PC-Compounds ::= { { id { id cid 439925 }, 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, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 11, 11, 11 }, aid2 { 10, 23, 9, 10, 7, 17, 18, 9, 11, 19, 7, 8, 12, 13, 10, 14, 9, 15, 16, 20, 21, 22 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 10, below 14, 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 }, conformers { { x { { 20524, 10, -4 }, { -22875, 10, -4 }, { 29188, 10, -4 }, { 27433, 10, -4 }, { -29567, 10, -4 }, { 4077, 10, -4 }, { 18116, 10, -4 }, { -6301, 10, -4 }, { -20307, 10, -4 }, { 23323, 10, -4 }, { -43611, 10, -4 }, { 4219, 10, -4 }, { 916, 10, -4 }, { 18269, 10, -4 }, { -6477, 10, -4 }, { -3835, 10, -4 }, { 24409, 10, -4 }, { 27101, 10, -4 }, { -26513, 10, -4 }, { -47303, 10, -4 }, { -45213, 10, -4 }, { -4888, 10, -3 }, { 23794, 10, -4 } }, y { { -18351, 10, -4 }, { 13457, 10, -4 }, { -6537, 10, -4 }, { 16349, 10, -4 }, { -7513, 10, -4 }, { 9258, 10, -4 }, { 5414, 10, -4 }, { -1673, 10, -4 }, { 2519, 10, -4 }, { -6786, 10, -4 }, { -6137, 10, -4 }, { 11441, 10, -4 }, { 18507, 10, -4 }, { 3452, 10, -4 }, { -4182, 10, -4 }, { -10753, 10, -4 }, { 24754, 10, -4 }, { 18679, 10, -4 }, { -1614, 10, -3 }, { -15768, 10, -4 }, { 1557, 10, -4 }, { -341, 10, -3 }, { -26205, 10, -4 } }, z { { 5046, 10, -4 }, { -54, 10, -2 }, { -1226, 10, -3 }, { 3001, 10, -4 }, { 2016, 10, -4 }, { 1065, 10, -4 }, { 5868, 10, -4 }, { 3693, 10, -4 }, { -442, 10, -4 }, { -1512, 10, -4 }, { -1076, 10, -4 }, { -9703, 10, -4 }, { 6072, 10, -4 }, { 16643, 10, -4 }, { 14365, 10, -4 }, { -1921, 10, -4 }, { 792, 10, -3 }, { -6922, 10, -4 }, { 6426, 10, -4 }, { -4681, 10, -4 }, { -8668, 10, -4 }, { 8101, 10, -4 }, { 163, 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 "0006B67500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 76381, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12932764 1 18335425625484220337", "14252887 29 17846223258454244298", "14325111 11 18411416215759645729", "15310529 11 18343014510616033037", "177051 138 17847063289801540135", "20201158 50 18335701662853090339", "20279233 1 18187081793102870571", "20281407 28 18335143115810775067", "20645477 70 18272649047957017783", "20871998 22 17987522511652641910", "22485316 2 18343014536860512551", "23552423 10 18335140873236563697", "3248919 1 17632291238035291649", "58051976 378 18267301108982362828", "581208 293 18340198699833605931", "8030462 33 17530683182363588961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 1988, 10, -1 }, { 653, 10, -2 }, { 146, 10, -2 }, { 79, 10, -2 }, { 52, 10, -1 }, { 0, 10, 0 }, { -1, 10, -1 }, { 124, 10, -2 }, { -66, 10, -2 }, { -86, 10, -2 }, { 7, 10, -2 }, { -36, 10, -2 }, { 7, 10, -2 }, { 37, 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 { 375251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1228, 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, 45, 15, 33, 36, 38, 26, 12, 17, 44, 21, 19, 27, 14, 42, 5, 24, 7, 6, 10, 35, 16, 43, 34, 25, 2, 30, 9, 11, 41, 37, 39, 23, 4, 32, 13, 31, 40, 18, 3, 29, 22, 28, 8, 20 } } } } }, 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 -0.65", "10 0.66", "11 0.3", "17 0.36", "18 0.36", "19 0.37", "2 -0.57", "23 0.5", "3 -0.57", "4 -0.99", "5 -0.73", "7 0.33", "8 0.06", "9 0.57" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "3 1 3 10 anion" } } }, count { heavy-atom 11, 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 2 } } }