PC-Compounds ::= { { id { id cid 17531 }, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { s, s, p, o, o, o, n, n, n, c, c, c, c, c, 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, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 3, 10, 3, 4, 5, 16, 17, 12, 8, 10, 12, 9, 13, 22, 23, 12, 13, 14, 15, 18, 24, 19, 25, 20, 26, 27, 21, 28, 29, 19, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -14847, 10, -4 }, { -47998, 10, -4 }, { -35476, 10, -4 }, { -39934, 10, -4 }, { -36431, 10, -4 }, { 1292, 10, -3 }, { 7848, 10, -4 }, { 12041, 10, -4 }, { 24068, 10, -4 }, { -6474, 10, -4 }, { 30469, 10, -4 }, { 16344, 10, -4 }, { 33688, 10, -4 }, { 40278, 10, -4 }, { 47109, 10, -4 }, { -40702, 10, -4 }, { -33384, 10, -4 }, { 53595, 10, -4 }, { 57018, 10, -4 }, { -45037, 10, -4 }, { -35095, 10, -4 }, { -8371, 10, -4 }, { -10421, 10, -4 }, { 3774, 10, -3 }, { 49944, 10, -4 }, { -30909, 10, -4 }, { -47955, 10, -4 }, { -4011, 10, -3 }, { -23083, 10, -4 }, { 61296, 10, -4 }, { 67392, 10, -4 }, { -45726, 10, -4 }, { -5478, 10, -3 }, { -37938, 10, -4 }, { -3282, 10, -3 }, { -28501, 10, -4 }, { -45348, 10, -4 } }, y { { 17, 10, -2 }, { -361, 10, -3 }, { -1095, 10, -4 }, { 11187, 10, -4 }, { -13208, 10, -4 }, { -19545, 10, -4 }, { 3016, 10, -4 }, { 16027, 10, -4 }, { 19172, 10, -4 }, { 1203, 10, -4 }, { -4281, 10, -4 }, { -7769, 10, -4 }, { 921, 10, -3 }, { -14049, 10, -4 }, { 12937, 10, -4 }, { 24442, 10, -4 }, { -26534, 10, -4 }, { -10196, 10, -4 }, { 3296, 10, -4 }, { 33669, 10, -4 }, { -35573, 10, -4 }, { -8496, 10, -4 }, { 903, 10, -3 }, { -24599, 10, -4 }, { 23428, 10, -4 }, { 27506, 10, -4 }, { 24937, 10, -4 }, { -29771, 10, -4 }, { -27061, 10, -4 }, { -17697, 10, -4 }, { 6323, 10, -4 }, { 44006, 10, -4 }, { 30619, 10, -4 }, { 33222, 10, -4 }, { -45958, 10, -4 }, { -32419, 10, -4 }, { -35032, 10, -4 } }, z { { -10863, 10, -4 }, { -2137, 10, -3 }, { -6475, 10, -4 }, { 3359, 10, -4 }, { 4471, 10, -4 }, { 1064, 10, -4 }, { 344, 10, -3 }, { 3879, 10, -4 }, { 2604, 10, -4 }, { 5095, 10, -4 }, { 28, 10, -4 }, { 154, 10, -3 }, { 646, 10, -4 }, { -195, 10, -3 }, { -761, 10, -4 }, { -162, 10, -3 }, { 7, 10, -2 }, { -3336, 10, -4 }, { -2744, 10, -4 }, { 9572, 10, -4 }, { 12722, 10, -4 }, { 9787, 10, -4 }, { 11655, 10, -4 }, { -2432, 10, -4 }, { -324, 10, -4 }, { -5407, 10, -4 }, { -9788, 10, -4 }, { -7289, 10, -4 }, { -2942, 10, -4 }, { -4877, 10, -4 }, { -3823, 10, -4 }, { 6072, 10, -4 }, { 13529, 10, -4 }, { 17898, 10, -4 }, { 10161, 10, -4 }, { 20877, 10, -4 }, { 16527, 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 "0000447B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37695, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15254, 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 { "10366900 7 18270667762563697135", "11014199 57 18189058762444552341", "11036077 51 18410577241601779635", "11370993 144 18336831875118211631", "11405975 8 18408321073141781082", "11552529 35 18336542841231447719", "12107183 9 17693938497278558843", "12236239 1 17846776291697281972", "12596602 18 15051442859943770174", "12788726 201 17629762279871879233", "14251757 5 18341049623260708305", "14341114 176 18336270127903066141", "15196674 1 18411138048097481578", "15788980 27 17775846817647466420", "17349148 13 12679171739082979893", "17844677 252 18339650030820822356", "200 152 18060135453018880298", "21709351 56 18342172250254713452", "221357 26 18271519892528027591", "221490 88 18337956821605449042", "23402539 116 18343298137498096076", "23402655 69 18342737373619744244", "23559900 14 18265321975615733513", "4073 2 18408325501596000018", "4214541 1 18411419501272554985", "5104073 3 18410569591927506784", "543358 83 18339643313634091024", "59755656 520 18261390015092984989", "90127 26 17989202672482836240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41117, 10, -2 }, { 1345, 10, -2 }, { 327, 10, -2 }, { 114, 10, -2 }, { 624, 10, -2 }, { 43, 10, -2 }, { 42, 10, -2 }, { -151, 10, -2 }, { 184, 10, -2 }, { -552, 10, -2 }, { -161, 10, -2 }, { -191, 10, -2 }, { 22, 10, -2 }, { 11, 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 { 802855, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 251, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 36, 35, 28, 30, 17, 34, 27, 20, 10, 47, 16, 23, 37, 48, 13, 5, 21, 25, 32, 33, 39, 46, 18, 38, 6, 26, 14, 42, 9, 15, 24, 41, 11, 3, 19, 8, 4, 2, 7, 44, 12, 22, 31, 43, 29, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.48", "10 0.53", "11 0.09", "12 0.54", "13 0.18", "14 -0.15", "15 -0.15", "16 0.28", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.68", "24 0.15", "25 0.15", "3 1.47", "30 0.15", "31 0.15", "4 -0.55", "5 -0.55", "6 -0.57", "7 -0.3", "8 -0.06", "9 -0.18" } }, { 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 { 7, 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 6 acceptor", "6 11 13 14 15 18 19 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 21, 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 } } }