PC-Compounds ::= { { id { id cid 70106761 }, 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 }, element { cl, cl, o, o, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 8, 13, 18, 28, 18, 7, 8, 9, 10, 11, 12, 13, 14, 10, 11, 19, 20, 21, 18, 22, 23, 15, 16, 24, 17, 25, 17, 26, 27 }, order { single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -6852, 10, -4 }, { -16494, 10, -4 }, { 57893, 10, -4 }, { 39417, 10, -4 }, { -5718, 10, -4 }, { 21973, 10, -4 }, { -2011, 10, -3 }, { 1211, 10, -4 }, { 12, 10, -2 }, { 15056, 10, -4 }, { 15046, 10, -4 }, { 36775, 10, -4 }, { -25961, 10, -4 }, { -28143, 10, -4 }, { -39846, 10, -4 }, { -42028, 10, -4 }, { -47881, 10, -4 }, { 44462, 10, -4 }, { -4021, 10, -4 }, { 205, 10, -2 }, { 20321, 10, -4 }, { 39844, 10, -4 }, { 39797, 10, -4 }, { -2377, 10, -3 }, { -44572, 10, -4 }, { -48284, 10, -4 }, { -58692, 10, -4 }, { 62863, 10, -4 } }, y { { -8862, 10, -4 }, { 25085, 10, -4 }, { 2577, 10, -4 }, { 15244, 10, -4 }, { -3258, 10, -4 }, { -6563, 10, -4 }, { -1437, 10, -4 }, { -6619, 10, -4 }, { -155, 10, -3 }, { -8272, 10, -4 }, { -3202, 10, -4 }, { -8331, 10, -4 }, { 10987, 10, -4 }, { -1254, 10, -3 }, { 12309, 10, -4 }, { -11219, 10, -4 }, { 1205, 10, -4 }, { 4445, 10, -4 }, { 108, 10, -3 }, { -10873, 10, -4 }, { -1822, 10, -4 }, { -15813, 10, -4 }, { -12096, 10, -4 }, { -22312, 10, -4 }, { 21917, 10, -4 }, { -19864, 10, -4 }, { 2232, 10, -4 }, { 10846, 10, -4 } }, z { { -24857, 10, -4 }, { -3733, 10, -4 }, { 1227, 10, -4 }, { -2464, 10, -4 }, { 191, 10, -3 }, { 2632, 10, -4 }, { 1988, 10, -4 }, { -972, 10, -3 }, { 13903, 10, -4 }, { -9359, 10, -4 }, { 14263, 10, -4 }, { 3027, 10, -4 }, { -451, 10, -4 }, { 4586, 10, -4 }, { -292, 10, -4 }, { 4745, 10, -4 }, { 2306, 10, -4 }, { 289, 10, -4 }, { 23074, 10, -4 }, { -18411, 10, -4 }, { 23664, 10, -4 }, { -4381, 10, -4 }, { 12876, 10, -4 }, { 6506, 10, -4 }, { -2173, 10, -4 }, { 6765, 10, -4 }, { 2429, 10, -4 }, { -552, 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 "042DBE8900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 479714, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "106641 1 15141256472033375264", "11132069 177 16515685537252481658", "11401426 45 15719108071948742339", "12107183 9 17395564005332003720", "12236239 1 17385442103445643731", "12403814 3 18273210906782764037", "12670546 56 18187359883418576530", "13214271 11 18412261744522571319", "13760787 19 18413666911587790626", "13760787 5 16558754481733820926", "13965767 371 16812082862854252677", "14289901 80 18334293149945654634", "14341114 176 18261116244754781954", "14341114 328 18187086148020646352", "14787075 74 17968099784270549121", "14911166 2 16128654158946952202", "14993402 34 15985101907523020715", "15048467 5 17530960264010787861", "15209294 21 17458341892851007604", "15309172 13 16845288332945130087", "16945 1 18263645074470349669", "17349148 13 15140965062422522362", "17980427 23 18260553320856281149", "1813 80 14836412436510066816", "200 152 15213299733812701483", "20344682 1 18059857251350633341", "20510252 161 18337111151403976161", "20871999 31 16772939450003865718", "21652331 79 18408884053260622164", "22854114 59 16877941629203225800", "23227448 37 18128814342688720012", "23402539 116 18334290989519088487", "23557571 272 18412270514540100745", "23559900 14 18195807366946743122", "26918003 58 11386367045481287848", "2748010 2 15983106393093316714", "296302 2 18342179947104827523", "3472631 163 18263081012189672405", "34797466 226 18340503247480100140", "351380 180 18261111881121101024", "3759504 43 18060136574222227046", "4175511 318 17917708011075853766", "474 4 17313675961409007668", "5104073 3 18260831449383386433", "77492 1 17240772744361141875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36243, 10, -2 }, { 948, 10, -2 }, { 161, 10, -2 }, { 137, 10, -2 }, { 638, 10, -2 }, { 92, 10, -2 }, { -64, 10, -2 }, { 154, 10, -2 }, { 128, 10, -2 }, { -89, 10, -2 }, { -33, 10, -2 }, { -2, 10, -2 }, { -48, 10, -2 }, { 21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 765124, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2044, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 15, 9, 8, 12, 6, 4, 13, 5, 1, 11, 10, 7, 3, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.2", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.66", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.5", "3 -0.65", "4 -0.57", "6 -0.14", "8 0.18", "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 { 3, 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 3 acceptor", "1 4 acceptor", "3 3 4 18 anion", "6 5 6 8 9 10 11 rings", "6 7 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 } } }