PC-Compounds ::= { { id { id cid 5310967 }, 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 }, element { n, n, 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, 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12 }, aid2 { 4, 8, 18, 10, 12, 4, 5, 13, 14, 15, 16, 6, 17, 7, 19, 9, 10, 20, 21, 22, 11, 23, 24, 12, 25, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop 3, lbottom 17, right 6, rtop 19, rbottom 7, parity opposite, type planar } }, 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 }, conformers { { x { { -46503, 10, -4 }, { 30461, 10, -4 }, { -23304, 10, -4 }, { -32889, 10, -4 }, { -9196, 10, -4 }, { 894, 10, -4 }, { 14862, 10, -4 }, { -55708, 10, -4 }, { 2506, 10, -3 }, { 17866, 10, -4 }, { 38152, 10, -4 }, { 40303, 10, -4 }, { -26204, 10, -4 }, { -23941, 10, -4 }, { -32452, 10, -4 }, { -29735, 10, -4 }, { -7563, 10, -4 }, { -49442, 10, -4 }, { -1093, 10, -4 }, { -5304, 10, -3 }, { -55951, 10, -4 }, { -65821, 10, -4 }, { 23107, 10, -4 }, { 10389, 10, -4 }, { 46413, 10, -4 }, { 50331, 10, -4 } }, y { { 2085, 10, -4 }, { -1487, 10, -3 }, { 6611, 10, -4 }, { -3134, 10, -4 }, { 1439, 10, -4 }, { 7893, 10, -4 }, { 3261, 10, -4 }, { -6965, 10, -4 }, { 12155, 10, -4 }, { -9967, 10, -4 }, { 7486, 10, -4 }, { -5993, 10, -4 }, { 8017, 10, -4 }, { 16453, 10, -4 }, { -12885, 10, -4 }, { -4601, 10, -4 }, { -7884, 10, -4 }, { 3325, 10, -4 }, { 1737, 10, -3 }, { -8223, 10, -4 }, { -16787, 10, -4 }, { -2796, 10, -4 }, { 22686, 10, -4 }, { -17564, 10, -4 }, { 14186, 10, -4 }, { -10133, 10, -4 } }, z { { 77, 10, -4 }, { -149, 10, -3 }, { -6395, 10, -4 }, { 434, 10, -4 }, { -6054, 10, -4 }, { 6, 10, -4 }, { 476, 10, -4 }, { 6811, 10, -4 }, { 3177, 10, -4 }, { -1774, 10, -4 }, { 3555, 10, -4 }, { 1175, 10, -4 }, { -16883, 10, -4 }, { -1582, 10, -4 }, { -4586, 10, -4 }, { 10843, 10, -4 }, { -11381, 10, -4 }, { -9607, 10, -4 }, { 4961, 10, -4 }, { 17355, 10, -4 }, { 1977, 10, -4 }, { 6462, 10, -4 }, { 4998, 10, -4 }, { -3758, 10, -4 }, { 5643, 10, -4 }, { 1355, 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 "005109F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 206372, 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 { 20297, 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 { "10354089 29 17846501456159794793", "12032990 46 18334294236408791364", "12932764 1 17346018026898795388", "13922767 16 9223228550982970630", "14123238 8 18333169483622051101", "14252887 29 18341337720802409631", "14455015 7 18335425638416828835", "15477762 27 18334013870061040324", "17834072 33 18130783508084763879", "20279233 1 17894917329802589123", "20432913 95 18408610262243758739", "20645477 70 18341047423947295886", "20724930 31 18113901567580635205", "21119208 17 11674876701939457329", "212847 35 12391517481486404202", "22485316 2 18335698343307502975", "23048698 100 17846501439101102025", "23402539 116 13623520264968227639", "23557571 272 17313378994020991637", "26918003 58 18410854365328207009", "3060560 45 11386364820925846352", "33824 294 18408321073279379258", "42 15 18411703175478048173", "449060 50 18410571833436490317", "5104073 3 18340199674881139520", "522135 26 18272089392100801548", "77779 3 18410575067857970501" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23699, 10, -2 }, { 1051, 10, -2 }, { 12, 10, -1 }, { 74, 10, -2 }, { 1241, 10, -2 }, { 14, 10, -2 }, { -1, 10, -2 }, { 202, 10, -2 }, { 217, 10, -2 }, { -91, 10, -2 }, { 1, 10, -2 }, { 24, 10, -2 }, { -2, 10, -2 }, { 53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 472388, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1384, 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 "2012.02.08" }, value ivec { 1, 12, 7, 14, 2, 17, 18, 16, 22, 20, 3, 23, 19, 25, 21, 4, 13, 8, 24, 11, 15, 5, 10, 6, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.9", "10 0.16", "11 -0.15", "12 0.16", "17 0.15", "18 0.36", "19 0.15", "2 -0.62", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.14", "4 0.27", "5 -0.29", "6 -0.18", "7 0.03", "8 0.27", "9 -0.15" } }, { 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 { 4, 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 { "4", "1 1 cation", "1 1 donor", "1 2 acceptor", "6 2 7 9 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }