PC-Compounds ::= { { id { id cid 53299659 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 16, 3, 8, 9, 6, 26, 11, 12, 6, 9, 15, 16, 10, 24, 25, 11, 13, 14, 16, 15, 17, 18, 27, 19, 28, 20, 22, 29, 21, 30, 21, 31, 23, 32, 33, 23, 34, 35 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 2, lbottom 5, right 11, rtop 4, rbottom 16, parity same, type planar } }, 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 }, conformers { { x { { 318, 10, -4 }, { -12838, 10, -4 }, { -20798, 10, -4 }, { 23092, 10, -4 }, { -951, 10, -4 }, { -13249, 10, -4 }, { 22973, 10, -4 }, { -17992, 10, -4 }, { -259, 10, -4 }, { -32972, 10, -4 }, { 11385, 10, -4 }, { 34058, 10, -4 }, { -38879, 10, -4 }, { -4096, 10, -3 }, { 34013, 10, -4 }, { 10928, 10, -4 }, { 471, 10, -2 }, { -52776, 10, -4 }, { -54855, 10, -4 }, { 4699, 10, -3 }, { -60764, 10, -4 }, { 58245, 10, -4 }, { 58191, 10, -4 }, { -14418, 10, -4 }, { -17477, 10, -4 }, { -29999, 10, -4 }, { -32776, 10, -4 }, { -36559, 10, -4 }, { 47322, 10, -4 }, { -57377, 10, -4 }, { -61077, 10, -4 }, { 47124, 10, -4 }, { -71584, 10, -4 }, { 67864, 10, -4 }, { 67772, 10, -4 } }, y { { 16218, 10, -4 }, { -6027, 10, -4 }, { -17045, 10, -4 }, { -11499, 10, -4 }, { -25082, 10, -4 }, { -28515, 10, -4 }, { 16736, 10, -4 }, { 6937, 10, -4 }, { -11248, 10, -4 }, { 6497, 10, -4 }, { -468, 10, -3 }, { -4712, 10, -4 }, { 3657, 10, -4 }, { 8932, 10, -4 }, { 10239, 10, -4 }, { 10233, 10, -4 }, { -11493, 10, -4 }, { 3253, 10, -4 }, { 8526, 10, -4 }, { 17314, 10, -4 }, { 5688, 10, -4 }, { -4145, 10, -4 }, { 10215, 10, -4 }, { 10767, 10, -4 }, { 13847, 10, -4 }, { -17466, 10, -4 }, { 172, 10, -3 }, { 11096, 10, -4 }, { -22297, 10, -4 }, { 1035, 10, -4 }, { 10404, 10, -4 }, { 28122, 10, -4 }, { 5367, 10, -4 }, { -8988, 10, -4 }, { 15269, 10, -4 } }, z { { 4092, 10, -4 }, { 3705, 10, -4 }, { 2561, 10, -4 }, { -167, 10, -4 }, { 1491, 10, -4 }, { 1898, 10, -4 }, { 1755, 10, -4 }, { 335, 10, -4 }, { 234, 10, -3 }, { -897, 10, -4 }, { 1535, 10, -4 }, { -865, 10, -4 }, { -13209, 10, -4 }, { 10276, 10, -4 }, { 156, 10, -4 }, { 2578, 10, -4 }, { -2704, 10, -4 }, { -14351, 10, -4 }, { 9135, 10, -4 }, { -723, 10, -4 }, { -3178, 10, -4 }, { -3378, 10, -4 }, { -2385, 10, -4 }, { -9335, 10, -4 }, { 8863, 10, -4 }, { 6752, 10, -4 }, { -21991, 10, -4 }, { 19976, 10, -4 }, { -3466, 10, -4 }, { -23936, 10, -4 }, { 17837, 10, -4 }, { 4, 10, -4 }, { -4064, 10, -4 }, { -4724, 10, -4 }, { -3045, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 121392, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40692, 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 { "10 15 17604148220469199080", "10763959 59 17748824098723291092", "10835480 77 18270114755766196936", "10906281 52 18129962129669755604", "11089746 13 17846778525085680776", "11578080 2 16915079958151203330", "11796584 16 14405179565011847885", "12236239 1 17846780685343486569", "12403259 415 18114457877594108909", "12788726 201 17846224293499347376", "12969540 114 18260254248907889487", "13533116 47 17988363672655548634", "13583140 156 17095242531769716289", "13862211 1 18339920416191851394", "14790565 3 18339932506377642457", "15099037 51 18410856559829765142", "15183329 4 18413388726682070630", "15196674 1 18411140281332912450", "17349148 13 18131352986072054976", "17834072 8 18409452479660771356", "19489759 90 14908184136086768185", "200 152 17418093221622706680", "20645477 56 18187080680458407948", "21033648 144 18340194306124832212", "21033648 29 18114165437502990773", "21033650 10 16986625037873681928", "21236236 1 18338517551467466763", "21521239 73 18059846268903285391", "221357 26 18342170042525692869", "22224240 67 18259992561647254395", "23198884 109 17418376895991931573", "23402539 116 18131913745608206737", "23402655 69 18272649069051812070", "23536379 177 16702303433884462157", "23559900 14 18270680978489699784", "23569943 247 17628931027412122558", "2838139 119 18410007728131598165", "293599 30 18407760339227921402", "29717793 49 17561089094736344244", "3004659 81 18335422349189005966", "314173 85 8718830920292977131", "335352 9 18411140230294458606", "340366 18 17968103074431711292", "34797466 226 15410610428122056392", "34934 24 18410571821247673778", "350125 39 18265340693120204419", "3545911 37 18408044022245135588", "3759504 43 17676489470826006131", "495365 180 17489013955719952536", "5104073 3 18335980978115236530", "542803 24 17917993866935225249", "59755656 520 18410573998727774431", "9996256 80 18339644542185096339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43757, 10, -2 }, { 1435, 10, -2 }, { 203, 10, -2 }, { 9, 10, -1 }, { 79, 10, -2 }, { 114, 10, -2 }, { -16, 10, -2 }, { -47, 10, -1 }, { -228, 10, -2 }, { -77, 10, -2 }, { 23, 10, -2 }, { 122, 10, -2 }, { -13, 10, -2 }, { -3, 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 { 980048, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 2, 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 { "33", "1 -0.57", "10 -0.14", "11 0.19", "12 0.44", "13 -0.15", "14 -0.15", "15 0.44", "16 0.77", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.49", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.62", "5 -0.17", "6 -0.06", "7 -0.66", "8 0.51", "9 0.27" } }, { 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 { 24, 10, -1 } }, { 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 1 acceptor", "1 4 acceptor", "1 7 acceptor", "1 7 donor", "5 2 3 5 6 9 rings", "6 10 13 14 18 19 21 rings", "6 12 15 17 20 22 23 rings", "6 4 7 11 12 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }