PC-Compounds ::= { { id { id cid 4184 }, 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, 35, 36, 37, 38, 39, 40 }, element { n, n, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 3, 5, 8, 4, 7, 12, 4, 6, 21, 22, 23, 7, 24, 25, 9, 13, 26, 27, 11, 14, 10, 15, 11, 28, 29, 16, 30, 31, 32, 17, 33, 19, 34, 18, 35, 20, 36, 18, 37, 38, 20, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 6, below 21, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 4556, 10, -4 }, { 33078, 10, -4 }, { 11406, 10, -4 }, { 25114, 10, -4 }, { 12447, 10, -4 }, { 4318, 10, -4 }, { 25917, 10, -4 }, { -9324, 10, -4 }, { -5275, 10, -4 }, { -10545, 10, -4 }, { -17227, 10, -4 }, { 46166, 10, -4 }, { 8223, 10, -4 }, { -15963, 10, -4 }, { -10607, 10, -4 }, { -31207, 10, -4 }, { 2843, 10, -4 }, { -6555, 10, -4 }, { -29873, 10, -4 }, { -37492, 10, -4 }, { 13168, 10, -4 }, { 23625, 10, -4 }, { 30707, 10, -4 }, { 7317, 10, -4 }, { 13956, 10, -4 }, { 3183, 10, -3 }, { 24334, 10, -4 }, { -17638, 10, -4 }, { -2395, 10, -4 }, { 51693, 10, -4 }, { 45363, 10, -4 }, { 5224, 10, -3 }, { 15678, 10, -4 }, { -1037, 10, -3 }, { -18097, 10, -4 }, { -37259, 10, -4 }, { 6044, 10, -4 }, { -10778, 10, -4 }, { -34728, 10, -4 }, { -48304, 10, -4 } }, y { { 12067, 10, -4 }, { 11031, 10, -4 }, { -413, 10, -4 }, { -1084, 10, -4 }, { 24337, 10, -4 }, { -13819, 10, -4 }, { 22885, 10, -4 }, { 13301, 10, -4 }, { -16453, 10, -4 }, { -5471, 10, -4 }, { 5079, 10, -4 }, { 9976, 10, -4 }, { -24435, 10, -4 }, { 22872, 10, -4 }, { -29398, 10, -4 }, { 6389, 10, -4 }, { -37227, 10, -4 }, { -39719, 10, -4 }, { 2416, 10, -3 }, { 15922, 10, -4 }, { 595, 10, -4 }, { -2574, 10, -4 }, { -979, 10, -3 }, { 32973, 10, -4 }, { 26415, 10, -4 }, { 31907, 10, -4 }, { 22319, 10, -4 }, { -9442, 10, -4 }, { -1109, 10, -4 }, { 136, 10, -3 }, { 8916, 10, -4 }, { 18835, 10, -4 }, { -22772, 10, -4 }, { 29442, 10, -4 }, { -31489, 10, -4 }, { -48, 10, -4 }, { -45222, 10, -4 }, { -49656, 10, -4 }, { 31604, 10, -4 }, { 169, 10, -2 } }, z { { -1194, 10, -4 }, { -583, 10, -4 }, { -5301, 10, -4 }, { 188, 10, -3 }, { -2841, 10, -4 }, { -3342, 10, -4 }, { 4238, 10, -4 }, { -1324, 10, -4 }, { 6623, 10, -4 }, { 15446, 10, -4 }, { 6986, 10, -4 }, { 5863, 10, -4 }, { -11776, 10, -4 }, { -9219, 10, -4 }, { 7968, 10, -4 }, { 717, 10, -3 }, { -10375, 10, -4 }, { -463, 10, -4 }, { -8976, 10, -4 }, { -781, 10, -4 }, { -16117, 10, -4 }, { 12673, 10, -4 }, { -1788, 10, -4 }, { 1581, 10, -4 }, { -13512, 10, -4 }, { 2257, 10, -4 }, { 15094, 10, -4 }, { 22819, 10, -4 }, { 2136, 10, -3 }, { 1956, 10, -4 }, { 16743, 10, -4 }, { 37, 10, -2 }, { -19529, 10, -4 }, { -15845, 10, -4 }, { 15571, 10, -4 }, { 13502, 10, -4 }, { -1699, 10, -3 }, { 679, 10, -4 }, { -15221, 10, -4 }, { -6, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000105800000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 784197, 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 { 30489, 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 { "104564 63 17691699199814121668", "10764073 3 15943691881886503634", "10871710 139 17325788361594153356", "11578080 2 15580621026197519110", "12035758 1 18340219479413288290", "12422481 6 18122089703962006443", "12553582 1 17040360683710020138", "12643181 29 18341337722200316798", "13004483 165 17763733695676440562", "13140716 1 18120661235981813281", "13681431 1 17549811196999276082", "14817 1 13465883033411430795", "14840074 17 15312904869956998865", "15042514 8 18264210399002934090", "15309172 13 18412547604307976384", "16728300 4 17534034416696203770", "16945 1 18187368782622533712", "19591789 44 18410295774613941462", "19930374 2 18266753547891429843", "20645477 70 17978497651719538869", "20905425 154 17608361342261511448", "21524375 3 18407759248306241441", "21731228 192 18411136939447520560", "22112679 90 16399188187169989603", "22182313 1 18266484081770178139", "22907989 373 18047198736688055445", "2334 1 18336274422501090538", "23388829 49 16898500606519709009", "23419403 2 17541990461143481379", "23559900 14 17616522969892876360", "23728640 28 18337942498031948498", "238 59 18046036325659829309", "257057 1 17475230683374052203", "2748010 2 18191613902691678603", "3091708 16 9194657753845664185", "352729 6 18339088201658621517", "5262128 65 17335621908461591759", "532947 4 18125157135255437934", "6138700 20 17979072683526908526", "7364860 26 17978507533953528469", "81228 2 17832691749055163473", "84936 182 17985825930345187800", "84936 31 17555147187158934203", "90316 7 17763188337750769282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40163, 10, -2 }, { 515, 10, -2 }, { 467, 10, -2 }, { 11, 10, -1 }, { 89, 10, -2 }, { 477, 10, -2 }, { -5, 10, -2 }, { -542, 10, -2 }, { -46, 10, -2 }, { 82, 10, -2 }, { 92, 10, -2 }, { -25, 10, -2 }, { 33, 10, -2 }, { 121, 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 { 880209, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2132, 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 { 4, 1, 7, 6, 8, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.84", "10 0.29", "11 -0.14", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "3 0.51", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.27", "40 0.15", "5 0.37", "6 -0.14", "7 0.27", "8 0.1", "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 { 1, 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 1 cation", "1 2 cation", "6 1 2 3 4 5 7 rings", "6 6 9 13 15 17 18 rings", "6 8 11 14 16 19 20 rings", "7 1 3 6 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 } } }