PC-Compounds ::= { { id { id cid 16192289 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { f, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 28, 7, 8, 33, 4, 12, 16, 11, 6, 15, 22, 17, 10, 13, 30, 9, 31, 32, 11, 12, 15, 17, 14, 34, 35, 36, 37, 18, 19, 38, 20, 21, 39, 26, 42, 27, 43, 24, 40, 25, 41, 44, 45, 46, 24, 25, 29, 47, 48, 28, 49, 28, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 10, bottom 13, below 30, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -35808, 10, -4 }, { -12058, 10, -4 }, { 25534, 10, -4 }, { 18536, 10, -4 }, { -49607, 10, -4 }, { -50323, 10, -4 }, { -24151, 10, -4 }, { -7424, 10, -4 }, { 4774, 10, -4 }, { -3495, 10, -3 }, { 5825, 10, -4 }, { 17762, 10, -4 }, { -282, 10, -2 }, { -4917, 10, -4 }, { -40397, 10, -4 }, { 39454, 10, -4 }, { -41188, 10, -4 }, { -9707, 10, -4 }, { -10562, 10, -4 }, { 46517, 10, -4 }, { 46125, 10, -4 }, { -58183, 10, -4 }, { 67228, 10, -4 }, { 60456, 10, -4 }, { 60063, 10, -4 }, { -20142, 10, -4 }, { -20998, 10, -4 }, { -25787, 10, -4 }, { 8213, 10, -3 }, { -22114, 10, -4 }, { -14854, 10, -4 }, { -5262, 10, -4 }, { -4768, 10, -4 }, { 2151, 10, -3 }, { -30081, 10, -4 }, { -20364, 10, -4 }, { -37373, 10, -4 }, { -38692, 10, -4 }, { -39645, 10, -4 }, { 41849, 10, -4 }, { 4093, 10, -3 }, { -5424, 10, -4 }, { -6955, 10, -4 }, { -56249, 10, -4 }, { -68571, 10, -4 }, { -55995, 10, -4 }, { 65937, 10, -4 }, { 65231, 10, -4 }, { -2388, 10, -3 }, { -25405, 10, -4 }, { 85757, 10, -4 }, { 86043, 10, -4 }, { 8624, 10, -3 } }, y { { -42095, 10, -4 }, { 21548, 10, -4 }, { 181, 10, -3 }, { -9525, 10, -4 }, { 5423, 10, -4 }, { 13059, 10, -4 }, { 29429, 10, -4 }, { 16385, 10, -4 }, { 8334, 10, -4 }, { 20755, 10, -4 }, { -5507, 10, -4 }, { 12795, 10, -4 }, { 35669, 10, -4 }, { -14948, 10, -4 }, { 9729, 10, -4 }, { 1674, 10, -4 }, { 22535, 10, -4 }, { -2165, 10, -3 }, { -17415, 10, -4 }, { 135, 10, -2 }, { -10287, 10, -4 }, { -6113, 10, -4 }, { 14, 10, -2 }, { 13363, 10, -4 }, { -10425, 10, -4 }, { -30821, 10, -4 }, { -26585, 10, -4 }, { -33288, 10, -4 }, { 1251, 10, -4 }, { 37748, 10, -4 }, { 10067, 10, -4 }, { 24719, 10, -4 }, { 27356, 10, -4 }, { 22794, 10, -4 }, { 28057, 10, -4 }, { 42346, 10, -4 }, { 41563, 10, -4 }, { 4591, 10, -4 }, { 30182, 10, -4 }, { 23103, 10, -4 }, { -19714, 10, -4 }, { -19835, 10, -4 }, { -12263, 10, -4 }, { -11038, 10, -4 }, { -2748, 10, -4 }, { -12963, 10, -4 }, { 22633, 10, -4 }, { -1981, 10, -3 }, { -36036, 10, -4 }, { -28498, 10, -4 }, { -6559, 10, -4 }, { 10781, 10, -4 }, { -57, 10, -3 } }, z { { -4002, 10, -4 }, { -753, 10, -3 }, { 1629, 10, -4 }, { -145, 10, -4 }, { 3588, 10, -4 }, { 14624, 10, -4 }, { -5843, 10, -4 }, { 5389, 10, -4 }, { 3522, 10, -4 }, { 108, 10, -4 }, { 1018, 10, -4 }, { 386, 10, -3 }, { -19201, 10, -4 }, { -278, 10, -4 }, { -5504, 10, -4 }, { 1105, 10, -4 }, { 12354, 10, -4 }, { 10978, 10, -4 }, { -12792, 10, -4 }, { 2954, 10, -4 }, { -1254, 10, -4 }, { 2289, 10, -4 }, { 72, 10, -4 }, { 2435, 10, -4 }, { -1772, 10, -4 }, { 9719, 10, -4 }, { -14049, 10, -4 }, { -2794, 10, -4 }, { -48, 10, -3 }, { 1043, 10, -4 }, { 10362, 10, -4 }, { 12202, 10, -4 }, { -1168, 10, -3 }, { 5505, 10, -4 }, { -26863, 10, -4 }, { -22952, 10, -4 }, { -18102, 10, -4 }, { -14866, 10, -4 }, { 19829, 10, -4 }, { 4828, 10, -4 }, { -2736, 10, -4 }, { 20807, 10, -4 }, { -21664, 10, -4 }, { -7273, 10, -4 }, { 2729, 10, -4 }, { 10518, 10, -4 }, { 3905, 10, -4 }, { -36, 10, -2 }, { 1848, 10, -3 }, { -23788, 10, -4 }, { -725, 10, -3 }, { -4203, 10, -4 }, { 9499, 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 "00F7132100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 610691, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 { "10050765 1 18268992171521274920", "100830 39 18410292514474982546", "10119406 146 18269846320067571542", "10165383 225 18272655606767776217", "10411042 1 18050567645170164479", "11007060 377 18410569587163352481", "11524674 6 17489586757563466607", "12498461 61 18336255753587180058", "14117953 113 18408039599067404253", "14713325 29 18341893034668437015", "14765038 42 18129114337706933785", "14790565 3 18124034529092281976", "14866123 147 18409445894864736986", "15021287 119 17313108557621869500", "15042514 8 18337674221521289051", "15183329 4 18340477911906078638", "15361156 5 18189065329812986014", "15927050 60 18339359656429839914", "19958102 18 18339079285501817950", "20587220 17 17052498828894653137", "21033648 144 18343010108866073956", "21033648 29 18265318543895562704", "21202864 24 18411140238309379909", "21236236 1 18341893025719344798", "21796203 349 17827960418100141857", "22224240 67 18340774741596873825", "23559900 14 18202557385605939840", "25019877 29 17918003789074876431", "255183 313 18339660987572396107", "3610482 184 18041575710428744844", "4073 2 18334860563346087914", "469060 322 17022895783464419631", "5104073 3 18340475760554562888", "5171179 24 17700963607533287296", "552612 73 18057598961963320312", "57527452 28 15068633712419040793", "59755656 520 18342740672070069224", "6669772 16 18198627631462518294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56463, 10, -2 }, { 1565, 10, -2 }, { 417, 10, -2 }, { 114, 10, -2 }, { 2842, 10, -2 }, { 19, 10, -1 }, { 19, 10, -2 }, { -341, 10, -2 }, { -125, 10, -2 }, { -719, 10, -2 }, { 101, 10, -2 }, { -136, 10, -2 }, { -24, 10, -2 }, { 18, 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 { 1234147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3114, 10, -1 } } } } }, 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, 47, 30, 75, 53, 21, 58, 68, 74, 16, 18, 45, 77, 52, 60, 22, 48, 66, 33, 73, 39, 35, 17, 59, 64, 46, 36, 38, 43, 51, 69, 19, 15, 56, 6, 20, 65, 27, 54, 71, 55, 13, 42, 29, 34, 62, 2, 49, 76, 28, 31, 14, 72, 10, 7, 57, 26, 44, 37, 67, 23, 25, 63, 3, 12, 24, 32, 40, 61, 70, 11, 41, 50, 9, 4, 8, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 -0.18", "11 0.23", "12 -0.3", "14 0.05", "15 -0.3", "16 -0.02", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "21 -0.15", "22 0.26", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "29 0.14", "3 0.59", "33 0.36", "34 0.15", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.31", "50 0.15", "6 -0.71", "7 0.45", "8 0.45", "9 -0.18" } }, { 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 { 6, 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 { "8", "1 2 cation", "1 2 donor", "1 4 acceptor", "1 6 acceptor", "5 3 4 9 11 12 rings", "5 5 6 10 15 17 rings", "6 14 18 19 26 27 28 rings", "6 16 20 21 23 24 25 rings" } } }, count { heavy-atom 29, 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 1 } } }