PC-Compounds ::= { { id { id cid 6918178 }, 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, 58, 59, 60, 61, 62, 63, 64 }, element { cl, f, f, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 28, 12, 21, 13, 30, 17, 55, 23, 30, 31, 10, 13, 15, 20, 11, 14, 34, 12, 19, 35, 17, 18, 16, 23, 16, 36, 37, 17, 38, 39, 24, 40, 41, 22, 25, 26, 21, 42, 43, 44, 45, 46, 22, 47, 27, 28, 48, 49, 50, 51, 52, 53, 29, 54, 31, 56, 57, 58, 31, 59, 32, 33, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, double, 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, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 19, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 9, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 24, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 15, bottom 12, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 22, bottom 25, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 19, bottom 22, below 47, parity clockwise, type tetrahedral } }, 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, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -49047, 10, -4 }, { 16321, 10, -4 }, { 39909, 10, -4 }, { -27528, 10, -4 }, { 937, 10, -3 }, { -44213, 10, -4 }, { 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51942, 10, -4 }, { -30041, 10, -4 }, { -37343, 10, -4 }, { -52867, 10, -4 }, { -50684, 10, -4 }, { -60103, 10, -4 } }, y { { 2963, 10, -3 }, { -6137, 10, -4 }, { -19931, 10, -4 }, { -7579, 10, -4 }, { 28374, 10, -4 }, { 13551, 10, -4 }, { -14835, 10, -4 }, { -12533, 10, -4 }, { 7477, 10, -4 }, { -4058, 10, -4 }, { 4, 10, -4 }, { 4809, 10, -4 }, { 328, 10, -4 }, { -942, 10, -3 }, { 11818, 10, -4 }, { -9373, 10, -4 }, { 15622, 10, -4 }, { 8217, 10, -4 }, { -11774, 10, -4 }, { 19608, 10, -4 }, { -8635, 10, -4 }, { -4002, 10, -4 }, { 9554, 10, -4 }, { -6232, 10, -4 }, { 20408, 10, -4 }, { 11485, 10, -4 }, { -10596, 10, -4 }, { 13419, 10, -4 }, { 4929, 10, -4 }, { -14687, 10, -4 }, { -6532, 10, -4 }, { -22421, 10, -4 }, { -30488, 10, -4 }, { -12112, 10, -4 }, { 8147, 10, -4 }, { -3086, 10, -4 }, { -19557, 10, -4 }, { 3691, 10, -4 }, { 20329, 10, -4 }, { -19687, 10, -4 }, { 16742, 10, -4 }, { -14493, 10, -4 }, { -2072, 10, -3 }, { 27974, 10, -4 }, { 23328, 10, -4 }, { 17307, 10, -4 }, { -979, 10, -4 }, { -13542, 10, -4 }, { -7155, 10, -4 }, { 3589, 10, -4 }, { 29892, 10, -4 }, { 20984, 10, -4 }, { 2009, 10, -3 }, { 20021, 10, -4 }, { 34699, 10, -4 }, { -19261, 10, -4 }, { 13706, 10, -4 }, { 6762, 10, -4 }, { 7908, 10, -4 }, { -29181, 10, -4 }, { -15314, 10, -4 }, { -3774, 10, -3 }, { -35956, 10, -4 }, { -23971, 10, -4 } }, z { { 12219, 10, -4 }, { 10556, 10, -4 }, { -23156, 10, -4 }, { 8276, 10, -4 }, { 2891, 10, -4 }, { -12266, 10, -4 }, { 1594, 10, -4 }, { 18939, 10, -4 }, { -4038, 10, -4 }, { -9293, 10, -4 }, { -11529, 10, -4 }, { 2075, 10, -4 }, { -3636, 10, -4 }, { -21101, 10, -4 }, { 9605, 10, -4 }, { -15879, 10, -4 }, { 8982, 10, -4 }, { 784, 10, -4 }, { -1734, 10, -3 }, { -13726, 10, -4 }, { -18642, 10, -4 }, { -542, 10, -3 }, { -2296, 10, -4 }, { -27167, 10, -4 }, { -8227, 10, -4 }, { 14469, 10, -4 }, { 48, 10, -3 }, { 11831, 10, -4 }, { 20382, 10, -4 }, { 957, 10, -3 }, { 13689, 10, -4 }, { 22538, 10, -4 }, { 24836, 10, -4 }, { -1765, 10, -4 }, { -18829, 10, -4 }, { -29959, 10, -4 }, { -23872, 10, -4 }, { 169, 10, -2 }, { 13482, 10, -4 }, { -12686, 10, -4 }, { 1937, 10, -3 }, { -27242, 10, -4 }, { -11099, 10, -4 }, { -9055, 10, -4 }, { -16666, 10, -4 }, { -23039, 10, -4 }, { -26296, 10, -4 }, { -35239, 10, -4 }, { -23978, 10, -4 }, { -31668, 10, -4 }, { -3374, 10, -4 }, { -10611, 10, -4 }, { -17741, 10, -4 }, { 19781, 10, -4 }, { 8129, 10, -4 }, { -4097, 10, -4 }, { 18513, 10, -4 }, { 15865, 10, -4 }, { 30113, 10, -4 }, { 2223, 10, -3 }, { 30766, 10, -4 }, { 1678, 10, -3 }, { 34294, 10, -4 }, { 25219, 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 "0069902200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 119407, 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 { 50845, 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 { "10319926 262 18338526252474726427", "10369192 42 17246962139874764204", "10928967 22 16515404079455504530", "11405975 8 18335143080865792585", "11763715 3 17095821987050270053", "11796584 16 17677040257827553978", "12422481 6 17774994649418846206", "12553582 1 17917999420576040892", "12633046 712 18040990782652974037", "12633257 1 18186803552115571697", "13140716 1 17272307750967500640", "13224815 77 18272090517255730316", "13583140 156 18336817632784832395", "13675066 3 18202285805257731348", "13782708 43 18042122232011667011", "14251751 18 17749103401005478530", "14739800 52 13901897900418273026", "14856354 85 18041002821145806271", "14950920 106 18333452066452612697", "15361156 5 18343024367771952924", "15788980 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fvec { { 6371, 10, -1 }, { 1273, 10, -2 }, { 262, 10, -2 }, { 253, 10, -2 }, { 473, 10, -2 }, { 54, 10, -2 }, { -1, 10, -1 }, { -344, 10, -2 }, { 655, 10, -2 }, { -293, 10, -2 }, { 102, 10, -2 }, { -78, 10, -2 }, { -145, 10, -2 }, { 162, 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 { 1371549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3548, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.29", "12 0.34", "13 0.34", "17 0.28", "18 0.28", "2 -0.34", "21 0.48", "22 -0.28", "23 0.45", "26 -0.29", "27 -0.14", "28 0.35", "29 -0.14", "3 -0.34", "30 0.66", "31 0.54", "32 0.06", "4 -0.43", "5 -0.68", "54 0.15", "55 0.4", "56 0.15", "59 0.15", "6 -0.57", "7 -0.57", "8 -0.57" } }, { 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 { 64, 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 { "10", "1 33 hydrophobe", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 9 10 13 14 16 rings", "6 11 12 18 19 21 22 rings", "6 18 22 26 27 29 31 rings", "6 9 10 11 12 15 17 rings" } } }, count { heavy-atom 33, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }