PC-Compounds ::= { { id { id cid 8146 }, 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 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 4, 6, 5, 7, 8, 23, 5, 10, 11, 12, 13, 8, 14, 15, 9, 16, 17, 18, 19, 20, 21, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -11883, 10, -4 }, { 23787, 10, -4 }, { -47545, 10, -4 }, { -128, 10, -4 }, { 12016, 10, -4 }, { -23627, 10, -4 }, { 35517, 10, -4 }, { -35801, 10, -4 }, { 47664, 10, -4 }, { 107, 10, -4 }, { 11, 10, -4 }, { 11829, 10, -4 }, { 11842, 10, -4 }, { -23734, 10, -4 }, { -23811, 10, -4 }, { 35594, 10, -4 }, { 35718, 10, -4 }, { -35806, 10, -4 }, { -36004, 10, -4 }, { 56896, 10, -4 }, { 47682, 10, -4 }, { 47556, 10, -4 }, { -47348, 10, -4 } }, y { { -3837, 10, -4 }, { 3044, 10, -4 }, { 3163, 10, -4 }, { 4141, 10, -4 }, { -4942, 10, -4 }, { 4188, 10, -4 }, { -4967, 10, -4 }, { -4856, 10, -4 }, { 4066, 10, -4 }, { 10589, 10, -4 }, { 10636, 10, -4 }, { -11536, 10, -4 }, { -11286, 10, -4 }, { 10548, 10, -4 }, { 1077, 10, -3 }, { -11076, 10, -4 }, { -11585, 10, -4 }, { -11627, 10, -4 }, { -11045, 10, -4 }, { -179, 10, -3 }, { 10336, 10, -4 }, { 10835, 10, -4 }, { 8308, 10, -4 } }, z { { -146, 10, -4 }, { -12, 10, -3 }, { 233, 10, -4 }, { -83, 10, -4 }, { 22, 10, -4 }, { -22, 10, -4 }, { 192, 10, -4 }, { -97, 10, -4 }, { 23, 10, -4 }, { -8951, 10, -4 }, { 8755, 10, -4 }, { -874, 10, -3 }, { 8968, 10, -4 }, { 8912, 10, -4 }, { -8793, 10, -4 }, { 9288, 10, -4 }, { -854, 10, -3 }, { 8508, 10, -4 }, { -9125, 10, -4 }, { 256, 10, -4 }, { -8955, 10, -4 }, { 863, 10, -3 }, { 8482, 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 "00001FD200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 113828, 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 { "11062470 55 18410012134714958338", "14123238 8 18410855473034162756", "17834076 25 18410575088958046213", "18342897 14 18202283601939619089", "20645477 70 18130792192530294430", "20719005 15 18410573989478099426", "22485316 2 18409164411260758915", "23402539 116 12612750246519038171", "42788 4 18410856559639815556" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16761, 10, -2 }, { 995, 10, -2 }, { 77, 10, -2 }, { 58, 10, -2 }, { 2, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -6, 10, -1 }, { 6, 10, -2 }, { -7, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 294132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1109, 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 { 5, 80, 73, 109, 112, 32, 4, 81, 119, 107, 49, 117, 86, 85, 27, 1, 47, 125, 87, 13, 97, 50, 65, 18, 101, 122, 71, 116, 115, 11, 104, 61, 111, 23, 121, 94, 51, 41, 7, 99, 45, 56, 25, 40, 103, 57, 118, 15, 37, 39, 20, 106, 78, 31, 110, 67, 114, 29, 14, 16, 52, 24, 35, 77, 44, 113, 108, 10, 59, 46, 102, 96, 69, 55, 82, 30, 33, 83, 124, 60, 100, 79, 68, 105, 48, 9, 2, 126, 98, 28, 72, 8, 36, 93, 12, 120, 43, 91, 58, 38, 84, 62, 26, 123, 6, 3, 88, 75, 54, 34, 19, 90, 70, 92, 21, 42, 66, 17, 22, 64, 74, 76, 89, 63, 53, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.56", "2 -0.56", "23 0.4", "3 -0.68", "4 0.28", "5 0.28", "6 0.28", "7 0.28", "8 0.28" } }, { 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 { 6, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor" } } }, count { heavy-atom 9, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }