PC-Compounds ::= { { id { id cid 24867290 }, 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 }, element { o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 16, bottom 7, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 19, bottom 21, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 12, below 35, 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 }, conformers { { x { { 2326, 10, -3 }, { -15177, 10, -4 }, { 34589, 10, -4 }, { 59096, 10, -4 }, { -71267, 10, -4 }, { 73101, 10, -4 }, { 9511, 10, -4 }, { 248, 10, -4 }, { -14373, 10, -4 }, { -19157, 10, -4 }, { 22891, 10, -4 }, { 4122, 10, -4 }, { -34962, 10, -4 }, { -11084, 10, -4 }, { 811, 10, -3 }, { 22854, 10, -4 }, { -18395, 10, -4 }, { 10852, 10, -4 }, { -4063, 10, -3 }, { -31947, 10, -4 }, { -40143, 10, -4 }, { -40187, 10, -4 }, { 35055, 10, -4 }, { -55297, 10, -4 }, { -52106, 10, -4 }, { -60344, 10, -4 }, { 47786, 10, -4 }, { 71288, 10, -4 }, { 82307, 10, -4 }, { -249, 10, -4 }, { -20033, 10, -4 }, { -16615, 10, -4 }, { 6481, 10, -4 }, { 9188, 10, -4 }, { -1271, 10, -3 }, { 6722, 10, -4 }, { 5163, 10, -4 }, { 26951, 10, -4 }, { 28487, 10, -4 }, { -18937, 10, -4 }, { -10869, 10, -4 }, { 15335, 10, -4 }, { 1699, 10, -3 }, { 1225, 10, -4 }, { -36824, 10, -4 }, { -30339, 10, -4 }, { -37242, 10, -4 }, { -35505, 10, -4 }, { -37902, 10, -4 }, { -51053, 10, -4 }, { -35754, 10, -4 }, { 24985, 10, -4 }, { -60397, 10, -4 }, { -58058, 10, -4 }, { -10103, 10, -4 }, { -55724, 10, -4 }, { 48254, 10, -4 }, { 47716, 10, -4 }, { 82101, 10, -4 }, { 9195, 10, -3 }, { 81194, 10, -4 } }, y { { 408, 10, -3 }, { 29882, 10, -4 }, { 14086, 10, -4 }, { 4123, 10, -4 }, { -8869, 10, -4 }, { -14022, 10, -4 }, { 1659, 10, -4 }, { -8331, 10, -4 }, { -833, 10, -3 }, { 5755, 10, -4 }, { -1663, 10, -4 }, { 16013, 10, -4 }, { 6386, 10, -4 }, { 16898, 10, -4 }, { -21419, 10, -4 }, { -17043, 10, -4 }, { -1893, 10, -3 }, { -1194, 10, -4 }, { -7435, 10, -4 }, { -15848, 10, -4 }, { 10117, 10, -4 }, { 16527, 10, -4 }, { 3715, 10, -4 }, { 8917, 10, -4 }, { -12349, 10, -4 }, { -4504, 10, -4 }, { -4317, 10, -4 }, { -202, 10, -3 }, { 8115, 10, -4 }, { -5119, 10, -4 }, { -1091, 10, -3 }, { 6788, 10, -4 }, { 22121, 10, -4 }, { 21267, 10, -4 }, { 16233, 10, -4 }, { -27263, 10, -4 }, { -27756, 10, -4 }, { -20292, 10, -4 }, { -22069, 10, -4 }, { -28709, 10, -4 }, { -19917, 10, -4 }, { -10969, 10, -4 }, { 629, 10, -3 }, { -102, 10, -3 }, { -25262, 10, -4 }, { -10405, 10, -4 }, { 20372, 10, -4 }, { 3608, 10, -4 }, { 26828, 10, -4 }, { 15894, 10, -4 }, { 14772, 10, -4 }, { 1361, 10, -3 }, { 16728, 10, -4 }, { 10112, 10, -4 }, { 36372, 10, -4 }, { -2222, 10, -3 }, { -11682, 10, -4 }, { -9324, 10, -4 }, { 13167, 10, -4 }, { 3074, 10, -4 }, { 15331, 10, -4 } }, z { { 18303, 10, -4 }, { -1159, 10, -4 }, { -8267, 10, -4 }, { -505, 10, -4 }, { 10725, 10, -4 }, { 2385, 10, -4 }, { -1965, 10, -4 }, { 525, 10, -3 }, { 633, 10, -4 }, { -4063, 10, -4 }, { 5259, 10, -4 }, { 84, 10, -4 }, { -3555, 10, -4 }, { 3004, 10, -4 }, { 5457, 10, -4 }, { 6572, 10, -4 }, { -9779, 10, -4 }, { -17162, 10, -4 }, { -7301, 10, -4 }, { -16356, 10, -4 }, { 10551, 10, -4 }, { -14008, 10, -4 }, { -1668, 10, -4 }, { 1184, 10, -3 }, { -2368, 10, -4 }, { 7124, 10, -4 }, { -6, 10, -3 }, { 849, 10, -4 }, { 179, 10, -4 }, { 15799, 10, -4 }, { 9714, 10, -4 }, { -14702, 10, -4 }, { -8742, 10, -4 }, { 8238, 10, -4 }, { 13829, 10, -4 }, { -3694, 10, -4 }, { 13886, 10, -4 }, { 16206, 10, -4 }, { -1364, 10, -4 }, { -4823, 10, -4 }, { -17669, 10, -4 }, { -1921, 10, -3 }, { -22263, 10, -4 }, { -22296, 10, -4 }, { -19159, 10, -4 }, { -25748, 10, -4 }, { 13131, 10, -4 }, { 18078, 10, -4 }, { -11122, 10, -4 }, { -15296, 10, -4 }, { -23879, 10, -4 }, { 17546, 10, -4 }, { 611, 10, -3 }, { 22378, 10, -4 }, { 4007, 10, -4 }, { -5036, 10, -4 }, { -815, 10, -3 }, { 9674, 10, -4 }, { -9509, 10, -4 }, { 1284, 10, -4 }, { 831, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017B71DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1040644, 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 { 55945, 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 18048034073778222002", "10165383 225 17060344015951634271", "10299344 5 18343303673990339906", "11315181 36 18201718474743668641", "11524674 6 15985100825660657670", "11991303 11 16298683771265355626", "12166972 35 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"23402539 116 18412258446077436836", "23522609 53 18196680516713577120", "23559900 14 18201146746304511944", "23569943 247 17898565377026535410", "3009799 131 11600007634957333290", "335352 9 18343860035326850989", "34797466 226 17846785122778004508", "350125 39 18412542090039122504", "4093350 32 16415480498148972792", "4258327 124 17023767731177675556", "4325135 7 17312823788399915675", "5104073 3 18265042557400720875", "5265222 85 17417528159262976398", "59755656 215 18412261706232336822", "7226269 152 18272087180161301040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 1731, 10, -2 }, { 203, 10, -2 }, { 124, 10, -2 }, { 2304, 10, -2 }, { 3, 10, -1 }, { -14, 10, -2 }, { -62, 10, -2 }, { 278, 10, -2 }, { -103, 10, -2 }, { -18, 10, -2 }, { -104, 10, -2 }, { -5, 10, -2 }, { -56, 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 { 1200432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 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 "2012.02.08" }, value ivec { 1, 3, 11, 12, 2, 17, 4, 14, 10, 5, 9, 8, 7, 16, 6, 15, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "28 0.66", "29 0.06", "3 -0.57", "4 -0.43", "5 -0.57", "52 0.4", "55 0.4", "56 0.15", "6 -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 { 58, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }