "23559900 14 18341889749076341360", "238 59 15876136723640803269", "2748010 2 18410573937906811021", "2871803 45 18335135358799093047", "335352 9 18410856555350110455", "34934 24 18410005507628133747", "350125 39 18410295791604133841", "3545911 37 18410857650561489262", "4214541 1 18410856516890810529", "474 4 17531256105589878300", "5104073 3 18410855473049987921", "537710 114 18410860949207382804", "69090 78 18413666911539960519", "7364860 26 18341611559475195000", "8809292 202 18261115205314947059", "9709674 26 18412549781787862694", "9981440 41 17397266508978574176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38224, 10, -2 }, { 822, 10, -2 }, { 251, 10, -2 }, { 59, 10, -2 }, { 67, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -14, 10, -2 }, { 0, 10, 0 }, { -12, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 868413, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1979, 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 } } } } }, 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 -0.53", "10 0.4", "11 0.4", "12 0.08", "13 -0.14", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 0.14", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.45", "4 -0.53", "5 -0.53", "6 0.09", "7 0.09", "8 0.09", "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 { 0, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 6 7 12 13 14 17 rings", "6 6 7 8 9 10 11 rings", "6 8 9 15 16 18 19 rings" } } }, count { heavy-atom 20, 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 97 } } }