PC-Compounds ::= { { id { id cid 70521202 }, 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, 54, 55, 56, 57 }, element { o, o, o, o, o, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 16, 23, 26, 24, 27, 25, 28, 9, 11, 14, 12, 13, 15, 16, 20, 42, 10, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 39, 40, 17, 18, 41, 19, 43, 21, 22, 44, 45, 46, 24, 47, 23, 48, 25, 25, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 41, right 18, rtop 19, rbottom 43, parity any, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -6217, 10, -4 }, { -39237, 10, -4 }, { 33722, 10, -4 }, { 60109, 10, -4 }, { 58099, 10, -4 }, { -45836, 10, -4 }, { -22176, 10, -4 }, { -57835, 10, -4 }, { -51504, 10, -4 }, { -41224, 10, -4 }, { -39938, 10, -4 }, { -33246, 10, -4 }, { -25254, 10, -4 }, { -56423, 10, -4 }, { -9155, 10, -4 }, { -49999, 10, -4 }, { 1891, 10, -4 }, { 12878, 10, -4 }, { 24724, 10, -4 }, { -54175, 10, -4 }, { 36985, 10, -4 }, { 23673, 10, -4 }, { 34883, 10, -4 }, { 48193, 10, -4 }, { 47143, 10, -4 }, { 20837, 10, -4 }, { 62922, 10, -4 }, { 66161, 10, -4 }, { -56736, 10, -4 }, { -5906, 10, -3 }, { -3447, 10, -3 }, { -46708, 10, -4 }, { -45872, 10, -4 }, { -39933, 10, -4 }, { -3949, 10, -3 }, { -29235, 10, -4 }, { -19522, 10, -4 }, { -2132, 10, -3 }, { -62448, 10, -4 }, { -63219, 10, -4 }, { 81, 10, -3 }, { -66788, 10, -4 }, { 13556, 10, -4 }, { -43495, 10, -4 }, { -59951, 10, -4 }, { -56734, 10, -4 }, { 3792, 10, -3 }, { 13979, 10, -4 }, { 21783, 10, -4 }, { 17537, 10, -4 }, { 13492, 10, -4 }, { 72782, 10, -4 }, { 63088, 10, -4 }, { 55502, 10, -4 }, { 74465, 10, -4 }, { 70252, 10, -4 }, { 60357, 10, -4 } }, y { { -3645, 10, -3 }, { 21862, 10, -4 }, { 25986, 10, -4 }, { -9539, 10, -4 }, { 16507, 10, -4 }, { -2947, 10, -4 }, { -20072, 10, -4 }, { 30999, 10, -4 }, { -16329, 10, -4 }, { -27642, 10, -4 }, { -1715, 10, -4 }, { -29595, 10, -4 }, { -6034, 10, -4 }, { 708, 10, -3 }, { -24781, 10, -4 }, { 2056, 10, -3 }, { -15007, 10, -4 }, { -16976, 10, -4 }, { -821, 10, -3 }, { 44913, 10, -4 }, { -1302, 10, -3 }, { 49, 10, -2 }, { 13202, 10, -4 }, { -4718, 10, -4 }, { 8393, 10, -4 }, { 30108, 10, -4 }, { -7904, 10, -4 }, { 1643, 10, -3 }, { -16375, 10, -4 }, { -18705, 10, -4 }, { -26015, 10, -4 }, { -36917, 10, -4 }, { -7033, 10, -4 }, { 8781, 10, -4 }, { -28798, 10, -4 }, { -39791, 10, -4 }, { 253, 10, -4 }, { -4078, 10, -4 }, { 5025, 10, -4 }, { 7346, 10, -4 }, { -6828, 10, -4 }, { 2895, 10, -3 }, { -25513, 10, -4 }, { 45972, 10, -4 }, { 49147, 10, -4 }, { 5009, 10, -3 }, { -23235, 10, -4 }, { 8461, 10, -4 }, { 40498, 10, -4 }, { 24304, 10, -4 }, { 30062, 10, -4 }, { -12175, 10, -4 }, { 2708, 10, -4 }, { -13197, 10, -4 }, { 23385, 10, -4 }, { 6439, 10, -4 }, { 19731, 10, -4 } }, z { { 2995, 10, -4 }, { -13087, 10, -4 }, { 8627, 10, -4 }, { -968, 10, -3 }, { -489, 10, -4 }, { -3031, 10, -4 }, { 7743, 10, -4 }, { -2597, 10, -4 }, { -5342, 10, -4 }, { -6067, 10, -4 }, { 10394, 10, -4 }, { 6767, 10, -4 }, { 1072, 10, -3 }, { -474, 10, -3 }, { 5638, 10, -4 }, { -7295, 10, -4 }, { 6719, 10, -4 }, { -678, 10, -4 }, { -621, 10, -4 }, { -3998, 10, -4 }, { -5217, 10, -4 }, { 4021, 10, -4 }, { 4069, 10, -4 }, { -5171, 10, -4 }, { -529, 10, -4 }, { 13148, 10, -4 }, { -23569, 10, -4 }, { 11272, 10, -4 }, { -14998, 10, -4 }, { 2269, 10, -4 }, { -14561, 10, -4 }, { -8148, 10, -4 }, { 17939, 10, -4 }, { 13628, 10, -4 }, { 15732, 10, -4 }, { 6761, 10, -4 }, { 3793, 10, -4 }, { 20773, 10, -4 }, { -13683, 10, -4 }, { 3865, 10, -4 }, { 13712, 10, -4 }, { 1738, 10, -4 }, { -7387, 10, -4 }, { -6046, 10, -4 }, { -12252, 10, -4 }, { 5276, 10, -4 }, { -8839, 10, -4 }, { 7261, 10, -4 }, { 16479, 10, -4 }, { 21833, 10, -4 }, { 5021, 10, -4 }, { -25592, 10, -4 }, { -26246, 10, -4 }, { -29631, 10, -4 }, { 9775, 10, -4 }, { 13075, 10, -4 }, { 19946, 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 "0434117200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1009905, 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 { 45682, 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 { "10670039 82 18259702302787469351", "10763959 59 18411705426098979124", "10864689 126 18265612070128155692", "12107183 9 18043514050280971002", "13402501 40 18409446985765116557", "13944108 23 17760928442224775053", "14223995 32 18338222774454898824", "14251764 38 18335983181143691621", "14251764 75 18123754145982127281", "14347329 18 18040720251089682516", "15183329 4 18410295822138461930", "15419008 42 18059298665021292558", "16989378 47 16127000442309671494", "21033648 144 18056484078151368362", "21033648 29 18335138700083273976", "21279426 13 18342182154807675486", "21709351 56 18130793381766808190", "21859007 373 18411972577523183976", "22393880 68 18412259545330764043", "23559900 14 18059295469475797298", "23569914 152 17410787860626474518", "2838139 119 18410008827696077231", "508706 21 18334572490560794171", "5252454 2 18041552530152644149", "5283173 99 18411979182739890627", "7288768 16 17749393608072714595" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53194, 10, -2 }, { 1803, 10, -2 }, { 461, 10, -2 }, { 127, 10, -2 }, { 6, 10, 0 }, { 272, 10, -2 }, { -35, 10, -2 }, { 1019, 10, -2 }, { -536, 10, -2 }, { -725, 10, -2 }, { 26, 10, -2 }, { 12, 10, -1 }, { 8, 10, -2 }, { 319, 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 { 1089705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 306, 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 { 2, 34, 68, 86, 66, 79, 39, 37, 45, 130, 14, 73, 158, 48, 141, 154, 102, 91, 135, 72, 120, 131, 105, 70, 89, 76, 50, 29, 54, 155, 93, 46, 159, 116, 142, 113, 65, 149, 17, 7, 43, 62, 99, 69, 123, 27, 117, 55, 121, 100, 20, 124, 13, 127, 49, 10, 71, 147, 36, 97, 64, 156, 19, 11, 145, 122, 67, 24, 103, 87, 77, 133, 104, 92, 53, 132, 3, 42, 82, 114, 151, 101, 18, 41, 96, 125, 146, 111, 38, 84, 25, 94, 134, 6, 153, 26, 32, 126, 136, 12, 85, 75, 108, 4, 61, 88, 98, 119, 60, 112, 80, 58, 28, 81, 110, 22, 23, 21, 107, 8, 115, 15, 57, 137, 90, 40, 106, 150, 144, 74, 56, 83, 139, 44, 118, 148, 157, 128, 47, 33, 51, 129, 109, 9, 143, 5, 30, 59, 78, 95, 35, 63, 138, 16, 1, 31, 152, 52, 140 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "11 0.27", "12 0.3", "13 0.3", "14 0.33", "15 0.62", "16 0.57", "17 -0.14", "18 -0.18", "19 0.03", "2 -0.57", "20 0.3", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.08", "26 0.28", "27 0.28", "28 0.28", "3 -0.36", "4 -0.36", "41 0.15", "42 0.37", "43 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.81", "7 -0.66", "8 -0.73", "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 { 104, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "6 19 21 22 23 24 25 rings", "7 6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }