PC-Compounds ::= { { id { id cid 60578244 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 14, 10, 20, 24, 21, 25, 8, 10, 12, 13, 14, 23, 9, 26, 27, 16, 28, 29, 11, 13, 23, 30, 31, 18, 15, 17, 19, 32, 33, 34, 20, 35, 36, 37, 38, 22, 39, 21, 22, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 5397, 10, -4 }, { 35313, 10, -4 }, { -53168, 10, -4 }, { -59883, 10, -4 }, { 39584, 10, -4 }, { -1572, 10, -4 }, { 23728, 10, -4 }, { 53308, 10, -4 }, { 62909, 10, -4 }, { 3167, 10, -3 }, { 17685, 10, -4 }, { 34213, 10, -4 }, { 12108, 10, -4 }, { -6171, 10, -4 }, { -20041, 10, -4 }, { 7749, 10, -3 }, { -30066, 10, -4 }, { 19387, 10, -4 }, { -23412, 10, -4 }, { -43465, 10, -4 }, { -46836, 10, -4 }, { -3681, 10, -3 }, { 28375, 10, -4 }, { -57273, 10, -4 }, { -62468, 10, -4 }, { 55725, 10, -4 }, { 54495, 10, -4 }, { 61566, 10, -4 }, { 60544, 10, -4 }, { 42349, 10, -4 }, { 26775, 10, -4 }, { 79303, 10, -4 }, { 80293, 10, -4 }, { 84018, 10, -4 }, { -27614, 10, -4 }, { 26707, 10, -4 }, { 12533, 10, -4 }, { 24676, 10, -4 }, { -16093, 10, -4 }, { -38689, 10, -4 }, { -65091, 10, -4 }, { -61358, 10, -4 }, { -4887, 10, -3 }, { -58358, 10, -4 }, { -5907, 10, -3 }, { -73336, 10, -4 } }, y { { 4726, 10, -4 }, { -8, 10, -1 }, { -16403, 10, -4 }, { 10219, 10, -4 }, { 3523, 10, -4 }, { -16506, 10, -4 }, { 32074, 10, -4 }, { 6757, 10, -4 }, { -4002, 10, -4 }, { -3738, 10, -4 }, { -6426, 10, -4 }, { 815, 10, -3 }, { -17034, 10, -4 }, { -5472, 10, -4 }, { -146, 10, -3 }, { -553, 10, -4 }, { -10937, 10, -4 }, { -28709, 10, -4 }, { 11898, 10, -4 }, { -7056, 10, -4 }, { 6302, 10, -4 }, { 15778, 10, -4 }, { 21489, 10, -4 }, { -18678, 10, -4 }, { 24057, 10, -4 }, { 16492, 10, -4 }, { 782, 10, -3 }, { -5552, 10, -4 }, { -13567, 10, -4 }, { 8259, 10, -4 }, { 1144, 10, -4 }, { 661, 10, -4 }, { 8749, 10, -4 }, { -8529, 10, -4 }, { -21403, 10, -4 }, { -25566, 10, -4 }, { -35802, 10, -4 }, { -33987, 10, -4 }, { 19799, 10, -4 }, { 26326, 10, -4 }, { -26322, 10, -4 }, { -9518, 10, -4 }, { -22299, 10, -4 }, { 3031, 10, -3 }, { 27207, 10, -4 }, { 25379, 10, -4 } }, z { { -9476, 10, -4 }, { -19806, 10, -4 }, { 1875, 10, -4 }, { -2466, 10, -4 }, { 33, 10, -3 }, { 352, 10, -3 }, { 1088, 10, -3 }, { -2425, 10, -4 }, { 2505, 10, -4 }, { -8853, 10, -4 }, { -5144, 10, -4 }, { 13174, 10, -4 }, { 1678, 10, -4 }, { -1948, 10, -4 }, { -2075, 10, -4 }, { -179, 10, -4 }, { -2, 10, -3 }, { 707, 10, -3 }, { -4254, 10, -4 }, { -142, 10, -4 }, { -2323, 10, -4 }, { -438, 10, -3 }, { 11876, 10, -4 }, { 15344, 10, -4 }, { -4761, 10, -4 }, { 1998, 10, -4 }, { -13277, 10, -4 }, { 13277, 10, -4 }, { -2314, 10, -4 }, { 20517, 10, -4 }, { 17038, 10, -4 }, { -10905, 10, -4 }, { 4863, 10, -4 }, { 3503, 10, -4 }, { 1655, 10, -4 }, { 14577, 10, -4 }, { 11817, 10, -4 }, { -929, 10, -4 }, { -5644, 10, -4 }, { -6072, 10, -4 }, { 15298, 10, -4 }, { 19729, 10, -4 }, { 21351, 10, -4 }, { 3237, 10, -4 }, { -14686, 10, -4 }, { -4558, 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 "039C59C400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 767774, 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 { 40603, 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 { "10319926 262 18335969939490135904", "11045977 3 18411134762226149041", "11089746 13 18272079492259330269", "11315181 36 17458348571915432599", "11595378 159 16588576505633978533", "11646440 116 17917994997091828088", "12166972 35 18259989301329622884", "12236239 1 17240203252935087174", "12403259 415 18341893042888755640", "12596602 18 16515973660880920492", "13402501 40 18413103974777766504", "13583140 156 18412537704872108775", "14251764 18 18040713684907515794", "15183329 4 16415760812903653678", "17349148 13 17386008420574381543", "17844677 252 18343587365164894153", "18608769 82 18335707177997280227", "21033648 29 18342165704597797969", "21315763 129 18342454880725124485", "22289505 5 18060137622542192036", "23559900 14 18340762667884122041", "300161 21 18260545577072313983", "3178227 256 18411708711691101114", "34797466 226 17917994988570315493", "350125 39 18334853892565239316", "3545911 37 18335138661982423653", "392239 28 18341341075688644689", "4073 2 18040442066132079467", "5104073 3 18260833636218279963", "59755656 215 18410290276870887572", "59755656 520 18187358844364142502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48579, 10, -2 }, { 168, 10, -1 }, { 257, 10, -2 }, { 114, 10, -2 }, { 203, 10, -2 }, { 4, 10, -1 }, { 5, 10, -2 }, { 263, 10, -2 }, { 91, 10, -2 }, { -148, 10, -2 }, { 94, 10, -2 }, { 55, 10, -2 }, { 6, 10, -2 }, { 192, 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 { 1001296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2819, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 124, 210, 8, 100, 71, 125, 128, 46, 99, 157, 64, 150, 119, 112, 77, 188, 47, 214, 131, 123, 110, 118, 1, 116, 72, 98, 192, 83, 121, 144, 33, 94, 89, 95, 35, 193, 140, 215, 17, 156, 212, 153, 134, 74, 107, 152, 201, 174, 200, 53, 30, 169, 38, 190, 90, 115, 154, 65, 135, 181, 103, 164, 80, 146, 160, 120, 29, 162, 79, 138, 25, 36, 104, 78, 168, 139, 22, 34, 59, 51, 136, 205, 180, 86, 101, 42, 151, 73, 213, 142, 16, 173, 87, 13, 207, 37, 97, 178, 88, 130, 106, 113, 141, 41, 96, 23, 155, 189, 195, 129, 158, 66, 63, 44, 5, 159, 85, 171, 82, 62, 176, 32, 24, 166, 109, 163, 114, 93, 126, 4, 202, 15, 111, 19, 48, 21, 145, 185, 161, 108, 10, 186, 39, 170, 76, 84, 182, 132, 147, 6, 55, 20, 9, 105, 27, 209, 122, 187, 11, 172, 149, 194, 177, 60, 206, 50, 75, 127, 133, 211, 43, 179, 148, 203, 102, 137, 40, 208, 31, 52, 49, 69, 67, 26, 91, 81, 28, 92, 198, 61, 196, 167, 183, 54, 12, 197, 175, 143, 57, 68, 58, 117, 191, 184, 18, 14, 204, 199, 45, 3, 56, 7, 70, 165 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 0.71", "11 -0.05", "12 0.5", "13 0.05", "14 0.33", "15 0.05", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.57", "20 0.08", "21 0.08", "22 -0.15", "23 0.36", "24 0.28", "25 0.28", "3 -0.36", "35 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.66", "6 -0.57", "7 -0.56", "8 0.3" } }, { 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 { 8, 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 { "8", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 6 11 13 14 rings", "6 15 17 19 20 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }