PC-Compounds ::= { { id { id cid 11596 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7 }, aid2 { 6, 8, 8, 8, 18, 19, 5, 6, 9, 10, 7, 11, 12, 13, 14, 15, 16, 17 }, order { single, single, double, 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 }, conformers { { x { { -8825, 10, -4 }, { -2359, 10, -3 }, { -31022, 10, -4 }, { 15093, 10, -4 }, { 27304, 10, -4 }, { 2112, 10, -4 }, { 40242, 10, -4 }, { -21314, 10, -4 }, { 15309, 10, -4 }, { 15294, 10, -4 }, { 26943, 10, -4 }, { 27238, 10, -4 }, { 1644, 10, -4 }, { 1545, 10, -4 }, { 40766, 10, -4 }, { 41074, 10, -4 }, { 48856, 10, -4 }, { -28635, 10, -4 }, { -40881, 10, -4 } }, y { { 5243, 10, -4 }, { -12419, 10, -4 }, { 934, 10, -3 }, { 4119, 10, -4 }, { -5032, 10, -4 }, { -3828, 10, -4 }, { 2945, 10, -4 }, { -368, 10, -4 }, { 10642, 10, -4 }, { 10823, 10, -4 }, { -11627, 10, -4 }, { -11437, 10, -4 }, { -10135, 10, -4 }, { -10196, 10, -4 }, { 9201, 10, -4 }, { 9437, 10, -4 }, { -3806, 10, -4 }, { 19199, 10, -4 }, { 6952, 10, -4 } }, z { { 56, 10, -4 }, { -84, 10, -4 }, { -69, 10, -4 }, { 199, 10, -4 }, { 86, 10, -4 }, { 97, 10, -4 }, { -247, 10, -4 }, { -36, 10, -4 }, { 9019, 10, -4 }, { -8487, 10, -4 }, { -8664, 10, -4 }, { 8981, 10, -4 }, { -886, 10, -3 }, { 9003, 10, -4 }, { -9215, 10, -4 }, { 8527, 10, -4 }, { -308, 10, -4 }, { -26, 10, -4 }, { -136, 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 "00002D4C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 32303, 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 { 15223, 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 18411982451273306160", "12932764 1 17385432224588209564", "14325111 11 18410573989805224994", "14390081 3 18342453729383693449", "3248919 1 17346606257071574570", "5460574 1 9295289443534689194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14792, 10, -2 }, { 642, 10, -2 }, { 95, 10, -2 }, { 58, 10, -2 }, { 266, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { -56, 10, -2 }, { 5, 10, -2 }, { -49, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 26649, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 954, 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, 35, 21, 26, 25, 36, 33, 20, 17, 3, 34, 12, 27, 4, 18, 14, 16, 9, 30, 23, 32, 2, 22, 7, 19, 11, 10, 29, 8, 13, 28, 15, 31, 6, 5, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.43", "18 0.37", "19 0.37", "2 -0.57", "3 -0.8", "6 0.28", "8 0.78" } }, { 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 { 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 { "3", "1 2 acceptor", "1 3 donor", "1 7 hydrophobe" } } }, count { heavy-atom 8, 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 2 } } }