PC-Compounds ::= { { id { id cid 44500167 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 43 }, aid2 { 10, 16, 15, 18, 68, 32, 11, 13, 15, 12, 19, 21, 22, 32, 67, 42, 43, 10, 11, 14, 44, 12, 45, 46, 47, 48, 49, 18, 20, 50, 51, 52, 53, 17, 17, 22, 23, 54, 55, 24, 56, 57, 58, 59, 60, 61, 62, 63, 25, 26, 64, 27, 28, 26, 65, 66, 29, 69, 30, 70, 31, 71, 31, 72, 33, 34, 35, 36, 37, 38, 39, 73, 40, 74, 42, 75, 43, 76, 41, 77, 41, 78, 79, 80, 81 }, order { single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 11, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 9, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 20, bottom 18, below 50, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -9029, 10, -4 }, { -7517, 10, -4 }, { 13917, 10, -4 }, { 20093, 10, -4 }, { -1609, 10, -4 }, { -3581, 10, -4 }, { 1473, 10, -4 }, { -11849, 10, -4 }, { -1904, 10, -4 }, { -2472, 10, -4 }, { 5885, 10, -4 }, { -10013, 10, -4 }, { -7226, 10, -4 }, { -15634, 10, -4 }, { -2231, 10, -4 }, { 208, 10, -4 }, { 3934, 10, -4 }, { 11, 10, -3 }, { -13054, 10, -4 }, { -22133, 10, -4 }, { 8009, 10, -4 }, { 5493, 10, -4 }, { 13101, 10, -4 }, { -882, 10, -3 }, { 14735, 10, -4 }, { 18556, 10, -4 }, { -10603, 10, -4 }, { -311, 10, -3 }, { -6674, 10, -4 }, { 819, 10, -4 }, { -963, 10, -4 }, { 8733, 10, -4 }, { 3105, 10, -4 }, { 1589, 10, -4 }, { -5905, 10, -4 }, { 16035, 10, -4 }, { 8764, 10, -4 }, { -12298, 10, -4 }, { -1986, 10, -4 }, { 19954, 10, -4 }, { 10944, 10, -4 }, { 1637, 10, -4 }, { -18482, 10, -4 }, { 4033, 10, -4 }, { 7914, 10, -4 }, { 9584, 10, -4 }, { 14893, 10, -4 }, { -20361, 10, -4 }, { -11113, 10, -4 }, { -5991, 10, -4 }, { -1511, 10, -3 }, { -19426, 10, -4 }, { -23004, 10, -4 }, { -3859, 10, -4 }, { -735, 10, -4 }, { -14743, 10, -4 }, { -2296, 10, -3 }, { -24303, 10, -4 }, { -27379, 10, -4 }, { -26721, 10, -4 }, { 5194, 10, -4 }, { 13302, 10, -4 }, { 15427, 10, -4 }, { 16036, 10, -4 }, { 18847, 10, -4 }, { 25629, 10, -4 }, { -7198, 10, -4 }, { 18197, 10, -4 }, { -15037, 10, -4 }, { -1663, 10, -4 }, { -8134, 10, -4 }, { 5255, 10, -4 }, { -16023, 10, -4 }, { 23184, 10, -4 }, { 19595, 10, -4 }, { -18438, 10, -4 }, { -9, 10, -1 }, { 30021, 10, -4 }, { 13997, 10, -4 }, { 6762, 10, -4 }, { -29288, 10, -4 } }, y { { -4224, 10, -4 }, { -31849, 10, -4 }, { -56792, 10, -4 }, { 35465, 10, -4 }, { -33404, 10, -4 }, { 542, 10, -3 }, { 21201, 10, -4 }, { 63105, 10, -4 }, { -19258, 10, -4 }, { -4687, 10, -4 }, { -28524, 10, -4 }, { 4787, 10, -4 }, { -46848, 10, -4 }, { -2492, 10, -3 }, { -27052, 10, -4 }, { -2784, 10, -4 }, { -13779, 10, -4 }, { -56517, 10, -4 }, { 984, 10, -3 }, { -46499, 10, -4 }, { 14385, 10, -4 }, { 987, 10, -3 }, { -12131, 10, -4 }, { 5489, 10, -4 }, { 11447, 10, -4 }, { 457, 10, -4 }, { -776, 10, -3 }, { 14705, 10, -4 }, { -1179, 10, -3 }, { 10674, 10, -4 }, { -2573, 10, -4 }, { 32953, 10, -4 }, { -6753, 10, -4 }, { 43431, 10, -4 }, { -6009, 10, -4 }, { -11527, 10, -4 }, { 52603, 10, -4 }, { 44084, 10, -4 }, { -1004, 10, -3 }, { -15558, 10, -4 }, { -14813, 10, -4 }, { 62158, 10, -4 }, { 5402, 10, -3 }, { -19134, 10, -4 }, { -1211, 10, -4 }, { -37219, 10, -4 }, { -23372, 10, -4 }, { 1197, 10, -4 }, { 14804, 10, -4 }, { -50311, 10, -4 }, { -35648, 10, -4 }, { -20222, 10, -4 }, { -23105, 10, -4 }, { -66643, 10, -4 }, { -54057, 10, -4 }, { 2069, 10, -3 }, { 5368, 10, -4 }, { -45272, 10, -4 }, { -38563, 10, -4 }, { -56003, 10, -4 }, { 24717, 10, -4 }, { 14391, 10, -4 }, { 11155, 10, -4 }, { -20542, 10, -4 }, { 21099, 10, -4 }, { 173, 10, -3 }, { 19969, 10, -4 }, { -63234, 10, -4 }, { -15036, 10, -4 }, { 25056, 10, -4 }, { -22156, 10, -4 }, { 17987, 10, -4 }, { -2313, 10, -4 }, { -12173, 10, -4 }, { 52408, 10, -4 }, { 37407, 10, -4 }, { -9461, 10, -4 }, { -19276, 10, -4 }, { -17951, 10, -4 }, { 69531, 10, -4 }, { 55001, 10, -4 } }, z { { -26787, 10, -4 }, { -52807, 10, -4 }, { -35033, 10, -4 }, { -33988, 10, -4 }, { -30279, 10, -4 }, { 8317, 10, -4 }, { -324, 10, -2 }, { -7736, 10, -4 }, { -8868, 10, -4 }, { -14022, 10, -4 }, { -18559, 10, -4 }, { -4704, 10, -4 }, { -29202, 10, -4 }, { -5151, 10, -4 }, { -42761, 10, -4 }, { -36782, 10, -4 }, { -44509, 10, -4 }, { -38472, 10, -4 }, { 18588, 10, -4 }, { -32319, 10, -4 }, { 796, 10, -3 }, { -39513, 10, -4 }, { -54955, 10, -4 }, { 32366, 10, -4 }, { -4983, 10, -3 }, { -5752, 10, -3 }, { 36352, 10, -4 }, { 41142, 10, -4 }, { 49114, 10, -4 }, { 53903, 10, -4 }, { 57891, 10, -4 }, { -30111, 10, -4 }, { 7113, 10, -3 }, { -22357, 10, -4 }, { 81752, 10, -4 }, { 73274, 10, -4 }, { -1476, 10, -3 }, { -22654, 10, -4 }, { 94519, 10, -4 }, { 86038, 10, -4 }, { 96662, 10, -4 }, { -7695, 10, -4 }, { -15235, 10, -4 }, { 381, 10, -4 }, { -14908, 10, -4 }, { -12981, 10, -4 }, { -221, 10, -2 }, { -395, 10, -3 }, { -8943, 10, -4 }, { -18875, 10, -4 }, { -308, 10, -3 }, { 3984, 10, -4 }, { -13004, 10, -4 }, { -37132, 10, -4 }, { -49081, 10, -4 }, { 18184, 10, -4 }, { 16943, 10, -4 }, { -42968, 10, -4 }, { -26976, 10, -4 }, { -29349, 10, -4 }, { 5612, 10, -4 }, { 17544, 10, -4 }, { 594, 10, -4 }, { -61185, 10, -4 }, { -52591, 10, -4 }, { -65666, 10, -4 }, { -27301, 10, -4 }, { -40926, 10, -4 }, { 29608, 10, -4 }, { 38162, 10, -4 }, { 52062, 10, -4 }, { 6062, 10, -3 }, { 80256, 10, -4 }, { 65105, 10, -4 }, { -14208, 10, -4 }, { -2859, 10, -3 }, { 10279, 10, -3 }, { 87709, 10, -4 }, { 106601, 10, -4 }, { -1604, 10, -4 }, { -1518, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A704C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1593189, 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 { 60899, 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 { "10190206 1 15458644693588505920", "11434127 23 15247537409326707008", "12758862 11 15315372934453176561", "13690498 29 15959113885059403826", "13761468 95 15824008078392508477", "13782708 43 15675672006590334218", "14340393 91 15888744020222388689", "14856354 85 15745471053874010904", "15183329 4 15453299928879001011", "15890870 6 15314529467000707956", "20775438 99 12854140456754444990", "23559900 14 14946358191733963149", "49967989 163 16034550235463885922", "6700243 42 17116567646111790712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 84152, 10, -2 }, { 2106, 10, -2 }, { 915, 10, -2 }, { 166, 10, -2 }, { 6924, 10, -2 }, { 73, 10, -1 }, { -11, 10, -2 }, { -1577, 10, -2 }, { -923, 10, -2 }, { -1851, 10, -2 }, { 213, 10, -2 }, { -41, 10, -2 }, { -2, 10, -2 }, { 195, 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 { 1820374, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4572, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 2, 34, 10, 41, 51, 79, 31, 38, 87, 69, 15, 82, 56, 73, 7, 45, 91, 76, 23, 11, 83, 37, 13, 61, 67, 53, 50, 68, 90, 28, 65, 26, 89, 16, 8, 27, 32, 25, 14, 36, 22, 66, 85, 19, 84, 64, 54, 5, 47, 78, 57, 81, 72, 49, 88, 80, 39, 9, 52, 63, 62, 75, 24, 12, 33, 6, 48, 17, 30, 77, 59, 55, 4, 18, 29, 86, 21, 3, 70, 92, 40, 46, 58, 44, 43, 35, 20, 60, 71, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.36", "10 0.28", "11 0.3", "12 0.27", "13 0.3", "15 0.54", "16 0.08", "17 0.09", "18 0.28", "19 0.41", "2 -0.57", "21 0.27", "22 0.12", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "32 0.54", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "42 0.16", "43 0.16", "5 -0.66", "6 -0.81", "64 0.15", "65 0.15", "66 0.15", "67 0.37", "68 0.4", "69 0.15", "7 -0.55", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 -0.62", "80 0.15", "81 0.15" } }, { 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 { 11, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "6 16 17 22 23 25 26 rings", "6 24 27 28 29 30 31 rings", "6 33 35 36 39 40 41 rings", "6 8 34 37 38 42 43 rings" } } }, count { heavy-atom 43, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }