PC-Compounds ::= { { id { id cid 6991979 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 6, 27, 3, 5, 6, 10, 4, 11, 12, 7, 13, 14, 8, 15, 16, 17, 18, 9, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 6, below 10, parity clockwise, 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 }, conformers { { x { { -33283, 10, -4 }, { -9697, 10, -4 }, { 3509, 10, -4 }, { 15966, 10, -4 }, { -12198, 10, -4 }, { -21359, 10, -4 }, { 28996, 10, -4 }, { -13316, 10, -4 }, { 41382, 10, -4 }, { -9087, 10, -4 }, { 4421, 10, -4 }, { 326, 10, -3 }, { 16369, 10, -4 }, { 15341, 10, -4 }, { -4293, 10, -4 }, { -21462, 10, -4 }, { -19325, 10, -4 }, { -2315, 10, -3 }, { 29985, 10, -4 }, { 28555, 10, -4 }, { -4138, 10, -4 }, { -15039, 10, -4 }, { -21683, 10, -4 }, { 50377, 10, -4 }, { 40919, 10, -4 }, { 4235, 10, -3 }, { -31643, 10, -4 } }, y { { -9048, 10, -4 }, { -3273, 10, -4 }, { -6001, 10, -4 }, { -135, 10, -3 }, { 11641, 10, -4 }, { -9646, 10, -4 }, { -3948, 10, -4 }, { 20746, 10, -4 }, { 88, 10, -3 }, { -836, 10, -3 }, { -16793, 10, -4 }, { -1268, 10, -4 }, { -6387, 10, -4 }, { 9404, 10, -4 }, { 15433, 10, -4 }, { 12542, 10, -4 }, { -20202, 10, -4 }, { -4678, 10, -4 }, { -14695, 10, -4 }, { 1017, 10, -4 }, { 20669, 10, -4 }, { 3106, 10, -3 }, { 17909, 10, -4 }, { -1241, 10, -4 }, { 11674, 10, -4 }, { -4138, 10, -4 }, { -13796, 10, -4 } }, z { { 3149, 10, -4 }, { 3174, 10, -4 }, { -4333, 10, -4 }, { 3281, 10, -4 }, { 635, 10, -3 }, { -4557, 10, -4 }, { -4327, 10, -4 }, { -5801, 10, -4 }, { 3063, 10, -4 }, { 129, 10, -2 }, { -6128, 10, -4 }, { -14221, 10, -4 }, { 13015, 10, -4 }, { 526, 10, -3 }, { 12919, 10, -4 }, { 12161, 10, -4 }, { -6667, 10, -4 }, { -14135, 10, -4 }, { -6264, 10, -4 }, { -14094, 10, -4 }, { -11747, 10, -4 }, { -2547, 10, -4 }, { -12241, 10, -4 }, { -2798, 10, -4 }, { 482, 10, -3 }, { 12742, 10, -4 }, { 11475, 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 "006AB06B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 50191, 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 { 25374, 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 14706921860979491022", "12932764 1 18265626394302406234", "14325111 11 18342176622968938922", "14390081 3 18341611461017663448", "15310529 11 18272930492821464814", "23380061 127 18334850607004993594", "23402539 116 18410283739867736382", "3248919 1 17095536062925250786", "5084963 1 18343586243824833154", "6333449 129 18341609270262732061" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17935, 10, -2 }, { 575, 10, -2 }, { 15, 10, -1 }, { 8, 10, -1 }, { 518, 10, -2 }, { 85, 10, -2 }, { -2, 10, -2 }, { -92, 10, -2 }, { 36, 10, -2 }, { -136, 10, -2 }, { -22, 10, -2 }, { -6, 10, -2 }, { 8, 10, -2 }, { 17, 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 { 315229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1184, 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, 17, 10, 29, 35, 43, 6, 46, 12, 44, 11, 21, 39, 8, 18, 42, 25, 20, 15, 5, 27, 2, 23, 32, 41, 45, 37, 4, 24, 26, 34, 38, 14, 36, 3, 7, 13, 28, 40, 22, 31, 19, 9, 33, 16, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "27 0.4", "6 0.28" } }, { 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 { "5", "1 1 acceptor", "1 1 donor", "1 8 hydrophobe", "1 9 hydrophobe", "5 2 3 4 5 7 hydrophobe" } } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }