PC-Compounds ::= { { id { id cid 72088 }, 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 { o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15 }, aid2 { 3, 12, 3, 5, 9, 12, 28, 6, 8, 16, 7, 17, 18, 10, 11, 19, 20, 21, 12, 22, 13, 23, 14, 24, 15, 25, 15, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 8, below 16, parity any, type tetrahedral } }, 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 { { 25297, 10, -4 }, { 14195, 10, -4 }, { 18847, 10, -4 }, { 28792, 10, -4 }, { 6583, 10, -4 }, { -6344, 10, -4 }, { -15407, 10, -4 }, { 15296, 10, -4 }, { 16734, 10, -4 }, { -25184, 10, -4 }, { -14107, 10, -4 }, { 23896, 10, -4 }, { -3366, 10, -3 }, { -22581, 10, -4 }, { -32357, 10, -4 }, { 3682, 10, -4 }, { -11731, 10, -4 }, { -3817, 10, -4 }, { 988, 10, -3 }, { 18396, 10, -4 }, { 24364, 10, -4 }, { 13553, 10, -4 }, { -26285, 10, -4 }, { -6657, 10, -4 }, { -41271, 10, -4 }, { -21588, 10, -4 }, { -38959, 10, -4 }, { 26185, 10, -4 } }, y { { -9044, 10, -4 }, { 5519, 10, -4 }, { 3394, 10, -4 }, { -24863, 10, -4 }, { 17754, 10, -4 }, { 18607, 10, -4 }, { 6909, 10, -4 }, { 30201, 10, -4 }, { -4021, 10, -4 }, { 7187, 10, -4 }, { -4306, 10, -4 }, { -13369, 10, -4 }, { -3753, 10, -4 }, { -15246, 10, -4 }, { -1497, 10, -3 }, { 17242, 10, -4 }, { 27838, 10, -4 }, { 19576, 10, -4 }, { 39193, 10, -4 }, { 31519, 10, -4 }, { 29386, 10, -4 }, { -3715, 10, -4 }, { 15855, 10, -4 }, { -465, 10, -3 }, { -3541, 10, -4 }, { -23967, 10, -4 }, { -23484, 10, -4 }, { -25391, 10, -4 } }, z { { 9627, 10, -4 }, { -102, 10, -3 }, { 10938, 10, -4 }, { -8141, 10, -4 }, { -408, 10, -3 }, { 4354, 10, -4 }, { 2477, 10, -4 }, { -2409, 10, -4 }, { -10292, 10, -4 }, { -7468, 10, -4 }, { 10668, 10, -4 }, { -3314, 10, -4 }, { -9221, 10, -4 }, { 8913, 10, -4 }, { -1032, 10, -4 }, { -14671, 10, -4 }, { 183, 10, -3 }, { 14998, 10, -4 }, { -5516, 10, -4 }, { 8009, 10, -4 }, { -8492, 10, -4 }, { -20598, 10, -4 }, { -13929, 10, -4 }, { 18563, 10, -4 }, { -16967, 10, -4 }, { 1531, 10, -3 }, { -2394, 10, -4 }, { -18054, 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 "0001199800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 278875, 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 { "12553582 1 18266190439124484258", "13764800 53 10015575134350928807", "16945 1 18338525260295134873", "17834072 14 18337655469319522032", "17990270 104 18410012164806213629", "18186145 218 17967803956225045149", "20201158 50 18336260249341154819", "20645477 70 18265325295746915791", "20711985 344 17977103461799742088", "20871999 31 18190746323350228708", "21160774 45 16825025746467665959", "21501502 16 18337391660039522573", "21524375 3 17470170718253061808", "23114952 82 18187084004879458365", "23419403 2 17547513419561382584", "23559900 14 18193829337618752802", "257057 1 18338510833568416452", "2748010 2 18041842951509341529", "5262128 65 18411427201916756239", "6338986 31 18411976927665788751", "7364860 26 18339363096856314924", "74978 22 18408046204035891409", "81228 2 18122624951022907464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28788, 10, -2 }, { 518, 10, -2 }, { 267, 10, -2 }, { 11, 10, -1 }, { 186, 10, -2 }, { 78, 10, -2 }, { -6, 10, -2 }, { -273, 10, -2 }, { 79, 10, -2 }, { -199, 10, -2 }, { 28, 10, -2 }, { 6, 10, -2 }, { -21, 10, -2 }, { 46, 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 { 604525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1631, 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, 15, 14, 24, 5, 16, 4, 7, 11, 18, 10, 6, 19, 2, 25, 20, 8, 26, 3, 21, 13, 9, 17, 12, 23, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.02", "10 -0.15", "11 -0.15", "12 -0.16", "13 -0.15", "14 -0.15", "15 -0.15", "2 0.11", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.08", "4 -0.85", "5 0.51", "6 0.14", "7 -0.14", "9 0.18" } }, { 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 { 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 { "4", "1 4 cation", "1 4 donor", "5 1 2 3 9 12 rings", "6 7 10 11 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }