PC-Compounds ::= { { id { id cid 65614 }, 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, 24, 25 }, element { o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12 }, aid2 { 12, 3, 12, 19, 4, 6, 13, 5, 14, 15, 7, 8, 16, 17, 18, 9, 20, 10, 21, 11, 22, 11, 23, 24, 25 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 6, below 13, parity any, 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, 24, 25 }, conformers { { x { { -18942, 10, -4 }, { -21932, 10, -4 }, { -17747, 10, -4 }, { -5638, 10, -4 }, { 7412, 10, -4 }, { -29685, 10, -4 }, { 15072, 10, -4 }, { 11488, 10, -4 }, { 27127, 10, -4 }, { 23543, 10, -4 }, { 31361, 10, -4 }, { -22057, 10, -4 }, { -14992, 10, -4 }, { -4615, 10, -4 }, { -7286, 10, -4 }, { -38168, 10, -4 }, { -33006, 10, -4 }, { -2709, 10, -3 }, { -24864, 10, -4 }, { 11847, 10, -4 }, { 5483, 10, -4 }, { 33212, 10, -4 }, { 26842, 10, -4 }, { 40745, 10, -4 }, { -25527, 10, -4 } }, y { { -20075, 10, -4 }, { -4421, 10, -4 }, { 7568, 10, -4 }, { 13942, 10, -4 }, { 6896, 10, -4 }, { 17077, 10, -4 }, { 10895, 10, -4 }, { -3442, 10, -4 }, { 4387, 10, -4 }, { -9951, 10, -4 }, { -6037, 10, -4 }, { -16838, 10, -4 }, { 4698, 10, -4 }, { 24387, 10, -4 }, { 14442, 10, -4 }, { 12231, 10, -4 }, { 20201, 10, -4 }, { 2605, 10, -3 }, { -3398, 10, -4 }, { 18982, 10, -4 }, { -6559, 10, -4 }, { 7429, 10, -4 }, { -18067, 10, -4 }, { -11107, 10, -4 }, { -24362, 10, -4 } }, z { { 11005, 10, -4 }, { -6061, 10, -4 }, { 1262, 10, -4 }, { -5794, 10, -4 }, { -2958, 10, -4 }, { 2147, 10, -4 }, { 7876, 10, -4 }, { -11237, 10, -4 }, { 105, 10, -2 }, { -8612, 10, -4 }, { 2256, 10, -4 }, { -384, 10, -4 }, { 11486, 10, -4 }, { -2547, 10, -4 }, { -16643, 10, -4 }, { 7104, 10, -4 }, { -7817, 10, -4 }, { 7854, 10, -4 }, { -15734, 10, -4 }, { 14372, 10, -4 }, { -19734, 10, -4 }, { 18966, 10, -4 }, { -15032, 10, -4 }, { 43, 10, -2 }, { -7659, 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 "0001004E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2204, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "11471102 22 17775000211084950994", "12500047 106 18337384925061141780", "12932764 1 17240480291031440916", "14648413 74 18273208712044459072", "15279308 132 18267024946980261657", "15775835 57 18189897521869235003", "15885798 251 18117569637804451891", "16945 1 18261669255974798652", "17990270 104 18343299297044118908", "20201158 50 18059572430135463110", "20361792 2 16950280719455460757", "21501502 16 18411419548417072452", "2748010 2 18273498974402457428", "3248919 1 18411409627021487348", "568465 68 17774995813128377338", "69090 78 17989197110985445781", "75552 356 18408318899740622930", "81228 2 18336265738726239993", "8809292 202 18269558251961990150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2361, 10, -1 }, { 498, 10, -2 }, { 187, 10, -2 }, { 107, 10, -2 }, { 12, 10, -2 }, { 47, 10, -2 }, { -4, 10, -2 }, { 3, 10, -1 }, { -72, 10, -2 }, { -145, 10, -2 }, { -3, 10, -1 }, { 32, 10, -2 }, { 15, 10, -2 }, { 65, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 475927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 138, 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 { 2, 32, 19, 30, 33, 18, 22, 6, 25, 21, 3, 27, 16, 34, 7, 15, 1, 28, 13, 17, 9, 4, 5, 10, 12, 29, 8, 31, 24, 11, 20, 23, 14, 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 { "18", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.57", "19 0.37", "2 -0.73", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.06", "3 0.3", "4 0.14", "5 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 1 acceptor", "1 2 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }