PC-Compounds ::= { { id { id cid 7997 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7 }, aid2 { 4, 6, 6, 4, 5, 8, 9, 10, 11, 12, 13, 14, 7, 15, 16, 17 }, order { single, single, double, 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 }, conformers { { x { { 3301, 10, -4 }, { 17023, 10, -4 }, { -20632, 10, -4 }, { -8198, 10, -4 }, { -33365, 10, -4 }, { 15357, 10, -4 }, { 26514, 10, -4 }, { -20445, 10, -4 }, { -20516, 10, -4 }, { -8105, 10, -4 }, { -8078, 10, -4 }, { -33862, 10, -4 }, { -42136, 10, -4 }, { -33932, 10, -4 }, { 25918, 10, -4 }, { 25957, 10, -4 }, { 36105, 10, -4 } }, y { { -5326, 10, -4 }, { 13259, 10, -4 }, { -5742, 10, -4 }, { 3019, 10, -4 }, { 2523, 10, -4 }, { 1137, 10, -4 }, { -8869, 10, -4 }, { -12406, 10, -4 }, { -12284, 10, -4 }, { 9387, 10, -4 }, { 9372, 10, -4 }, { 8841, 10, -4 }, { -4024, 10, -4 }, { 898, 10, -3 }, { -15056, 10, -4 }, { -15063, 10, -4 }, { -361, 10, -3 } }, z { { 7, 10, -4 }, { 7, 10, -4 }, { 51, 10, -4 }, { 4, 10, -3 }, { -66, 10, -4 }, { -6, 10, -4 }, { -33, 10, -4 }, { -8657, 10, -4 }, { 885, 10, -3 }, { -8886, 10, -4 }, { 8975, 10, -4 }, { -8991, 10, -4 }, { -5, 10, -3 }, { 8755, 10, -4 }, { -9022, 10, -4 }, { 8953, 10, -4 }, { -53, 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 "00001F3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 19805, 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 { 10148, 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 14405180655949299699", "12932741 1 17821734969776663803", "12932764 1 17313094259517355091", "14325111 11 18410856590079178467", "14390081 3 18411698824623624697", "29004967 10 18412545388378800930", "3248919 1 17132123445983951559", "5460574 1 9223232944629071171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13232, 10, -2 }, { 488, 10, -2 }, { 101, 10, -2 }, { 59, 10, -2 }, { 212, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -38, 10, -2 }, { 1, 10, -2 }, { -5, 10, -1 }, { 0, 10, 0 }, { 3, 10, -2 }, { -1, 10, -2 }, { 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 { 235286, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 866, 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, 26, 30, 31, 27, 13, 12, 22, 10, 23, 24, 9, 29, 11, 8, 25, 16, 28, 17, 18, 19, 7, 6, 4, 2, 5, 3, 15, 20, 21, 14 } } } } }, 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 -0.43", "2 -0.57", "4 0.28", "6 0.66", "7 0.06" } }, { 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 { 3, 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 { "2", "1 2 acceptor", "1 5 hydrophobe" } } }, count { heavy-atom 7, 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 } } }