PC-Compounds ::= { { id { id cid 63722514 }, 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, 34 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 11, 20, 7, 11, 21, 10, 17, 15, 31, 32, 20, 33, 34, 8, 12, 16, 20, 13, 15, 17, 11, 14, 18, 22, 14, 23, 24, 25, 26, 19, 27, 28, 19, 29, 30 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, 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, 34 }, conformers { { x { { 269, 10, -4 }, { -22315, 10, -4 }, { -778, 10, -3 }, { 17544, 10, -4 }, { 62133, 10, -4 }, { -23051, 10, -4 }, { -21653, 10, -4 }, { -302, 10, -2 }, { 41442, 10, -4 }, { 16062, 10, -4 }, { 2057, 10, -4 }, { -26919, 10, -4 }, { 39513, 10, -4 }, { 26612, 10, -4 }, { 55116, 10, -4 }, { -44015, 10, -4 }, { 30229, 10, -4 }, { -40735, 10, -4 }, { -49283, 10, -4 }, { -25026, 10, -4 }, { -4448, 10, -4 }, { -21054, 10, -4 }, { 47977, 10, -4 }, { 25138, 10, -4 }, { 54643, 10, -4 }, { 60993, 10, -4 }, { -50784, 10, -4 }, { 31065, 10, -4 }, { -44852, 10, -4 }, { -60039, 10, -4 }, { 71371, 10, -4 }, { 63746, 10, -4 }, { -25139, 10, -4 }, { -19409, 10, -4 } }, y { { -24437, 10, -4 }, { 26826, 10, -4 }, { -2354, 10, -4 }, { 6069, 10, -4 }, { 7727, 10, -4 }, { 2641, 10, -3 }, { -4003, 10, -4 }, { 7019, 10, -4 }, { 2578, 10, -4 }, { -7369, 10, -4 }, { -12305, 10, -4 }, { -16914, 10, -4 }, { -11191, 10, -4 }, { -16341, 10, -4 }, { 8391, 10, -4 }, { 5131, 10, -4 }, { 10703, 10, -4 }, { -18802, 10, -4 }, { -7779, 10, -4 }, { 20639, 10, -4 }, { 7255, 10, -4 }, { -25981, 10, -4 }, { -17996, 10, -4 }, { -27085, 10, -4 }, { 18874, 10, -4 }, { 3165, 10, -4 }, { 13637, 10, -4 }, { 21527, 10, -4 }, { -28848, 10, -4 }, { -925, 10, -3 }, { 11914, 10, -4 }, { -2023, 10, -4 }, { 21464, 10, -4 }, { 35839, 10, -4 } }, z { { -379, 10, -4 }, { 10493, 10, -4 }, { 67, 10, -4 }, { -1165, 10, -4 }, { 9925, 10, -4 }, { -12423, 10, -4 }, { 483, 10, -4 }, { 479, 10, -4 }, { -2253, 10, -4 }, { -1011, 10, -4 }, { -327, 10, -4 }, { 875, 10, -4 }, { -2076, 10, -4 }, { -1445, 10, -4 }, { -2922, 10, -4 }, { 868, 10, -4 }, { -1784, 10, -4 }, { 1263, 10, -4 }, { 126, 10, -3 }, { 71, 10, -4 }, { -102, 10, -4 }, { 973, 10, -4 }, { -2435, 10, -4 }, { -1307, 10, -4 }, { -6099, 10, -4 }, { -10566, 10, -4 }, { 873, 10, -4 }, { -1875, 10, -4 }, { 1584, 10, -4 }, { 1567, 10, -4 }, { 8896, 10, -4 }, { 12431, 10, -4 }, { -21038, 10, -4 }, { -13299, 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 "03CC541200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626899, 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 { 45671, 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 { "10 15 18338508768586082888", "10498660 4 18334574590594424645", "10670039 82 18261692410766049388", "11595378 159 18041261219611330544", "12107183 9 17686615749832478186", "12236239 1 17749105617097449746", "12403259 415 18202558506049039680", "12507557 5 18186518817121331965", "12596602 18 17023183881185599376", "12916748 109 18411426115664550694", "13402501 40 18271241724423278408", "13403585 85 18340481266196409032", "14341114 176 18409456859884088206", "15196674 1 18410857612170560212", "15442244 35 18193276282631781842", "15961568 22 18260838132986099284", "17492 89 18338237059532319523", "17802600 8 18411136952290230765", "200 152 18413105078742201439", "20510252 161 18412266116799473547", "20645477 56 18131348657029999910", "20645477 70 17203060590966937742", "21267235 1 18337965557273809222", "21315764 268 18337663213842564432", "21623110 236 18339371863132784985", "21652331 79 18409731763740054143", "221357 26 18201441371911705628", "2297311 6 18270695232794766447", "23402539 116 18339074998955592663", "23557571 272 18343311361475287421", "23559900 14 18340480157783844089", "245318 6 16882466308931838004", "2916195 48 18130499834169245904", "350125 39 18410858788897101968", "351380 180 18408604781475098618", "3545911 37 18410858767316413214", "4028521 119 18260263015305230159", "4214541 1 18410013191334916014", "474 4 17676777568979416412", "5104073 3 18337394829224143538", "58051976 378 18413673512788728134", "77779 3 18411141311745469726", "9709674 26 18411428280080752303", "9981440 41 18260550013278243803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37993, 10, -2 }, { 1192, 10, -2 }, { 251, 10, -2 }, { 75, 10, -2 }, { 1042, 10, -2 }, { 79, 10, -2 }, { 0, 10, 0 }, { 14, 10, -1 }, { 111, 10, -2 }, { -204, 10, -2 }, { -7, 10, -2 }, { 7, 10, -2 }, { 3, 10, -1 }, { 3, 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 { 815699, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 7, 11, 16, 3, 8, 13, 14, 6, 9, 18, 15, 4, 5, 19, 10, 2, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.4", "11 0.54", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.41", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.36", "32 0.36", "33 0.37", "34 0.37", "4 -0.62", "5 -0.99", "6 -0.8", "7 0.12", "8 0.09", "9 -0.14" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "6 4 9 10 13 14 17 rings", "6 7 8 12 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 9 } } }