PC-Compounds ::= { { id { id cid 59736729 }, 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 { s, o, o, o, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35 }, aid2 { 26, 35, 22, 32, 23, 33, 19, 9, 12, 10, 13, 15, 19, 40, 21, 48, 49, 10, 14, 16, 14, 17, 19, 13, 22, 23, 36, 20, 21, 17, 37, 38, 20, 24, 26, 39, 25, 27, 28, 25, 41, 42, 29, 30, 43, 31, 44, 34, 45, 32, 46, 33, 47, 50, 51, 35, 52, 53 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -65793, 10, -4 }, { 44672, 10, -4 }, { 65328, 10, -4 }, { -22711, 10, -4 }, { 27289, 10, -4 }, { 35445, 10, -4 }, { -27686, 10, -4 }, { -42022, 10, -4 }, { 18247, 10, -4 }, { 22376, 10, -4 }, { -4946, 10, -4 }, { 40311, 10, -4 }, { 44331, 10, -4 }, { 4625, 10, -4 }, { -41766, 10, -4 }, { 12732, 10, -4 }, { -875, 10, -4 }, { -62494, 10, -4 }, { -19105, 10, -4 }, { -4863, 10, -3 }, { -48768, 10, -4 }, { 49356, 10, -4 }, { 58105, 10, -4 }, { -69496, 10, -4 }, { -62632, 10, -4 }, { -696, 10, -2 }, { 62082, 10, -4 }, { 65927, 10, -4 }, { -79503, 10, -4 }, { 65434, 10, -4 }, { 78782, 10, -4 }, { 54515, 10, -4 }, { 77899, 10, -4 }, { -84022, 10, -4 }, { -77403, 10, -4 }, { 1515, 10, -4 }, { 15796, 10, -4 }, { -7825, 10, -4 }, { -43789, 10, -4 }, { -23444, 10, -4 }, { -80302, 10, -4 }, { -68214, 10, -4 }, { 68278, 10, -4 }, { 62805, 10, -4 }, { -83373, 10, -4 }, { 74627, 10, -4 }, { 8759, 10, -3 }, { -47366, 10, -4 }, { -3204, 10, -3 }, { 52286, 10, -4 }, { 84935, 10, -4 }, { -91734, 10, -4 }, { -7883, 10, -3 } }, y { { -25389, 10, -4 }, { -28054, 10, -4 }, { 7758, 10, -4 }, { -8207, 10, -4 }, { -10291, 10, -4 }, { 15932, 10, -4 }, { 13653, 10, -4 }, { 36597, 10, -4 }, { -49, 10, -3 }, { 12789, 10, -4 }, { 6594, 10, -4 }, { -6939, 10, -4 }, { 5986, 10, -4 }, { -3383, 10, -4 }, { 13339, 10, -4 }, { 22685, 10, -4 }, { 19685, 10, -4 }, { 1025, 10, -4 }, { 3309, 10, -4 }, { 1568, 10, -4 }, { 24568, 10, -4 }, { -17974, 10, -4 }, { 10144, 10, -4 }, { 12254, 10, -4 }, { 24027, 10, -4 }, { -11144, 10, -4 }, { -20786, 10, -4 }, { 16178, 10, -4 }, { -13283, 10, -4 }, { -33401, 10, -4 }, { 17594, 10, -4 }, { -37401, 10, -4 }, { 12321, 10, -4 }, { -26794, 10, -4 }, { -34467, 10, -4 }, { -13679, 10, -4 }, { 32982, 10, -4 }, { 27822, 10, -4 }, { -7362, 10, -4 }, { 22436, 10, -4 }, { 12015, 10, -4 }, { 32701, 10, -4 }, { -14842, 10, -4 }, { 19192, 10, -4 }, { -5587, 10, -4 }, { -38923, 10, -4 }, { 21911, 10, -4 }, { 44589, 10, -4 }, { 37545, 10, -4 }, { -46162, 10, -4 }, { 11124, 10, -4 }, { -3069, 10, -3 }, { -44971, 10, -4 } }, z { { -7001, 10, -4 }, { -9569, 10, -4 }, { -8506, 10, -4 }, { 5521, 10, -4 }, { -217, 10, -4 }, { 3996, 10, -4 }, { -1406, 10, -4 }, { -10419, 10, -4 }, { 1509, 10, -4 }, { 3642, 10, -4 }, { 2967, 10, -4 }, { 171, 10, -4 }, { 2247, 10, -4 }, { 1205, 10, -4 }, { -2934, 10, -4 }, { 5392, 10, -4 }, { 5069, 10, -4 }, { -1381, 10, -4 }, { 2587, 10, -4 }, { 48, 10, -4 }, { -7343, 10, -4 }, { -1748, 10, -4 }, { 2755, 10, -4 }, { -5789, 10, -4 }, { -8769, 10, -4 }, { 1706, 10, -4 }, { 2652, 10, -4 }, { 12326, 10, -4 }, { 1104, 10, -3 }, { -2818, 10, -4 }, { 6575, 10, -4 }, { -1017, 10, -3 }, { -6099, 10, -4 }, { 11045, 10, -4 }, { 1714, 10, -4 }, { -507, 10, -4 }, { 7133, 10, -4 }, { 6892, 10, -4 }, { 3719, 10, -4 }, { -4138, 10, -4 }, { -6989, 10, -4 }, { -122, 10, -2 }, { 9201, 10, -4 }, { 22225, 10, -4 }, { 17605, 10, -4 }, { -1507, 10, -4 }, { 11103, 10, -4 }, { -13579, 10, -4 }, { -9328, 10, -4 }, { -16082, 10, -4 }, { -14206, 10, -4 }, { 17563, 10, -4 }, { -401, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038F829900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1066652, 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 { 71103, 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 18197498420726811744", "10462385 53 18340775918075372331", "10677351 14 18409733928208542358", "117089 54 18117283773714608443", "12082328 90 18410290303342460901", "12144600 37 18410293575522224679", "13383668 362 18340187615679063490", "1361 4 18410855456081679503", "13782708 43 18409728461379695475", "13811026 1 18410289194465555099", "14118638 360 18407758135883292570", "14512766 119 18042679503981718453", "15183329 4 17131828750739623660", "15352257 5 18413390947338937739", "15461852 350 18261678150720323333", "15510794 2 18408321078038115251", "1577012 14 17845941727416469873", "16067689 302 18342744013697524591", "17686467 74 17676767694934882421", "18335252 98 18411140259467744410", "18608769 82 18338795727782076595", "19841028 212 18411420571004658106", "20105231 36 17704080624429718102", "21130935 74 18342177730537881690", "22149856 69 18201164269037759584", "23424782 7 18409450305779643394", "23569943 247 17974007245862683778", "24771750 20 18046632475874823300", "3004659 81 18261674749680815490", "335507 130 18336266846511096573", "4073 2 18260269637723119403", "4149490 64 18410851045904517538", "44880568 143 17822572716091407605", "5109719 28 17986943245214013744", "6698420 124 17979634538427751841", "9831232 110 18197500632566508246", "999808 66 18410014351973520735" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6866, 10, -1 }, { 2916, 10, -2 }, { 416, 10, -2 }, { 95, 10, -2 }, { 1301, 10, -2 }, { 255, 10, -2 }, { 2, 10, -2 }, { 1251, 10, -2 }, { 77, 10, -2 }, { 102, 10, -2 }, { -88, 10, -2 }, { 28, 10, -2 }, { 2, 10, -2 }, { 373, 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 { 1550269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 363, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 30, 24, 19, 33, 12, 7, 4, 29, 3, 16, 11, 15, 23, 21, 32, 27, 5, 17, 18, 2, 10, 8, 39, 40, 34, 6, 35, 20, 14, 28, 37, 26, 13, 31, 22, 38, 25, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.08", "10 0.31", "11 0.09", "12 0.36", "13 0.36", "14 -0.15", "15 0.12", "16 -0.15", "17 -0.15", "18 0.05", "19 0.54", "2 -0.28", "20 -0.15", "21 0.1", "22 0.09", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.01", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.01", "33 -0.01", "34 -0.15", "35 -0.11", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.4", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 -0.55", "8 -0.9", "9 0.31" } }, { 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "5 1 26 29 34 35 rings", "5 2 22 27 30 32 rings", "5 3 23 28 31 33 rings", "6 15 18 20 21 24 25 rings", "6 5 6 9 10 12 13 rings", "6 9 10 11 14 16 17 rings" } } }, count { heavy-atom 35, 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 2 } } }