PC-Compounds ::= { { id { id cid 26604450 }, 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 }, element { p, f, o, o, 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, 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, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, single, 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, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 26, bottom 16, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, 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 }, conformers { { x { { -69883, 10, -4 }, { 23806, 10, -4 }, { -25517, 10, -4 }, { 14376, 10, -4 }, { -29324, 10, -4 }, { -54527, 10, -4 }, { 72065, 10, -4 }, { -68764, 10, -4 }, { -73103, 10, -4 }, { -79527, 10, -4 }, { -8026, 10, -4 }, { -561, 10, -4 }, { 13805, 10, -4 }, { 22573, 10, -4 }, { -1977, 10, -3 }, { -1988, 10, -4 }, { 113, 10, -3 }, { -13085, 10, -4 }, { 15186, 10, -4 }, { 37332, 10, -4 }, { 20595, 10, -4 }, { -13175, 10, -4 }, { 34701, 10, -4 }, { 4286, 10, -3 }, { -3115, 10, -3 }, { -22326, 10, -4 }, { 38373, 10, -4 }, { 45902, 10, -4 }, { 53984, 10, -4 }, { -44782, 10, -4 }, { 56973, 10, -4 }, { 6185, 10, -3 }, { -5974, 10, -4 }, { 12719, 10, -4 }, { -4441, 10, -4 }, { 721, 10, -3 }, { 2452, 10, -4 }, { -3871, 10, -4 }, { -8377, 10, -4 }, { 20759, 10, -4 }, { 14583, 10, -4 }, { 21112, 10, -4 }, { -19715, 10, -4 }, { -504, 10, -3 }, { -18791, 10, -4 }, { 34398, 10, -4 }, { 39186, 10, -4 }, { -26902, 10, -4 }, { -3033, 10, -3 }, { -16704, 10, -4 }, { 31013, 10, -4 }, { 48285, 10, -4 }, { 37036, 10, -4 }, { -26653, 10, -4 }, { 42945, 10, -4 }, { 10059, 10, -4 }, { 5754, 10, -3 }, { -44405, 10, -4 }, { -47514, 10, -4 }, { 62665, 10, -4 }, { -76997, 10, -4 }, { -82246, 10, -4 } }, y { { -191, 10, -3 }, { 522, 10, -3 }, { -4998, 10, -4 }, { -27802, 10, -4 }, { 10176, 10, -4 }, { 2541, 10, -4 }, { 12176, 10, -4 }, { -17708, 10, -4 }, { 4655, 10, -4 }, { 1717, 10, -4 }, { -6061, 10, -4 }, { 4963, 10, -4 }, { 1198, 10, -4 }, { -4676, 10, -4 }, { 1997, 10, -4 }, { 17764, 10, -4 }, { -12292, 10, -4 }, { 15079, 10, -4 }, { -16314, 10, -4 }, { -7885, 10, -4 }, { 13215, 10, -4 }, { -17197, 10, -4 }, { 9989, 10, -4 }, { 4658, 10, -4 }, { 4461, 10, -4 }, { 27048, 10, -4 }, { -19603, 10, -4 }, { -11834, 10, -4 }, { 11047, 10, -4 }, { -48, 10, -3 }, { -5503, 10, -4 }, { 636, 10, -3 }, { 691, 10, -3 }, { -6623, 10, -4 }, { 26255, 10, -4 }, { 2041, 10, -3 }, { -5276, 10, -4 }, { -2109, 10, -3 }, { 13333, 10, -4 }, { -19221, 10, -4 }, { 16432, 10, -4 }, { 2177, 10, -3 }, { -13385, 10, -4 }, { -22276, 10, -4 }, { -24769, 10, -4 }, { 2651, 10, -4 }, { 19056, 10, -4 }, { 30417, 10, -4 }, { 246, 10, -2 }, { 35506, 10, -4 }, { -18911, 10, -4 }, { -199, 10, -2 }, { -29345, 10, -4 }, { -14321, 10, -4 }, { -20667, 10, -4 }, { -34856, 10, -4 }, { 19974, 10, -4 }, { -11335, 10, -4 }, { 4444, 10, -4 }, { -8954, 10, -4 }, { -22882, 10, -4 }, { 4139, 10, -4 } }, z { { 4099, 10, -4 }, { -10535, 10, -4 }, { -19128, 10, -4 }, { 244, 10, -4 }, { 12133, 10, -4 }, { 6806, 10, -4 }, { -8442, 10, -4 }, { 828, 10, -4 }, { -10324, 10, -4 }, { 15009, 10, -4 }, { -1794, 10, -4 }, { 6061, 10, -4 }, { 10455, 10, -4 }, { -1006, 10, -4 }, { -8211, 10, -4 }, { -2516, 10, -4 }, { -12741, 10, -4 }, { -12809, 10, -4 }, { -8042, 10, -4 }, { 3739, 10, -4 }, { 17332, 10, -4 }, { 7566, 10, -4 }, { 22078, 10, -4 }, { 10589, 10, -4 }, { 1394, 10, -4 }, { -14866, 10, -4 }, { 13772, 10, -4 }, { -8215, 10, -4 }, { 6642, 10, -4 }, { -2954, 10, -4 }, { -12215, 10, -4 }, { -4947, 10, -4 }, { 15421, 10, -4 }, { 18089, 10, -4 }, { 3976, 10, -4 }, { -7803, 10, -4 }, { -21051, 10, -4 }, { -16999, 10, -4 }, { -22578, 10, -4 }, { -17013, 10, -4 }, { 25925, 10, -4 }, { 10491, 10, -4 }, { 15466, 10, -4 }, { 12798, 10, -4 }, { 1992, 10, -4 }, { 3021, 10, -3 }, { 26317, 10, -4 }, { -5514, 10, -4 }, { -21924, 10, -4 }, { -18971, 10, -4 }, { 21838, 10, -4 }, { 18493, 10, -4 }, { 8938, 10, -4 }, { -16635, 10, -4 }, { -13832, 10, -4 }, { -4869, 10, -4 }, { 11678, 10, -4 }, { -4199, 10, -4 }, { -12329, 10, -4 }, { -20768, 10, -4 }, { -457, 10, -4 }, { -13839, 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 "0195F3A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 70758, 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 { 71288, 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 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urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60817, 10, -2 }, { 1701, 10, -2 }, { 201, 10, -2 }, { 163, 10, -2 }, { 1994, 10, -2 }, { 18, 10, -2 }, { 22, 10, -2 }, { -33, 10, -2 }, { 115, 10, -2 }, { -43, 10, -2 }, { -24, 10, -2 }, { -48, 10, -2 }, { -35, 10, -2 }, { 69, 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 { 1298766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3419, 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, 13, 7, 11, 6, 4, 8, 12, 9, 5, 2, 10, 3 } } } } }, 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 1.51", "10 -0.7", "14 0.34", "15 0.34", "19 0.28", "2 -0.34", "20 0.28", "23 0.14", "24 -0.28", "25 0.45", "28 -0.29", "29 -0.14", "3 -0.68", "30 0.34", "31 -0.14", "32 0.54", "4 -0.68", "5 -0.57", "54 0.4", "55 0.15", "56 0.4", "57 0.15", "6 -0.55", "60 0.15", "61 0.5", "62 0.5", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { 54, 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 11 12 15 16 18 rings", "6 11 12 13 14 17 19 rings", "6 13 14 20 21 23 24 rings", "6 20 24 28 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }