PC-Compounds ::= { { id { id cid 7282 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6 }, aid2 { 2, 3, 4, 7, 5, 8, 9, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { 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 }, conformers { { x { { 1, 10, -4 }, { 12567, 10, -4 }, { -12565, 10, -4 }, { -2, 10, -4 }, { 25655, 10, -4 }, { -25656, 10, -4 }, { 1, 10, -4 }, { 12152, 10, -4 }, { 12637, 10, -4 }, { -12636, 10, -4 }, { -1215, 10, -3 }, { -4, 10, -4 }, { 8744, 10, -4 }, { -8747, 10, -4 }, { 25663, 10, -4 }, { 34023, 10, -4 }, { 2753, 10, -3 }, { -34022, 10, -4 }, { -27531, 10, -4 }, { -25664, 10, -4 } }, y { { 504, 10, -4 }, { -6976, 10, -4 }, { -6976, 10, -4 }, { 15126, 10, -4 }, { -838, 10, -4 }, { -84, 10, -3 }, { 38, 10, -3 }, { -1735, 10, -3 }, { -7398, 10, -4 }, { -7397, 10, -4 }, { -1735, 10, -3 }, { 15856, 10, -4 }, { 20507, 10, -4 }, { 20506, 10, -4 }, { 474, 10, -4 }, { -7397, 10, -4 }, { 8855, 10, -4 }, { -74, 10, -2 }, { 8853, 10, -4 }, { 473, 10, -4 } }, z { { 2455, 10, -4 }, { -2473, 10, -4 }, { -2473, 10, -4 }, { -2108, 10, -4 }, { 23, 10, -2 }, { 23, 10, -2 }, { 13433, 10, -4 }, { 1076, 10, -4 }, { -13435, 10, -4 }, { -13436, 10, -4 }, { 1075, 10, -4 }, { -13035, 10, -4 }, { 1667, 10, -4 }, { 167, 10, -3 }, { 13166, 10, -4 }, { -319, 10, -4 }, { -2405, 10, -4 }, { -319, 10, -4 }, { -2406, 10, -4 }, { 13166, 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 "00001C7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 15689, 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 { 15225, 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 { "139733 1 9439404626941083391", "16714656 1 18412826858707038430", "20096714 4 18195251237553861989", "23552423 10 18043256730047065462", "23552449 1 18264482884871725788", "29004967 10 18334862722569769523", "5460574 1 8358260341012732419", "5943 1 11246165242289545169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12348, 10, -2 }, { 334, 10, -2 }, { 116, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { 46, 10, -2 }, { 0, 10, 0 }, { -55, 10, -2 }, { -37, 10, -2 }, { 0, 10, 0 }, { 12, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 209738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 852, 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, 6, 7, 2, 3, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 2, 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 { "3", "1 4 hydrophobe", "1 5 hydrophobe", "1 6 hydrophobe" } } }, count { heavy-atom 6, 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 } } }