PC-Compounds ::= { { id { id cid 5281167 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7 }, aid2 { 6, 19, 4, 6, 8, 9, 5, 7, 10, 11, 5, 12, 13, 14, 15, 16, 17, 18 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop 2, lbottom 12, right 5, rtop 3, rbottom 13, parity same, type planar } }, 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 { { 22217, 10, -4 }, { 8328, 10, -4 }, { -16946, 10, -4 }, { 1136, 10, -4 }, { -1012, 10, -3 }, { 22551, 10, -4 }, { -27166, 10, -4 }, { 8755, 10, -4 }, { 3127, 10, -4 }, { -9891, 10, -4 }, { -22116, 10, -4 }, { 5307, 10, -4 }, { -14757, 10, -4 }, { 2761, 10, -3 }, { 28348, 10, -4 }, { -32393, 10, -4 }, { -22401, 10, -4 }, { -34665, 10, -4 }, { 31438, 10, -4 } }, y { { -1052, 10, -3 }, { 5874, 10, -4 }, { -7518, 10, -4 }, { 9542, 10, -4 }, { 3574, 10, -4 }, { 1144, 10, -4 }, { -2096, 10, -4 }, { 14805, 10, -4 }, { -1758, 10, -4 }, { -14217, 10, -4 }, { -1381, 10, -3 }, { 17609, 10, -4 }, { 7018, 10, -4 }, { -1296, 10, -4 }, { 885, 10, -3 }, { -1036, 10, -3 }, { 3975, 10, -4 }, { 4094, 10, -4 }, { -13233, 10, -4 } }, z { { 3429, 10, -4 }, { -7451, 10, -4 }, { 1974, 10, -4 }, { 5225, 10, -4 }, { 9415, 10, -4 }, { -4694, 10, -4 }, { -7897, 10, -4 }, { -13803, 10, -4 }, { -13284, 10, -4 }, { -3033, 10, -4 }, { 9328, 10, -4 }, { 11196, 10, -4 }, { 18621, 10, -4 }, { -14091, 10, -4 }, { 501, 10, -4 }, { -12823, 10, -4 }, { -15664, 10, -4 }, { -2853, 10, -4 }, { 49, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050958F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 12945, 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 { "10857977 72 15626218022329832435", "11062470 55 17988922279832524765", "14390081 3 14418128552043385573", "15310529 11 17968664933473858535", "20096714 4 13407064955299502637", "20211469 26 15051730863470717645", "20651381 22 16056590006303987792", "20653085 51 16515689914040388957", "21040471 1 13407067145632648849", "23552449 11 17274249673201460697", "29004967 10 17822584892338884992", "5084963 1 10665500902509224241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13819, 10, -2 }, { 367, 10, -2 }, { 103, 10, -2 }, { 99, 10, -2 }, { 21, 10, -2 }, { 19, 10, -2 }, { 1, 10, -2 }, { -13, 10, -1 }, { 14, 10, -2 }, { 12, 10, -2 }, { -8, 10, -2 }, { -11, 10, -2 }, { -9, 10, -2 }, { -28, 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 { 243754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 905, 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, 6, 24, 11, 19, 12, 15, 22, 2, 18, 13, 3, 21, 10, 20, 28, 8, 25, 23, 9, 16, 5, 14, 7, 17, 4, 27, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "12 0.15", "13 0.15", "19 0.4", "2 0.14", "3 0.14", "4 -0.29", "5 -0.29", "6 0.28" } }, { 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 { "3", "1 1 acceptor", "1 1 donor", "1 7 hydrophobe" } } }, count { heavy-atom 7, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }