PC-Compounds ::= { { id { id cid 8902 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 3, 12, 4, 8, 9, 5, 10, 11, 6, 13, 14, 7, 15, 16, 17, 18, 19, 20, 21, 22 }, order { single, single, 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, 21, 22 }, conformers { { x { { 8, 10, -4 }, { -12002, 10, -4 }, { 11999, 10, -4 }, { -24485, 10, -4 }, { 24483, 10, -4 }, { -37167, 10, -4 }, { 37164, 10, -4 }, { -12139, 10, -4 }, { -1213, 10, -3 }, { 12075, 10, -4 }, { 12193, 10, -4 }, { 36, 10, -4 }, { -24429, 10, -4 }, { -24593, 10, -4 }, { 24519, 10, -4 }, { 24508, 10, -4 }, { -3772, 10, -3 }, { -37568, 10, -4 }, { -45993, 10, -4 }, { 37646, 10, -4 }, { 37633, 10, -4 }, { 45992, 10, -4 } }, y { { 446, 10, -3 }, { -3806, 10, -4 }, { -38, 10, -2 }, { 4984, 10, -4 }, { 4984, 10, -4 }, { -3409, 10, -4 }, { -3412, 10, -4 }, { -10278, 10, -4 }, { -10249, 10, -4 }, { -1025, 10, -3 }, { -10272, 10, -4 }, { 10538, 10, -4 }, { 11564, 10, -4 }, { 11423, 10, -4 }, { 11616, 10, -4 }, { 11371, 10, -4 }, { -9881, 10, -4 }, { -9719, 10, -4 }, { 3064, 10, -4 }, { -9943, 10, -4 }, { -9664, 10, -4 }, { 3057, 10, -4 } }, z { { -66, 10, -4 }, { -96, 10, -4 }, { 3, 10, -4 }, { -61, 10, -4 }, { 119, 10, -4 }, { 127, 10, -4 }, { -24, 10, -4 }, { -8951, 10, -4 }, { 8779, 10, -4 }, { 8874, 10, -4 }, { -8852, 10, -4 }, { -8253, 10, -4 }, { 8712, 10, -4 }, { -894, 10, -3 }, { -8617, 10, -4 }, { 9035, 10, -4 }, { -8684, 10, -4 }, { 9063, 10, -4 }, { 143, 10, -4 }, { 8748, 10, -4 }, { -8999, 10, -4 }, { 71, 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 "000022C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -85101, 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 { 20297, 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 18410575088958072193", "12932764 1 18338783576734040068", "14325111 11 18410856555344841763", "14390081 3 18342173366877430449", "20719005 15 18410856568256201867", "5460574 1 9295289443365916613" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13908, 10, -2 }, { 689, 10, -2 }, { 78, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -58, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 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 { 235519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 95, 10, 0 } } } } }, 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, 10, 17, 2, 16, 12, 5, 18, 3, 13, 8, 9, 14, 11, 7, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.9", "12 0.36", "2 0.27", "3 0.27" } }, { 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 { "4", "1 1 cation", "1 1 donor", "1 6 hydrophobe", "1 7 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 } } }