PC-Compounds ::= { { id { id cid 11281011 }, 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 }, element { cl, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20, 20, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 25, 14, 19, 14, 22, 21, 53, 19, 21, 22, 10, 19, 35, 10, 12, 13, 28, 29, 30, 14, 15, 16, 31, 21, 32, 33, 17, 18, 34, 36, 37, 38, 39, 40, 41, 23, 42, 24, 43, 22, 26, 27, 44, 25, 45, 25, 46, 47, 48, 49, 50, 51, 52 }, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 11, bottom 3, below 34, 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 }, conformers { { x { { -107, 10, -4 }, { 1063, 10, -3 }, { 23356, 10, -4 }, { -45897, 10, -4 }, { 2438, 10, -4 }, { -53378, 10, -4 }, { 45937, 10, -4 }, { -11003, 10, -4 }, { -31813, 10, -4 }, { -23321, 10, -4 }, { 33376, 10, -4 }, { -36784, 10, -4 }, { -23758, 10, -4 }, { 2378, 10, -3 }, { 34483, 10, -4 }, { 29114, 10, -4 }, { -23747, 10, -4 }, { -1674, 10, -3 }, { 832, 10, -4 }, { 32518, 10, -4 }, { -46124, 10, -4 }, { 3505, 10, -3 }, { -16381, 10, -4 }, { -9373, 10, -4 }, { -9192, 10, -4 }, { 4181, 10, -3 }, { 34293, 10, -4 }, { -40662, 10, -4 }, { -28946, 10, -4 }, { -20893, 10, -4 }, { 43522, 10, -4 }, { -42689, 10, -4 }, { -28684, 10, -4 }, { 27173, 10, -4 }, { -11063, 10, -4 }, { 3775, 10, -3 }, { 41814, 10, -4 }, { 24913, 10, -4 }, { 28909, 10, -4 }, { 36147, 10, -4 }, { 1917, 10, -3 }, { -29303, 10, -4 }, { -16222, 10, -4 }, { 22248, 10, -4 }, { -16327, 10, -4 }, { -3741, 10, -4 }, { 52318, 10, -4 }, { 40706, 10, -4 }, { 39531, 10, -4 }, { 27321, 10, -4 }, { 32414, 10, -4 }, { 44431, 10, -4 }, { -52071, 10, -4 } }, y { { -41657, 10, -4 }, { 21031, 10, -4 }, { 1228, 10, -4 }, { 6708, 10, -4 }, { 5988, 10, -4 }, { -3674, 10, -4 }, { -1453, 10, -4 }, { 22318, 10, -4 }, { 8673, 10, -4 }, { 18956, 10, -4 }, { 22881, 10, -4 }, { 14072, 10, -4 }, { -4098, 10, -4 }, { 15087, 10, -4 }, { 37521, 10, -4 }, { 221, 10, -2 }, { -13616, 10, -4 }, { -574, 10, -3 }, { 1552, 10, -3 }, { -20027, 10, -4 }, { 4622, 10, -4 }, { -5814, 10, -4 }, { -25313, 10, -4 }, { -17437, 10, -4 }, { -27224, 10, -4 }, { -29823, 10, -4 }, { -20829, 10, -4 }, { 6293, 10, -4 }, { 28268, 10, -4 }, { 15145, 10, -4 }, { 18871, 10, -4 }, { 23141, 10, -4 }, { 17261, 10, -4 }, { 15704, 10, -4 }, { 30043, 10, -4 }, { 38259, 10, -4 }, { 42832, 10, -4 }, { 42761, 10, -4 }, { 11755, 10, -4 }, { 27602, 10, -4 }, { 26421, 10, -4 }, { -1219, 10, -3 }, { 1612, 10, -4 }, { -22681, 10, -4 }, { -3285, 10, -3 }, { -18757, 10, -4 }, { -27862, 10, -4 }, { -29011, 10, -4 }, { -40138, 10, -4 }, { -1409, 10, -3 }, { -30987, 10, -4 }, { -17933, 10, -4 }, { 73, 10, -3 } }, z { { -1, 10, -4 }, { -3206, 10, -4 }, { -45, 10, -4 }, { 26276, 10, -4 }, { -1851, 10, -3 }, { 7543, 10, -4 }, { -3951, 10, -4 }, { -8995, 10, -4 }, { -8019, 10, -4 }, { -15742, 10, -4 }, { 5181, 10, -4 }, { 5577, 10, -4 }, { -5989, 10, -4 }, { -4073, 10, -4 }, { 88, 10, -3 }, { 1988, 10, -3 }, { -15968, 10, -4 }, { 5772, 10, -4 }, { -1096, 10, -3 }, { 4244, 10, -4 }, { 12851, 10, -4 }, { -461, 10, -4 }, { -14103, 10, -4 }, { 7636, 10, -4 }, { -2302, 10, -4 }, { -2875, 10, -4 }, { 1936, 10, -3 }, { -14082, 10, -4 }, { -17027, 10, -4 }, { -25734, 10, -4 }, { 4685, 10, -4 }, { 3684, 10, -4 }, { 12207, 10, -4 }, { -14496, 10, -4 }, { -2405, 10, -4 }, { -9546, 10, -4 }, { 7048, 10, -4 }, { 1831, 10, -4 }, { 23434, 10, -4 }, { 26226, 10, -4 }, { 21423, 10, -4 }, { -25185, 10, -4 }, { 13696, 10, -4 }, { 1578, 10, -4 }, { -21936, 10, -4 }, { 1684, 10, -3 }, { -467, 10, -4 }, { -13743, 10, -4 }, { 7, 10, -4 }, { 24453, 10, -4 }, { 22986, 10, -4 }, { 2234, 10, -3 }, { 31006, 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 "00AC227300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506029, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11552529 35 17699563946273801861", "12422481 6 18121511146133912313", "12553582 1 18337945697977775614", "12633257 1 18272364252838464806", "12788726 201 17987529108759682960", "13140716 1 18410294713804563535", "13533116 47 18200583804571591245", "14178342 30 18049439550238712130", "14363568 33 18265061245283849754", "14617045 38 18334305279297210724", "14765038 42 18342747316785402992", "14955137 171 18195537990761030107", "151778 21 18410862057435331448", "15238133 3 17274837834629344664", "16067690 210 16558746814990267552", "19319366 153 17821738230311631850", "19930381 70 18266171721488385270", "21796203 349 18192168014013771210", "23559900 14 18339062879075049348", "3298306 158 17612852825749275708", "463206 1 16756050083591934270", "5252454 2 18339365287426837992", "5265222 85 18335435543201900726", "563151 40 17976002035186530884", "57527585 103 17025994339927404250", "7097593 13 18339078306043630229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51732, 10, -2 }, { 912, 10, -2 }, { 452, 10, -2 }, { 175, 10, -2 }, { 131, 10, -2 }, { 163, 10, -2 }, { 62, 10, -2 }, { -153, 10, -2 }, { 373, 10, -2 }, { -404, 10, -2 }, { -19, 10, -2 }, { 122, 10, -2 }, { -31, 10, -2 }, { -35, 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 { 1042343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3023, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 8, 95, 192, 77, 157, 193, 75, 38, 190, 218, 103, 110, 91, 109, 184, 162, 131, 200, 145, 16, 167, 48, 94, 223, 54, 120, 59, 140, 188, 202, 215, 116, 141, 85, 191, 108, 66, 185, 217, 2, 175, 100, 210, 74, 183, 161, 148, 216, 41, 151, 53, 112, 43, 31, 137, 222, 40, 24, 203, 201, 64, 69, 72, 194, 207, 211, 187, 142, 14, 199, 102, 34, 221, 176, 136, 149, 88, 86, 70, 212, 160, 90, 143, 47, 104, 224, 198, 152, 124, 29, 130, 23, 113, 101, 206, 82, 214, 177, 89, 5, 19, 30, 28, 37, 158, 128, 225, 213, 79, 119, 178, 189, 76, 26, 186, 174, 168, 107, 67, 208, 83, 50, 118, 3, 197, 84, 155, 121, 25, 205, 226, 10, 46, 7, 45, 182, 122, 134, 6, 63, 220, 146, 49, 27, 57, 42, 13, 78, 144, 195, 33, 71, 17, 68, 9, 73, 209, 165, 21, 204, 153, 154, 117, 92, 115, 139, 52, 166, 36, 163, 133, 12, 180, 93, 196, 138, 106, 111, 39, 171, 147, 20, 156, 61, 159, 32, 11, 132, 65, 170, 18, 129, 125, 4, 22, 135, 87, 150, 181, 169, 123, 15, 172, 179, 62, 97, 173, 44, 98, 126, 99, 164, 35, 58, 96, 80, 55, 56, 219, 51, 114, 81, 105, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.3", "12 0.06", "13 -0.14", "14 0.56", "17 -0.15", "18 -0.15", "19 0.78", "2 -0.43", "20 0.06", "21 0.66", "22 0.66", "23 -0.15", "24 -0.15", "25 0.18", "3 -0.43", "35 0.37", "4 -0.65", "42 0.15", "43 0.15", "45 0.15", "46 0.15", "5 -0.57", "53 0.5", "6 -0.57", "7 -0.57", "8 -0.73", "9 0.14" } }, { 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 { 12, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 11 15 16 hydrophobe", "3 20 26 27 hydrophobe", "3 4 6 21 anion", "6 13 17 18 23 24 25 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }