PC-Compounds ::= { { id { id cid 25237319 }, 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, s, o, n, n, n, 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, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 16, 18 }, aid2 { 17, 9, 17, 13, 5, 13, 25, 8, 12, 18, 8, 10, 12, 11, 13, 14, 15, 19, 20, 21, 22, 23, 16, 24, 18, 26, 17, 27, 28 }, order { single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 8, rtop 11, 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, 27, 28 }, conformers { { x { { 41366, 10, -4 }, { 19587, 10, -4 }, { 13855, 10, -4 }, { -1093, 10, -4 }, { -1178, 10, -3 }, { -26086, 10, -4 }, { -24596, 10, -4 }, { -23643, 10, -4 }, { 2288, 10, -3 }, { -24906, 10, -4 }, { -36597, 10, -4 }, { -25208, 10, -4 }, { 11539, 10, -4 }, { 36404, 10, -4 }, { -25804, 10, -4 }, { 44167, 10, -4 }, { 36279, 10, -4 }, { -26363, 10, -4 }, { -24449, 10, -4 }, { -36802, 10, -4 }, { -37015, 10, -4 }, { -45278, 10, -4 }, { -25003, 10, -4 }, { 40604, 10, -4 }, { -23, 10, -2 }, { -26056, 10, -4 }, { 54992, 10, -4 }, { -27067, 10, -4 } }, y { { -29068, 10, -4 }, { -8881, 10, -4 }, { 29585, 10, -4 }, { 11903, 10, -4 }, { 2018, 10, -3 }, { -20612, 10, -4 }, { -5, 10, -4 }, { 14855, 10, -4 }, { 792, 10, -3 }, { -7159, 10, -4 }, { 22732, 10, -4 }, { -7139, 10, -4 }, { 17521, 10, -4 }, { 10536, 10, -4 }, { -21032, 10, -4 }, { -141, 10, -3 }, { -12702, 10, -4 }, { -27225, 10, -4 }, { -2019, 10, -4 }, { 29057, 10, -4 }, { 2907, 10, -3 }, { 16092, 10, -4 }, { -2104, 10, -4 }, { 20512, 10, -4 }, { 1854, 10, -4 }, { -26813, 10, -4 }, { -1641, 10, -4 }, { -38024, 10, -4 } }, z { { 361, 10, -4 }, { 163, 10, -4 }, { -246, 10, -4 }, { -63, 10, -4 }, { 61, 10, -4 }, { -12335, 10, -4 }, { 221, 10, -4 }, { 204, 10, -4 }, { -125, 10, -4 }, { 1214, 10, -3 }, { 363, 10, -4 }, { -11642, 10, -4 }, { -215, 10, -4 }, { -236, 10, -4 }, { 11836, 10, -4 }, { -82, 10, -4 }, { 142, 10, -4 }, { -546, 10, -4 }, { 21701, 10, -4 }, { 928, 10, -3 }, { -8537, 10, -4 }, { 462, 10, -4 }, { -2126, 10, -3 }, { -418, 10, -4 }, { 11, 10, -4 }, { 21002, 10, -4 }, { -136, 10, -4 }, { -1327, 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 "0181174700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 493676, 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 { 30452, 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 { "10616163 171 18412266142469128414", "10764073 3 17900010186901971425", "107951 10 17460043877074522179", "11578080 2 17344894420958176841", "11725454 13 14043533633996357315", "12553582 1 18338524156667718906", "12555020 224 18265885861745366813", "13911987 19 17037816409609483669", "14251705 54 18337959003454259482", "14916288 52 18410296921338833714", "14965852 173 18411699902317732473", "15196674 1 18410293566979379386", "15422964 175 17756998070581008627", "15927050 60 16251943140757190972", "17859628 97 18119248359477678027", "19107657 46 18410294696698151118", "20291156 8 18411703213937626962", "20442098 301 18342457071105444552", "20645477 70 18047176738081595639", "20681651 13 17846779645460085530", "221490 88 18409173238114579176", "23559900 14 18339350976580269432", "23728640 28 18341892940263013243", "3084891 72 17979632338538832745", "4921388 177 16877670084038046603", "5309563 4 17905333171046705379", "6138700 20 17906170655493601703", "8809292 202 18336549292102943056", "9709674 26 18411136930878483556" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35534, 10, -2 }, { 84, 10, -1 }, { 351, 10, -2 }, { 92, 10, -2 }, { 591, 10, -2 }, { 46, 10, -2 }, { 0, 10, 0 }, { 28, 10, -1 }, { -1, 10, -2 }, { -78, 10, -2 }, { -2, 10, -2 }, { -77, 10, -2 }, { 46, 10, -2 }, { -2, 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 { 731037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2057, 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, 42, 22, 5, 41, 10, 48, 45, 18, 37, 43, 47, 39, 14, 32, 44, 6, 29, 9, 30, 15, 31, 19, 36, 46, 24, 17, 40, 23, 4, 28, 38, 11, 7, 26, 21, 35, 12, 34, 13, 27, 8, 3, 33, 20, 25, 16, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.12", "10 -0.15", "11 0.06", "12 0.16", "13 0.71", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.16", "19 0.15", "2 -0.08", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.37", "5 -0.51", "6 -0.62", "7 0.09", "8 0.3", "9 -0.05" } }, { 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 2 9 14 16 17 rings", "6 6 7 10 12 15 18 rings" } } }, count { heavy-atom 18, 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 2 } } }