PC-Compounds ::= { { id { id cid 7472 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10 }, aid2 { 3, 7, 8, 6, 21, 22, 4, 5, 9, 11, 10, 12, 9, 10, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 20975, 10, -4 }, { -35132, 10, -4 }, { 687, 10, -3 }, { -11, 10, -3 }, { -98, 10, -4 }, { -21028, 10, -4 }, { 28309, 10, -4 }, { 28317, 10, -4 }, { -14059, 10, -4 }, { -14047, 10, -4 }, { 5009, 10, -4 }, { 5026, 10, -4 }, { 28649, 10, -4 }, { 38655, 10, -4 }, { 23836, 10, -4 }, { 3865, 10, -3 }, { 23833, 10, -4 }, { 28694, 10, -4 }, { -19387, 10, -4 }, { -19366, 10, -4 }, { -40199, 10, -4 }, { -40188, 10, -4 } }, y { { 14, 10, -4 }, { -1, 10, -3 }, { 6, 10, -4 }, { 11902, 10, -4 }, { -11894, 10, -4 }, { -3, 10, -4 }, { 11757, 10, -4 }, { -1177, 10, -3 }, { 11898, 10, -4 }, { -11898, 10, -4 }, { 21317, 10, -4 }, { -21307, 10, -4 }, { 19247, 10, -4 }, { 9234, 10, -4 }, { 16238, 10, -4 }, { -9255, 10, -4 }, { -16369, 10, -4 }, { -1916, 10, -3 }, { 21226, 10, -4 }, { -21231, 10, -4 }, { 8613, 10, -4 }, { -8635, 10, -4 } }, z { { -32, 10, -4 }, { 21, 10, -4 }, { -24, 10, -4 }, { -2104, 10, -4 }, { 2071, 10, -4 }, { 7, 10, -4 }, { 4254, 10, -4 }, { -4193, 10, -4 }, { -2088, 10, -4 }, { 2087, 10, -4 }, { -3884, 10, -4 }, { 3843, 10, -4 }, { -3727, 10, -4 }, { 6838, 10, -4 }, { 13198, 10, -4 }, { -684, 10, -3 }, { -13071, 10, -4 }, { 3879, 10, -4 }, { -3746, 10, -4 }, { 3758, 10, -4 }, { -1479, 10, -4 }, { 1546, 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 "00001D3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 498659, 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 { "10857977 72 18261669380338822841", "12032990 46 18335711541657802483", "12524768 44 18410291436633402582", "12897270 3 18336263453149387359", "12932764 1 17821723905866978192", "14325111 11 18411136926662786825", "16945 1 18186802482641866759", "193761 8 17471852507202239725", "19973954 147 18412827967172837976", "20201158 50 18342740693719050438", "20645464 45 18341043090657148720", "20871998 184 18126852818018461703", "21040471 1 18334575694210771028", "23235685 24 18408879655108213249", "23402655 69 18192690278222376685", "23552423 10 18187087273481263390", "2748010 2 18408887364379272446", "29004967 10 18340491161410454360", "369184 2 18273213101310559552", "5084963 1 17968383338153570076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19583, 10, -2 }, { 455, 10, -2 }, { 149, 10, -2 }, { 66, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 38, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { 0, 10, 0 }, { 37, 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 { 398744, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1157, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.84", "10 -0.15", "11 0.15", "12 0.15", "19 0.15", "2 -0.9", "20 0.15", "21 0.4", "22 0.4", "3 0.1", "4 -0.15", "5 -0.15", "6 0.1", "7 0.37", "8 0.37", "9 -0.15" } }, { 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 { 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 { "4", "1 1 cation", "1 2 cation", "1 2 donor", "6 3 4 5 6 9 10 rings" } } }, count { heavy-atom 10, 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 } } }