PC-Compounds ::= { { id { id cid 69894361 }, 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 }, element { f, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29 }, aid2 { 30, 5, 9, 11, 10, 18, 34, 13, 18, 6, 12, 18, 24, 17, 48, 49, 12, 13, 14, 16, 31, 17, 32, 33, 15, 19, 20, 21, 22, 23, 35, 36, 37, 38, 39, 24, 40, 25, 41, 26, 42, 28, 43, 29, 44, 45, 27, 46, 27, 47, 50, 30, 51, 30, 52 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 16, bottom 14, below 31, parity counterclockwise, 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 }, conformers { { x { { -55069, 10, -4 }, { -4515, 10, -4 }, { 28597, 10, -4 }, { 9531, 10, -4 }, { -12266, 10, -4 }, { -22254, 10, -4 }, { 9944, 10, -4 }, { 30448, 10, -4 }, { -9311, 10, -4 }, { 35651, 10, -4 }, { 7254, 10, -4 }, { -2059, 10, -3 }, { -3096, 10, -4 }, { 31157, 10, -4 }, { -29487, 10, -4 }, { 50687, 10, -4 }, { 18748, 10, -4 }, { 15371, 10, -4 }, { -978, 10, -3 }, { 30876, 10, -4 }, { 273, 10, -2 }, { -42923, 10, -4 }, { -24692, 10, -4 }, { -2696, 10, -4 }, { 26738, 10, -4 }, { 23164, 10, -4 }, { 22881, 10, -4 }, { -51565, 10, -4 }, { -33332, 10, -4 }, { -4677, 10, -3 }, { 33572, 10, -4 }, { 4418, 10, -4 }, { 10095, 10, -4 }, { 3286, 10, -3 }, { 5359, 10, -3 }, { 56356, 10, -4 }, { 53783, 10, -4 }, { 21323, 10, -4 }, { 15802, 10, -4 }, { -19906, 10, -4 }, { 33869, 10, -4 }, { 27583, 10, -4 }, { -46821, 10, -4 }, { -1427, 10, -3 }, { -712, 10, -3 }, { 26521, 10, -4 }, { 202, 10, -2 }, { 38166, 10, -4 }, { 33504, 10, -4 }, { 19667, 10, -4 }, { -62025, 10, -4 }, { -29606, 10, -4 } }, y { { 29673, 10, -4 }, { -27075, 10, -4 }, { 4674, 10, -4 }, { -5644, 10, -4 }, { -30566, 10, -4 }, { -21825, 10, -4 }, { 1796, 10, -4 }, { -39685, 10, -4 }, { -16037, 10, -4 }, { 3507, 10, -4 }, { -34822, 10, -4 }, { -1286, 10, -3 }, { -9948, 10, -4 }, { 14294, 10, -4 }, { -1886, 10, -4 }, { 3789, 10, -4 }, { -31636, 10, -4 }, { 47, 10, -4 }, { -8749, 10, -4 }, { 11745, 10, -4 }, { 2679, 10, -3 }, { -4319, 10, -4 }, { 11209, 10, -4 }, { -2735, 10, -4 }, { 21691, 10, -4 }, { 36738, 10, -4 }, { 34187, 10, -4 }, { 6341, 10, -4 }, { 2187, 10, -3 }, { 19435, 10, -4 }, { -6308, 10, -4 }, { -45397, 10, -4 }, { -33028, 10, -4 }, { 9292, 10, -4 }, { -425, 10, -3 }, { 2544, 10, -4 }, { 13282, 10, -4 }, { -21009, 10, -4 }, { -33769, 10, -4 }, { -12275, 10, -4 }, { 2055, 10, -4 }, { 29173, 10, -4 }, { -14465, 10, -4 }, { 13335, 10, -4 }, { -136, 10, -3 }, { 19706, 10, -4 }, { 46483, 10, -4 }, { -37105, 10, -4 }, { -37534, 10, -4 }, { 41935, 10, -4 }, { 4452, 10, -4 }, { 32066, 10, -4 } }, z { { -2588, 10, -4 }, { 6588, 10, -4 }, { -18229, 10, -4 }, { -9253, 10, -4 }, { 16983, 10, -4 }, { 17565, 10, -4 }, { -32171, 10, -4 }, { 9722, 10, -4 }, { 236, 10, -4 }, { -5852, 10, -4 }, { 3485, 10, -4 }, { 7377, 10, -4 }, { -11266, 10, -4 }, { 3767, 10, -4 }, { 4806, 10, -4 }, { -8521, 10, -4 }, { 13039, 10, -4 }, { -1997, 10, -3 }, { -2328, 10, -3 }, { 17478, 10, -4 }, { -1082, 10, -4 }, { 1957, 10, -4 }, { 5155, 10, -4 }, { -33482, 10, -4 }, { 2634, 10, -3 }, { 7779, 10, -4 }, { 2149, 10, -3 }, { -541, 10, -4 }, { 2657, 10, -4 }, { -19, 10, -3 }, { -141, 10, -3 }, { 4224, 10, -4 }, { -6936, 10, -4 }, { -26183, 10, -4 }, { -15378, 10, -4 }, { 77, 10, -3 }, { -13047, 10, -4 }, { 12577, 10, -4 }, { 23376, 10, -4 }, { -24795, 10, -4 }, { 21383, 10, -4 }, { -11678, 10, -4 }, { 1628, 10, -4 }, { 7423, 10, -4 }, { -4329, 10, -3 }, { 37015, 10, -4 }, { 401, 10, -3 }, { 15858, 10, -4 }, { 239, 10, -4 }, { 28389, 10, -4 }, { -2762, 10, -4 }, { 2941, 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 "042A80D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 726899, 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 { 45672, 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 18187089455593513038", "10871710 139 16548606298294283141", "11331351 85 17042031370676478307", "11582403 64 18273214209760665455", "11621639 254 12590690860632887803", "11725454 13 18272937128572077447", "12173636 292 18050271871671559450", "12553582 1 15069450713339272060", "12788726 201 17103159182862071983", "13402501 40 18201443570719508300", "13583140 156 18201169848269218758", "13615921 28 17836072382333345525", "13965767 371 17676761050261129660", "14468879 13 17844242058739029433", "21475661 188 18343300387702438373", "21860390 5 18057035809570987087", "23419403 2 17754711867615292559", "238 59 17131561612416565729", "3298306 158 18342728624998436921", "35225 105 18189044442632976196", "3737641 26 13262390042791223576", "469060 322 15827746744777289534", "56638632 10 18124001647308103672", "6009941 240 18336559274329755668", "84936 182 18193003625486219281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57525, 10, -2 }, { 875, 10, -2 }, { 465, 10, -2 }, { 265, 10, -2 }, { 594, 10, -2 }, { 83, 10, -2 }, { -171, 10, -2 }, { -707, 10, -2 }, { 9, 10, -1 }, { -177, 10, -2 }, { 337, 10, -2 }, { -158, 10, -2 }, { 52, 10, -2 }, { 127, 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 { 1252979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3135, 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, 26, 14, 86, 3, 89, 76, 114, 40, 119, 44, 104, 84, 128, 103, 126, 127, 69, 66, 123, 117, 80, 99, 129, 85, 78, 79, 95, 98, 111, 36, 23, 109, 54, 71, 90, 107, 58, 49, 124, 12, 91, 15, 112, 101, 68, 75, 24, 83, 74, 97, 31, 2, 121, 81, 25, 96, 57, 30, 130, 110, 70, 116, 118, 50, 47, 8, 100, 41, 6, 105, 55, 106, 88, 39, 42, 94, 87, 82, 19, 35, 38, 65, 125, 92, 22, 27, 45, 72, 10, 21, 52, 48, 108, 67, 9, 113, 53, 93, 131, 37, 61, 32, 13, 29, 62, 63, 5, 11, 51, 59, 20, 28, 46, 7, 120, 102, 64, 33, 17, 18, 43, 73, 77, 4, 60, 122, 115, 34, 16, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 0.51", "11 0.26", "12 0.17", "13 0.36", "14 -0.14", "15 0.05", "17 0.27", "18 0.72", "19 -0.15", "2 0.31", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.87", "30 0.19", "34 0.4", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.36", "49 0.36", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "6 -0.23", "7 -0.62", "8 -0.99", "9 -0.2" } }, { 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 { 7, 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 3 donor", "1 4 acceptor", "1 8 cation", "1 8 donor", "4 3 4 7 18 cation", "5 2 5 6 9 12 rings", "6 14 20 21 25 26 27 rings", "6 15 22 23 28 29 30 rings", "6 4 7 13 18 19 24 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }