PC-Compounds ::= { { id { id cid 22810194 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, element { c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 3, 4, 8, 5, 6, 9, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 4, bottom 3, below 8, parity counterclockwise, type tetrahedral } }, 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, 23 }, conformers { { x { { -2329, 10, -4 }, { 7655, 10, -4 }, { -16523, 10, -4 }, { 264, 10, -3 }, { 10193, 10, -4 }, { 21036, 10, -4 }, { -22671, 10, -4 }, { -3323, 10, -4 }, { 3423, 10, -4 }, { -23102, 10, -4 }, { -16473, 10, -4 }, { 3728, 10, -4 }, { -4458, 10, -4 }, { 12255, 10, -4 }, { 15009, 10, -4 }, { 901, 10, -4 }, { 16788, 10, -4 }, { 26752, 10, -4 }, { 27232, 10, -4 }, { 19476, 10, -4 }, { -17627, 10, -4 }, { -22261, 10, -4 }, { -33183, 10, -4 } }, y { { 6164, 10, -4 }, { -5702, 10, -4 }, { 2989, 10, -4 }, { 19006, 10, -4 }, { -10194, 10, -4 }, { -2675, 10, -4 }, { -9589, 10, -4 }, { 8402, 10, -4 }, { -14259, 10, -4 }, { 11453, 10, -4 }, { 2094, 10, -4 }, { 17721, 10, -4 }, { 27193, 10, -4 }, { 22259, 10, -4 }, { -2343, 10, -4 }, { -13052, 10, -4 }, { -18943, 10, -4 }, { 4959, 10, -4 }, { -11701, 10, -4 }, { 77, 10, -3 }, { -1863, 10, -3 }, { -9371, 10, -4 }, { -10368, 10, -4 } }, z { { 3224, 10, -4 }, { 1974, 10, -4 }, { -1994, 10, -4 }, { -3565, 10, -4 }, { -12441, 10, -4 }, { 883, 10, -3 }, { 3973, 10, -4 }, { 1394, 10, -3 }, { 7378, 10, -4 }, { 358, 10, -4 }, { -12922, 10, -4 }, { -14379, 10, -4 }, { -1921, 10, -4 }, { 506, 10, -4 }, { -18352, 10, -4 }, { -17455, 10, -4 }, { -12609, 10, -4 }, { 3461, 10, -4 }, { 9268, 10, -4 }, { 19105, 10, -4 }, { 448, 10, -4 }, { 14907, 10, -4 }, { 1004, 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 "015C0E5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 74388, 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 { 15228, 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 18337935870622961242", "137420 1 16745014031769190289", "21040471 1 17398954873111270772", "23552449 11 18262800803858360163", "24536 1 18272378572327936481", "29004967 10 18343303656261818715", "5943 1 12725121841962697820" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14406, 10, -2 }, { 262, 10, -2 }, { 154, 10, -2 }, { 102, 10, -2 }, { 76, 10, -2 }, { 71, 10, -2 }, { 17, 10, -2 }, { -93, 10, -2 }, { -6, 10, -1 }, { -1, 10, -2 }, { 28, 10, -2 }, { -4, 10, -1 }, { -23, 10, -2 }, { 21, 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 { 250721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 98, 10, 0 } } } } }, 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, 5, 7, 2, 8, 4, 9, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 2, 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 4 hydrophobe", "1 7 hydrophobe", "3 2 5 6 hydrophobe" } } }, count { heavy-atom 7, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }