PC-Compound ::= { id { id cid 235837 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 13, 39, 4, 10, 32, 5, 6, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 9, 28, 29, 30, 31, 11, 12, 13, 14, 33, 16, 15, 17, 16, 18, 34, 19, 35, 20, 36, 20, 37, 38 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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, 38, 39 }, conformers { { x { { -12585, 10, -4 }, { 8459, 10, -4 }, { -18347, 10, -4 }, { -32482, 10, -4 }, { -3828, 10, -3 }, { -401, 10, -2 }, { -393, 10, -2 }, { -41116, 10, -4 }, { -47015, 10, -4 }, { -9492, 10, -4 }, { 4746, 10, -4 }, { 9271, 10, -4 }, { 12973, 10, -4 }, { 22674, 10, -4 }, { 31323, 10, -4 }, { 26316, 10, -4 }, { 27678, 10, -4 }, { 44725, 10, -4 }, { 41022, 10, -4 }, { 49527, 10, -4 }, { -33587, 10, -4 }, { -32177, 10, -4 }, { -48308, 10, -4 }, { -50242, 10, -4 }, { -35335, 10, -4 }, { -29282, 10, -4 }, { -44306, 10, -4 }, { -47345, 10, -4 }, { -31177, 10, -4 }, { -57499, 10, -4 }, { -46965, 10, -4 }, { -15191, 10, -4 }, { 2849, 10, -4 }, { 32909, 10, -4 }, { 21214, 10, -4 }, { 51555, 10, -4 }, { 44767, 10, -4 }, { 59913, 10, -4 }, { 15766, 10, -4 } }, y { { -229, 10, -2 }, { -31255, 10, -4 }, { -1071, 10, -4 }, { -2345, 10, -4 }, { 1084, 10, -3 }, { -7247, 10, -4 }, { 21512, 10, -4 }, { 3454, 10, -4 }, { 16439, 10, -4 }, { -11626, 10, -4 }, { -8627, 10, -4 }, { 424, 10, -3 }, { -18571, 10, -4 }, { 7438, 10, -4 }, { -2612, 10, -4 }, { -15568, 10, -4 }, { 20395, 10, -4 }, { 59, 10, -3 }, { 23399, 10, -4 }, { 13515, 10, -4 }, { -9898, 10, -4 }, { 14667, 10, -4 }, { 8969, 10, -4 }, { -10173, 10, -4 }, { -16202, 10, -4 }, { 2472, 10, -3 }, { 3038, 10, -3 }, { -255, 10, -4 }, { 5419, 10, -4 }, { 14791, 10, -4 }, { 24077, 10, -4 }, { 7616, 10, -4 }, { 11986, 10, -4 }, { -23355, 10, -4 }, { 28283, 10, -4 }, { -6976, 10, -4 }, { 33459, 10, -4 }, { 1586, 10, -3 }, { -36713, 10, -4 } }, z { { 9476, 10, -4 }, { -4225, 10, -4 }, { 4185, 10, -4 }, { 6956, 10, -4 }, { 12185, 10, -4 }, { -5405, 10, -4 }, { 1288, 10, -4 }, { -16274, 10, -4 }, { -10857, 10, -4 }, { 5711, 10, -4 }, { 2713, 10, -4 }, { 4893, 10, -4 }, { -2087, 10, -4 }, { 2174, 10, -4 }, { -277, 10, -3 }, { -4848, 10, -4 }, { 425, 10, -3 }, { -5492, 10, -4 }, { 1495, 10, -4 }, { -3367, 10, -4 }, { 14838, 10, -4 }, { 20454, 10, -4 }, { 16233, 10, -4 }, { -2399, 10, -4 }, { -9571, 10, -4 }, { -18, 10, -2 }, { 5341, 10, -4 }, { -24493, 10, -4 }, { -20475, 10, -4 }, { -8081, 10, -4 }, { -18715, 10, -4 }, { 4, 10, -4 }, { 901, 10, -3 }, { -8649, 10, -4 }, { 8041, 10, -4 }, { -93, 10, -2 }, { 3146, 10, -4 }, { -5511, 10, -4 }, { -7602, 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 "0003993D00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 450646, 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 { 30473, 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 { "10411042 1 17474679347071332306", "10498660 4 18260541200247808461", "11471102 20 18341051831005318678", "11543360 7 16702300178309736329", "11796584 16 13182475317259861460", "12363563 72 11312055473996872565", "12403259 415 18261402147652955091", "12596602 18 14273748360085365612", "12670546 177 17989485238407484117", "12730499 353 18408890616186733531", "12769317 202 18413102840695072568", "12788726 201 16629411229586899569", "13464514 151 18411142398414198890", "13583140 156 16950558930346892313", "13740256 8 10087639316673516276", "14123255 352 18260546736022660101", "14848178 96 18410009931449983248", "1601671 61 18186806898369901140", "16994733 274 16589402248347443197", "17780758 139 11314296257119314733", "18186145 218 18411706448074413731", "193927 3 12535342437289820181", "200 152 17275110543629895232", "20645477 56 18261683648568391819", "20645477 70 18060150833840443886", "21033648 29 17822009800528943581", "21279426 13 18340219522679205974", "21709351 56 18343019986688610868", "221357 26 18273492386408304873", "22182313 1 18267607847262929870", "22393880 68 18273213110000987686", "22950370 63 9079118886177061072", "231179 274 18186518808773814976", "23402539 116 18060704987495166376", "23402655 69 18201439147055427137", "23557571 272 17749119893790391731", "23559900 14 18341897329878390938", "25 1 18411140212265425578", "2838139 119 18338794624070972700", "314194 84 8862937264889096608", "335352 9 18412269424483428310", "341906 21 16515683317054972909", "4028521 119 18409163324976839941", "4280585 95 17055010104256286790", "474 4 18411699868115795089", "495365 180 18131061663035872184", "5104073 3 18261115153511498659", "543358 83 18198910205850012320", "5486654 36 9655303674062827095", "5924683 9 12107796224607390513", "6328613 192 18187935027771023716", "633830 44 18201732716670515031", "9981440 41 18336822091014088787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 1074, 10, -2 }, { 269, 10, -2 }, { 105, 10, -2 }, { 25, 10, -1 }, { 6, 10, -1 }, { -14, 10, -2 }, { -691, 10, -2 }, { -248, 10, -2 }, { -89, 10, -2 }, { 5, 10, -2 }, { 116, 10, -2 }, { -9, 10, -2 }, { 56, 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 { 855199, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2148, 10, -1 } } } } }, 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 { 6, 10, 1, 8, 18, 26, 4, 14, 3, 17, 13, 19, 15, 16, 20, 2, 23, 9, 25, 5, 21, 7, 22, 12, 24, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.57", "10 0.54", "11 0.09", "12 -0.15", "13 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "3 -0.73", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 0.3" } }, { 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 { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "6 11 12 13 14 15 16 rings", "6 14 15 17 18 19 20 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 20, 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 7 } }