PC-Compounds ::= { { id { id cid 7838 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 3, 4, 5, 6, 4, 5, 9, 10, 11, 12, 13, 7, 14, 15, 8, 16, 17, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 9, 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 }, conformers { { x { { -26847, 10, -4 }, { 4573, 10, -4 }, { -19268, 10, -4 }, { -33079, 10, -4 }, { -7392, 10, -4 }, { 16099, 10, -4 }, { 28254, 10, -4 }, { 37661, 10, -4 }, { -17536, 10, -4 }, { -40983, 10, -4 }, { -34508, 10, -4 }, { -7829, 10, -4 }, { -7543, 10, -4 }, { 15993, 10, -4 }, { 16072, 10, -4 }, { 29459, 10, -4 }, { 46287, 10, -4 }, { 36947, 10, -4 } }, y { { -9774, 10, -4 }, { 1292, 10, -4 }, { 222, 10, -4 }, { 2984, 10, -4 }, { 5116, 10, -4 }, { 563, 10, -3 }, { 13, 10, -2 }, { -6769, 10, -4 }, { -597, 10, -4 }, { 3583, 10, -4 }, { 925, 10, -3 }, { 1605, 10, -3 }, { 959, 10, -4 }, { 1451, 10, -4 }, { 16566, 10, -4 }, { 5022, 10, -4 }, { -9534, 10, -4 }, { -10738, 10, -4 } }, z { { -2151, 10, -4 }, { 3149, 10, -4 }, { 4509, 10, -4 }, { -185, 10, -4 }, { -3503, 10, -4 }, { -3932, 10, -4 }, { 3573, 10, -4 }, { -1459, 10, -4 }, { 15146, 10, -4 }, { 7183, 10, -4 }, { -8892, 10, -4 }, { -4135, 10, -4 }, { -13648, 10, -4 }, { -14068, 10, -4 }, { -4671, 10, -4 }, { 13712, 10, -4 }, { 4506, 10, -4 }, { -11525, 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 "00001E9E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 114255, 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 { 15223, 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 { "11062470 55 18410293609707577728", "12932764 1 14273731906033726297", "14325111 11 18412262860934525648", "177051 138 18202283619256625262", "21293036 1 14273462478608897628", "22485316 2 18410569578921317274", "23402539 116 17775278340846984845", "3248919 1 16916797300439522709", "5460574 1 8862947173220119944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1529, 10, -1 }, { 668, 10, -2 }, { 84, 10, -2 }, { 69, 10, -2 }, { 164, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { 128, 10, -2 }, { 6, 10, -2 }, { -3, 10, -2 }, { 6, 10, -2 }, { 4, 10, -2 }, { -2, 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 { 28301, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 975, 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 { 3, 24, 20, 28, 27, 2, 23, 16, 25, 4, 19, 21, 1, 30, 6, 26, 9, 5, 29, 17, 8, 22, 18, 14, 7, 13, 10, 12, 15, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.3", "10 0.1", "11 0.1", "16 0.15", "17 0.15", "18 0.15", "2 -0.56", "3 -0.05", "4 -0.05", "5 0.38", "6 0.42", "7 -0.29", "8 -0.3", "9 0.1" } }, { 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 { 46, 10, -1 } }, { 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 { "3", "1 1 acceptor", "1 2 acceptor", "1 8 hydrophobe" } } }, count { heavy-atom 8, 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 } } }