PC-Compounds ::= { { id { id cid 8897 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, o, o, o, n, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 8, 15, 9, 16, 8, 9, 6, 7, 14, 8, 10, 11, 9, 12, 13 }, order { single, single, single, single, double, 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 }, conformers { { x { { 35893, 10, -4 }, { -35971, 10, -4 }, { 24733, 10, -4 }, { -24665, 10, -4 }, { 113, 10, -4 }, { 1196, 10, -3 }, { -12041, 10, -4 }, { 24632, 10, -4 }, { -24655, 10, -4 }, { 12151, 10, -4 }, { 12317, 10, -4 }, { -12351, 10, -4 }, { -12181, 10, -4 }, { 97, 10, -4 }, { 43992, 10, -4 }, { -4403, 10, -3 } }, y { { 6735, 10, -4 }, { 6653, 10, -4 }, { -13012, 10, -4 }, { -13015, 10, -4 }, { -697, 10, -4 }, { 7391, 10, -4 }, { 7477, 10, -4 }, { -765, 10, -4 }, { -767, 10, -4 }, { 13608, 10, -4 }, { 13893, 10, -4 }, { 13783, 10, -4 }, { 13825, 10, -4 }, { -6607, 10, -4 }, { 1201, 10, -4 }, { 1062, 10, -4 } }, z { { 306, 10, -4 }, { -1, 10, -4 }, { -2, 10, -2 }, { 254, 10, -4 }, { -226, 10, -4 }, { -36, 10, -4 }, { -16, 10, -3 }, { 6, 10, -4 }, { 57, 10, -4 }, { 899, 10, -3 }, { -8856, 10, -4 }, { -9118, 10, -4 }, { 8772, 10, -4 }, { -8539, 10, -4 }, { 334, 10, -4 }, { 137, 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 "000022C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88115, 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 { 40714, 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 18410575084689641065", "12932764 1 18410291410668530380", "14325111 11 18410855464423135590", "20201158 50 18411418405850140258", "20645477 70 18340765927527449295", "23552423 10 18187928425519513879", "3248919 1 18410566292865069484", "5460574 1 9223232948839726884" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 15676, 10, -2 }, { 61, 10, -1 }, { 111, 10, -2 }, { 56, 10, -2 }, { 2, 10, -2 }, { 28, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 2, 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 { 293974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 972, 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, 15, 3, 8, 7, 9, 17, 2, 11, 16, 4, 12, 6, 14, 5, 13, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.65", "14 0.36", "15 0.5", "16 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.9", "6 0.33", "7 0.33", "8 0.66", "9 0.66" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 3 8 anion", "3 2 4 9 anion" } } }, 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 } } }