PC-Compounds ::= { { id { id cid 59320135 }, 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 }, element { f, f, o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12 }, aid2 { 10, 10, 11, 11, 7, 18, 19, 20, 12, 23, 24, 8, 10, 11, 9, 13, 14, 12, 15, 16, 17, 21, 22 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 11, 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 }, conformers { { x { { 15522, 10, -4 }, { 29236, 10, -4 }, { 20526, 10, -4 }, { 1109, 10, -4 }, { 5702, 10, -4 }, { -44675, 10, -4 }, { 5983, 10, -4 }, { -7455, 10, -4 }, { -19855, 10, -4 }, { 17449, 10, -4 }, { 9514, 10, -4 }, { -33056, 10, -4 }, { -7853, 10, -4 }, { -8158, 10, -4 }, { -19611, 10, -4 }, { -1978, 10, -3 }, { 18489, 10, -4 }, { 2851, 10, -4 }, { -739, 10, -4 }, { 14993, 10, -4 }, { -33682, 10, -4 }, { -33349, 10, -4 }, { -53177, 10, -4 }, { -44693, 10, -4 } }, y { { -22127, 10, -4 }, { -5882, 10, -4 }, { 17684, 10, -4 }, { 20842, 10, -4 }, { -5062, 10, -4 }, { 263, 10, -4 }, { -941, 10, -4 }, { -4952, 10, -4 }, { -719, 10, -4 }, { -8763, 10, -4 }, { 14013, 10, -4 }, { -4356, 10, -4 }, { -15874, 10, -4 }, { -937, 10, -4 }, { 10094, 10, -4 }, { -5571, 10, -4 }, { -6541, 10, -4 }, { -14884, 10, -4 }, { 758, 10, -4 }, { -4066, 10, -4 }, { -15221, 10, -4 }, { 131, 10, -4 }, { -2912, 10, -4 }, { -4005, 10, -4 } }, z { { 4019, 10, -4 }, { -663, 10, -4 }, { -4084, 10, -4 }, { 7462, 10, -4 }, { -15534, 10, -4 }, { -3325, 10, -4 }, { -1077, 10, -4 }, { 5358, 10, -4 }, { -2692, 10, -4 }, { 5419, 10, -4 }, { 944, 10, -4 }, { 4175, 10, -4 }, { 6471, 10, -4 }, { 15549, 10, -4 }, { -448, 10, -3 }, { -12525, 10, -4 }, { 16089, 10, -4 }, { -1667, 10, -3 }, { -21049, 10, -4 }, { -19848, 10, -4 }, { 545, 10, -3 }, { 14164, 10, -4 }, { 1311, 10, -4 }, { -1258, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0389274700000014" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 166763, 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 { 35577, 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 { "10219947 1 17988924457233322303", "12932764 1 18335995254644731719", "14344429 50 18408891736893428095", "14993402 34 17989211468570369406", "15775835 57 18269838794920358709", "16945 1 18333724715329421886", "20201158 50 18333450924144383443", "20645477 70 18411698799218032391", "20653091 64 18410016515608117265", "20871998 22 18198343940330018710", "21040471 1 17832707146829437008", "3248919 1 17560810939727206947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21071, 10, -2 }, { 497, 10, -2 }, { 174, 10, -2 }, { 89, 10, -2 }, { 642, 10, -2 }, { 37, 10, -2 }, { 21, 10, -2 }, { -52, 10, -2 }, { 2, 10, -1 }, { -142, 10, -2 }, { -31, 10, -2 }, { -7, 10, -2 }, { -5, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 405418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1282, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 20, 96, 86, 29, 105, 89, 81, 67, 88, 17, 72, 85, 69, 106, 98, 51, 57, 100, 31, 87, 55, 12, 101, 4, 1, 93, 63, 95, 76, 32, 83, 82, 47, 90, 97, 74, 104, 36, 71, 75, 91, 66, 21, 78, 73, 14, 94, 54, 102, 7, 5, 80, 99, 59, 39, 92, 70, 79, 56, 68, 52, 40, 6, 103, 37, 34, 62, 8, 61, 50, 60, 53, 19, 42, 25, 18, 15, 84, 65, 46, 49, 22, 41, 27, 35, 26, 77, 38, 64, 45, 28, 3, 44, 11, 48, 2, 43, 23, 9, 13, 30, 10, 24, 58, 33, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.34", "10 0.68", "11 0.91", "12 0.27", "18 0.45", "19 0.45", "2 -0.34", "20 0.45", "23 0.36", "24 0.36", "3 -0.9", "4 -0.9", "5 -0.85", "6 -0.99", "7 0.4" } }, { 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 { 5, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 3 4 11 anion" } } }, count { heavy-atom 12, 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 } } }