PC-Compounds ::= { { id { id cid 68933468 }, 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 }, element { cl, cl, f, f, f, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 27 }, aid2 { 15, 20, 19, 25, 25, 18, 23, 16, 25, 24, 27, 28, 41, 28, 12, 16, 22, 14, 14, 17, 19, 15, 16, 18, 29, 20, 21, 21, 30, 31, 32, 33, 24, 34, 35, 26, 36, 28, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 8, lbottom 23, right 26, rtop 28, rbottom 37, 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, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -19479, 10, -4 }, { 28127, 10, -4 }, { -22278, 10, -4 }, { -62502, 10, -4 }, { -4225, 10, -3 }, { 24234, 10, -4 }, { -49741, 10, -4 }, { 48683, 10, -4 }, { 65542, 10, -4 }, { 70583, 10, -4 }, { -43326, 10, -4 }, { -33182, 10, -4 }, { -1136, 10, -3 }, { -23943, 10, -4 }, { -28154, 10, -4 }, { -40819, 10, -4 }, { 495, 10, -4 }, { 1274, 10, -3 }, { -1097, 10, -3 }, { 1313, 10, -3 }, { 1274, 10, -4 }, { -55389, 10, -4 }, { 26902, 10, -4 }, { 4174, 10, -3 }, { -49845, 10, -4 }, { 47865, 10, -4 }, { 49456, 10, -4 }, { 62468, 10, -4 }, { 234, 10, -4 }, { 1409, 10, -4 }, { -60859, 10, -4 }, { -52594, 10, -4 }, { -61514, 10, -4 }, { 22143, 10, -4 }, { 22657, 10, -4 }, { -46573, 10, -4 }, { 42088, 10, -4 }, { 55967, 10, -4 }, { 53742, 10, -4 }, { 39603, 10, -4 }, { 75163, 10, -4 } }, y { { 15801, 10, -4 }, { -34414, 10, -4 }, { -3241, 10, -3 }, { 28671, 10, -4 }, { 35421, 10, -4 }, { -7465, 10, -4 }, { 16629, 10, -4 }, { -2077, 10, -4 }, { 30847, 10, -4 }, { 12787, 10, -4 }, { -4225, 10, -4 }, { -13039, 10, -4 }, { -1373, 10, -3 }, { -7185, 10, -4 }, { 5268, 10, -4 }, { 691, 10, -3 }, { -7494, 10, -4 }, { -13812, 10, -4 }, { -26286, 10, -4 }, { -26368, 10, -4 }, { -32605, 10, -4 }, { -7179, 10, -4 }, { 5192, 10, -4 }, { 7245, 10, -4 }, { 24338, 10, -4 }, { 1755, 10, -3 }, { 1923, 10, -4 }, { 19707, 10, -4 }, { 2211, 10, -4 }, { -42386, 10, -4 }, { -14931, 10, -4 }, { -10723, 10, -4 }, { 1817, 10, -4 }, { 12948, 10, -4 }, { 5827, 10, -4 }, { 18698, 10, -4 }, { 24743, 10, -4 }, { -5133, 10, -4 }, { 11937, 10, -4 }, { 153, 10, -3 }, { 32759, 10, -4 } }, z { { -11237, 10, -4 }, { -5573, 10, -4 }, { -8296, 10, -4 }, { -11911, 10, -4 }, { -7766, 10, -4 }, { 7228, 10, -4 }, { 2577, 10, -4 }, { -6866, 10, -4 }, { 12936, 10, -4 }, { -18, 10, -4 }, { 11325, 10, -4 }, { 11504, 10, -4 }, { 1579, 10, -4 }, { 3837, 10, -4 }, { -1197, 10, -4 }, { 3857, 10, -4 }, { 5473, 10, -4 }, { 3297, 10, -4 }, { -4486, 10, -4 }, { -2768, 10, -4 }, { -6658, 10, -4 }, { 18701, 10, -4 }, { 1338, 10, -4 }, { 597, 10, -4 }, { -958, 10, -3 }, { 6629, 10, -4 }, { -20403, 10, -4 }, { 588, 10, -3 }, { 10382, 10, -4 }, { -11397, 10, -4 }, { 1328, 10, -3 }, { 28658, 10, -4 }, { 19623, 10, -4 }, { 7456, 10, -4 }, { -8764, 10, -4 }, { -18374, 10, -4 }, { 12363, 10, -4 }, { -25654, 10, -4 }, { -21571, 10, -4 }, { -2517, 10, -3 }, { 12772, 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 "041BD75C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 720765, 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 { 45739, 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 { "10165383 225 18202009866947643987", "10411042 1 17188968454839255878", "105312 117 18411134757693831214", "12107183 9 18264473037202611834", "12403259 118 17822296815949993813", "12403259 415 18411426102753138678", "12422481 6 17749392537913513124", "13540713 4 18263657182015416499", "13911987 19 18060414699662062049", "14341114 328 16732990842196925056", "14950920 106 15864355812915026960", "21033648 29 18333455326227067447", "21302155 148 18260550030368194652", "21756936 100 18114177601097890386", "21859007 373 18336541626198652404", "23559900 14 18049158865621172747", "23569914 2 17753856533394980581", "2747138 104 18042986422328151555", "2838139 119 18338228280459878166", "5104073 3 18114467747481326347", "6327066 14 18410002239205695901", "7808743 9 18339356465537229258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51884, 10, -2 }, { 1578, 10, -2 }, { 423, 10, -2 }, { 131, 10, -2 }, { 1038, 10, -2 }, { 83, 10, -2 }, { 1, 10, -1 }, { -1721, 10, -2 }, { -177, 10, -2 }, { -48, 10, -2 }, { 112, 10, -2 }, { -34, 10, -2 }, { -31, 10, -2 }, { 328, 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 { 1086903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2963, 10, -1 } } } } }, 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, 12, 14, 65, 32, 59, 9, 68, 53, 44, 33, 26, 41, 56, 24, 67, 19, 29, 42, 11, 60, 5, 16, 15, 57, 35, 20, 62, 21, 54, 38, 45, 17, 37, 58, 40, 48, 34, 7, 43, 30, 52, 18, 55, 27, 69, 23, 2, 39, 10, 63, 64, 50, 28, 3, 22, 13, 46, 36, 51, 6, 25, 49, 61, 66, 47, 8, 31, 4 } } } } }, 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 -0.12", "10 -0.57", "11 0.31", "12 -0.71", "13 0.05", "14 0.23", "15 0.12", "16 -0.09", "17 -0.15", "18 0.08", "19 0.19", "2 -0.18", "20 0.18", "21 -0.15", "22 0.26", "23 0.42", "24 -0.06", "25 0.96", "26 -0.14", "27 0.28", "28 0.71", "29 0.15", "3 -0.19", "30 0.15", "37 0.15", "4 -0.34", "41 0.5", "5 -0.34", "6 -0.36", "7 -0.34", "8 -0.36", "9 -0.65" } }, { 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 { 8, 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 { "9", "1 10 acceptor", "1 12 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 9 10 28 anion", "5 11 12 14 15 16 rings", "6 13 17 18 19 20 21 rings" } } }, count { heavy-atom 28, 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 1 } } }