PC-Compounds ::= { { id { id cid 5289501 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 26, 54, 26, 5, 7, 9, 10, 6, 8, 11, 12, 6, 27, 28, 29, 30, 8, 13, 14, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 15, 43, 16, 44, 16, 17, 45, 18, 19, 46, 47, 48, 20, 49, 21, 22, 23, 50, 24, 51, 25, 52, 25, 53, 26 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 18, right 19, rtop 49, rbottom 20, parity opposite, 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 }, conformers { { x { { 75528, 10, -4 }, { 79473, 10, -4 }, { -38582, 10, -4 }, { -5134, 10, -3 }, { -53699, 10, -4 }, { -58253, 10, -4 }, { -30368, 10, -4 }, { -36264, 10, -4 }, { -34746, 10, -4 }, { -35879, 10, -4 }, { -5751, 10, -3 }, { -54359, 10, -4 }, { -1636, 10, -3 }, { -27947, 10, -4 }, { -8363, 10, -4 }, { -14177, 10, -4 }, { 6026, 10, -4 }, { 11068, 10, -4 }, { 14923, 10, -4 }, { 29507, 10, -4 }, { 35208, 10, -4 }, { 3735, 10, -3 }, { 49051, 10, -4 }, { 51192, 10, -4 }, { 57043, 10, -4 }, { 71475, 10, -4 }, { -5948, 10, -3 }, { -56139, 10, -4 }, { -69152, 10, -4 }, { -5625, 10, -3 }, { -35445, 10, -4 }, { -24558, 10, -4 }, { -41419, 10, -4 }, { -37941, 10, -4 }, { -42072, 10, -4 }, { -25414, 10, -4 }, { -53632, 10, -4 }, { -55309, 10, -4 }, { -68404, 10, -4 }, { -49282, 10, -4 }, { -51208, 10, -4 }, { -65118, 10, -4 }, { -11565, 10, -4 }, { -3215, 10, -3 }, { -8174, 10, -4 }, { 8216, 10, -4 }, { 6555, 10, -4 }, { 21897, 10, -4 }, { 1131, 10, -3 }, { 29087, 10, -4 }, { 32911, 10, -4 }, { 53188, 10, -4 }, { 57242, 10, -4 }, { 85273, 10, -4 } }, y { { -14732, 10, -4 }, { 7652, 10, -4 }, { -18096, 10, -4 }, { 9616, 10, -4 }, { -15352, 10, -4 }, { -351, 10, -3 }, { -5166, 10, -4 }, { 7661, 10, -4 }, { -28082, 10, -4 }, { -24822, 10, -4 }, { 14709, 10, -4 }, { 19983, 10, -4 }, { -6015, 10, -4 }, { 19032, 10, -4 }, { 5366, 10, -4 }, { 1791, 10, -3 }, { 4083, 10, -4 }, { 3557, 10, -4 }, { 3297, 10, -4 }, { 1997, 10, -4 }, { -10638, 10, -4 }, { 13426, 10, -4 }, { -11872, 10, -4 }, { 12193, 10, -4 }, { -456, 10, -4 }, { -1742, 10, -4 }, { -24232, 10, -4 }, { -13494, 10, -4 }, { -2491, 10, -4 }, { -5574, 10, -4 }, { -23407, 10, -4 }, { -31937, 10, -4 }, { -36783, 10, -4 }, { -18077, 10, -4 }, { -33773, 10, -4 }, { -27955, 10, -4 }, { 24602, 10, -4 }, { 8031, 10, -4 }, { 15608, 10, -4 }, { 17366, 10, -4 }, { 30105, 10, -4 }, { 20491, 10, -4 }, { -1577, 10, -3 }, { 29044, 10, -4 }, { 26945, 10, -4 }, { 12712, 10, -4 }, { -4943, 10, -4 }, { 2533, 10, -4 }, { 3644, 10, -4 }, { -19607, 10, -4 }, { 23338, 10, -4 }, { -21908, 10, -4 }, { 2121, 10, -3 }, { -15489, 10, -4 } }, z { { -89, 10, -4 }, { -321, 10, -4 }, { -5, 10, -3 }, { 2395, 10, -4 }, { -1654, 10, -4 }, { 6705, 10, -4 }, { -866, 10, -4 }, { 349, 10, -4 }, { -11232, 10, -4 }, { 13592, 10, -4 }, { -10819, 10, -4 }, { 13478, 10, -4 }, { -2511, 10, -4 }, { -75, 10, -3 }, { -3369, 10, -4 }, { -257, 10, -3 }, { -5054, 10, -4 }, { -19334, 10, -4 }, { 5222, 10, -4 }, { 3949, 10, -4 }, { 3388, 10, -4 }, { 3337, 10, -4 }, { 2189, 10, -4 }, { 2137, 10, -4 }, { 1564, 10, -4 }, { 316, 10, -4 }, { 1219, 10, -4 }, { -12191, 10, -4 }, { 5881, 10, -4 }, { 17295, 10, -4 }, { -21126, 10, -4 }, { -10114, 10, -4 }, { -11167, 10, -4 }, { 21973, 10, -4 }, { 14882, 10, -4 }, { 14535, 10, -4 }, { -13524, 10, -4 }, { -19219, 10, -4 }, { -10008, 10, -4 }, { 22838, 10, -4 }, { 10732, 10, -4 }, { 15539, 10, -4 }, { -3055, 10, -4 }, { -257, 10, -4 }, { -3303, 10, -4 }, { -24642, 10, -4 }, { -2458, 10, -3 }, { -20348, 10, -4 }, { 15481, 10, -4 }, { 3867, 10, -4 }, { 3777, 10, -4 }, { 1776, 10, -4 }, { 1665, 10, -4 }, { -925, 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 "0050B61D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 996755, 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 { 45748, 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 { "10299344 5 18334577941343856094", "10319926 262 18201145611873736624", "10411042 1 18123468552364011527", "11045977 3 18343014519148159961", "11089746 13 11527947859455612578", "11135926 11 16515676732965275002", "11315181 36 18342739628693768169", "11524674 6 16988560216803181391", "12091667 2 17240202119005990805", "12107183 9 17761207713618856776", "12166972 35 17821731650258172036", "12236239 1 17966971629505850260", "12516196 113 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18342456998619034769", "7495541 125 18131348661362020760", "9953998 17 18411416220022997216", "999808 66 17749402489827550435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52333, 10, -2 }, { 1968, 10, -2 }, { 232, 10, -2 }, { 107, 10, -2 }, { 297, 10, -1 }, { 89, 10, -2 }, { 18, 10, -2 }, { 93, 10, -2 }, { -221, 10, -2 }, { -337, 10, -2 }, { -1, 10, -1 }, { -94, 10, -2 }, { 4, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1126071, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.65", "13 -0.15", "14 -0.15", "15 0.03", "16 -0.15", "17 -0.17", "18 0.14", "19 -0.18", "2 -0.57", "20 0.03", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 0.63", "3 0.14", "4 0.14", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "7 -0.14", "8 -0.14" } }, { 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 { 38, 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 18 hydrophobe", "1 2 acceptor", "3 1 2 26 anion", "3 3 9 10 hydrophobe", "3 4 11 12 hydrophobe", "6 20 21 22 23 24 25 rings", "6 3 4 5 6 7 8 rings", "6 7 8 13 14 15 16 rings" } } }, count { heavy-atom 26, 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 } } }