PC-Compounds ::= { { id { id cid 12734 }, 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 { n, n, c, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 3, 9, 4, 9, 5, 6, 10, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, double, single, double, 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 { { 11731, 10, -4 }, { -11737, 10, -4 }, { 17909, 10, -4 }, { -17908, 10, -4 }, { 30911, 10, -4 }, { 20231, 10, -4 }, { -30909, 10, -4 }, { -20231, 10, -4 }, { 2, 10, -4 }, { 11481, 10, -4 }, { -11485, 10, -4 }, { 35813, 10, -4 }, { 2903, 10, -3 }, { 3789, 10, -3 }, { 25095, 10, -4 }, { 108, 10, -2 }, { 26605, 10, -4 }, { -35812, 10, -4 }, { -29029, 10, -4 }, { -37888, 10, -4 }, { -25096, 10, -4 }, { -10799, 10, -4 }, { -26602, 10, -4 } }, y { { 394, 10, -4 }, { -397, 10, -4 }, { 605, 10, -4 }, { -604, 10, -4 }, { 8476, 10, -4 }, { -13712, 10, -4 }, { -8474, 10, -4 }, { 13715, 10, -4 }, { -2, 10, -4 }, { 5656, 10, -4 }, { -5651, 10, -4 }, { 886, 10, -3 }, { 1876, 10, -3 }, { 3974, 10, -4 }, { -13911, 10, -4 }, { -19216, 10, -4 }, { -1916, 10, -3 }, { -8855, 10, -4 }, { -1876, 10, -3 }, { -3975, 10, -4 }, { 13917, 10, -4 }, { 1922, 10, -3 }, { 19161, 10, -4 } }, z { { 9742, 10, -4 }, { 9724, 10, -4 }, { -3559, 10, -4 }, { -3558, 10, -4 }, { -2841, 10, -4 }, { -8154, 10, -4 }, { -2841, 10, -4 }, { -8149, 10, -4 }, { 9635, 10, -4 }, { -10913, 10, -4 }, { -10919, 10, -4 }, { -12623, 10, -4 }, { 431, 10, -4 }, { 4306, 10, -4 }, { -17964, 10, -4 }, { -8989, 10, -4 }, { -1099, 10, -4 }, { -12622, 10, -4 }, { 427, 10, -4 }, { 4308, 10, -4 }, { -17957, 10, -4 }, { -8985, 10, -4 }, { -109, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000031BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 64924, 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 { 25412, 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 { "12897270 3 18411980294893742604", "12932764 1 18261120616672929554", "14390081 3 17458061560182584357", "15310529 11 18343581832703555175", "20651381 17 15719665545575923803", "20653085 51 18189623730763440753", "21028194 46 15430037668702153337", "21040471 1 16008756800914862034", "230 275 16008750186696880956", "23402539 116 17968927712262802862", "23552423 10 17915754088729863246", "29004967 10 17274813679632473275", "3248919 1 18201147759246620713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17525, 10, -2 }, { 48, 10, -1 }, { 121, 10, -2 }, { 108, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15, 10, -2 }, { 0, 10, 0 }, { -124, 10, -2 }, { 0, 10, 0 }, { -39, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 35, 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 { 324058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1115, 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 "2012.02.08" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.55", "2 -0.55", "3 0.25", "4 0.25", "9 0.6" } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 9 cation", "3 3 5 6 hydrophobe", "3 4 7 8 hydrophobe" } } }, 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 } } }