PC-Compounds ::= { { id { id cid 22542741 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 10, 11, 13, 13, 21, 15, 44, 45, 18, 21, 18, 23, 48, 26, 28, 8, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 15, 16, 17, 18, 19, 40, 20, 41, 22, 42, 22, 43, 46, 47, 24, 49, 50, 25, 26, 27, 51, 52, 28, 53, 54 }, order { single, single, single, double, single, single, single, single, single, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -9951, 10, -4 }, { 4376, 10, -4 }, { 11647, 10, -4 }, { 28094, 10, -4 }, { 3721, 10, -3 }, { 71995, 10, -4 }, { -37162, 10, -4 }, { -28329, 10, -4 }, { -28358, 10, -4 }, { -17646, 10, -4 }, { -17722, 10, -4 }, { -47489, 10, -4 }, { 2966, 10, -4 }, { -59139, 10, -4 }, { 13495, 10, -4 }, { -58833, 10, -4 }, { -70246, 10, -4 }, { 25957, 10, -4 }, { -69636, 10, -4 }, { -8105, 10, -3 }, { 17026, 10, -4 }, { -80745, 10, -4 }, { 50484, 10, -4 }, { 60224, 10, -4 }, { 66376, 10, -4 }, { 63345, 10, -4 }, { 75333, 10, -4 }, { 77778, 10, -4 }, { -42302, 10, -4 }, { -34451, 10, -4 }, { -23432, 10, -4 }, { -23427, 10, -4 }, { -3432, 10, -3 }, { -2231, 10, -3 }, { -11017, 10, -4 }, { -22427, 10, -4 }, { -112, 10, -2 }, { -42964, 10, -4 }, { -51339, 10, -4 }, { -50301, 10, -4 }, { -70597, 10, -4 }, { -69411, 10, -4 }, { -89696, 10, -4 }, { 19522, 10, -4 }, { 2343, 10, -4 }, { 1845, 10, -3 }, { -89157, 10, -4 }, { 35227, 10, -4 }, { 51179, 10, -4 }, { 5338, 10, -3 }, { 64254, 10, -4 }, { 58855, 10, -4 }, { 80241, 10, -4 }, { 8468, 10, -3 } }, y { { 1102, 10, -3 }, { 27567, 10, -4 }, { -6206, 10, -4 }, { 23545, 10, -4 }, { 2943, 10, -4 }, { -23828, 10, -4 }, { 3021, 10, -4 }, { 979, 10, -3 }, { -4876, 10, -4 }, { 18627, 10, -4 }, { 4031, 10, -4 }, { -6081, 10, -4 }, { 15222, 10, -4 }, { -8781, 10, -4 }, { 6579, 10, -4 }, { -19716, 10, -4 }, { -345, 10, -4 }, { 11323, 10, -4 }, { -22215, 10, -4 }, { -2845, 10, -4 }, { 31034, 10, -4 }, { -13779, 10, -4 }, { 6943, 10, -4 }, { -4132, 10, -4 }, { -5171, 10, -4 }, { -13628, 10, -4 }, { -15528, 10, -4 }, { -24515, 10, -4 }, { 1096, 10, -3 }, { 15895, 10, -4 }, { 2137, 10, -4 }, { -13143, 10, -4 }, { -9278, 10, -4 }, { 27298, 10, -4 }, { 22414, 10, -4 }, { 11398, 10, -4 }, { -2239, 10, -4 }, { -15537, 10, -4 }, { -1413, 10, -4 }, { -26441, 10, -4 }, { 8222, 10, -4 }, { -30742, 10, -4 }, { 3725, 10, -4 }, { -12054, 10, -4 }, { -9174, 10, -4 }, { 40898, 10, -4 }, { -15728, 10, -4 }, { -701, 10, -3 }, { 9626, 10, -4 }, { 15887, 10, -4 }, { 2013, 10, -4 }, { -1336, 10, -3 }, { -16538, 10, -4 }, { -32773, 10, -4 } }, z { { 1762, 10, -4 }, { -6888, 10, -4 }, { 6079, 10, -4 }, { -8282, 10, -4 }, { -967, 10, -4 }, { -9014, 10, -4 }, { 7578, 10, -4 }, { 18104, 10, -4 }, { -2164, 10, -4 }, { 11663, 10, -4 }, { -8563, 10, -4 }, { 14178, 10, -4 }, { -163, 10, -3 }, { 5054, 10, -4 }, { 574, 10, -4 }, { -3601, 10, -4 }, { 5243, 10, -4 }, { -2981, 10, -4 }, { -12064, 10, -4 }, { -3219, 10, -4 }, { -9938, 10, -4 }, { -11873, 10, -4 }, { -432, 10, -3 }, { -1398, 10, -4 }, { 11029, 10, -4 }, { -10993, 10, -4 }, { 13445, 10, -4 }, { 3187, 10, -4 }, { 1975, 10, -4 }, { 24847, 10, -4 }, { 2427, 10, -3 }, { 3116, 10, -4 }, { -10212, 10, -4 }, { 6826, 10, -4 }, { 19539, 10, -4 }, { -15193, 10, -4 }, { -1477, 10, -3 }, { 17439, 10, -4 }, { 23345, 10, -4 }, { -3789, 10, -4 }, { 11921, 10, -4 }, { -18786, 10, -4 }, { -3075, 10, -4 }, { 8478, 10, -4 }, { 8723, 10, -4 }, { -14177, 10, -4 }, { -18459, 10, -4 }, { -98, 10, -3 }, { -1494, 10, -3 }, { 1343, 10, -4 }, { 189, 10, -2 }, { -20874, 10, -4 }, { 23057, 10, -4 }, { 4565, 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 "0157F99500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 108145, 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 { 55972, 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 { "10 15 14117798024663502226", "10162869 55 12319444486392345393", "10319688 67 15267340738638756431", "10369192 42 11963385255060758187", "10917259 69 18117551835360786533", "10981352 41 18343866598416791286", "11103572 95 17631742534826235327", "11135609 201 11024105425917826182", "1200032 147 10663818573042397060", "12236239 1 18272657895816578409", "12539745 222 17845938416692724728", "12539765 74 11169906169788720952", "12592606 108 18408884070762251287", "13248334 5 18119813758043350580", "13533116 47 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18410009949726643686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54634, 10, -2 }, { 2655, 10, -2 }, { 275, 10, -2 }, { 132, 10, -2 }, { 174, 10, -2 }, { 71, 10, -2 }, { 26, 10, -2 }, { -2496, 10, -2 }, { -128, 10, -2 }, { 257, 10, -2 }, { -83, 10, -2 }, { -34, 10, -2 }, { -3, 10, -2 }, { -207, 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 { 1173271, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2906, 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, 97, 77, 21, 104, 62, 63, 16, 96, 98, 138, 92, 134, 114, 131, 33, 148, 144, 107, 93, 78, 88, 90, 29, 147, 44, 74, 133, 154, 150, 84, 32, 19, 70, 151, 108, 69, 61, 153, 130, 149, 146, 85, 55, 109, 139, 83, 12, 47, 127, 48, 79, 46, 145, 111, 52, 26, 73, 60, 152, 91, 100, 99, 45, 136, 103, 59, 110, 64, 65, 113, 35, 140, 120, 121, 40, 141, 129, 10, 157, 87, 39, 75, 49, 7, 56, 105, 20, 53, 18, 23, 156, 101, 34, 82, 37, 50, 142, 71, 117, 68, 72, 125, 14, 36, 119, 143, 22, 118, 80, 102, 54, 81, 24, 30, 8, 112, 106, 123, 126, 9, 135, 115, 137, 58, 25, 76, 132, 86, 3, 6, 43, 66, 67, 94, 11, 122, 41, 31, 28, 155, 89, 51, 15, 128, 124, 95, 38, 5, 42, 2, 57, 27, 116, 13, 17, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.84", "10 0.37", "11 0.37", "12 0.14", "13 0.41", "14 -0.14", "15 0.1", "16 -0.15", "17 -0.15", "18 0.41", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.47", "22 -0.15", "23 0.51", "24 -0.14", "25 -0.15", "26 0.16", "27 -0.15", "28 0.16", "3 -0.9", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.4", "5 -0.87", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62" } }, { 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 { 72, 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 { "11", "1 3 cation", "1 3 donor", "1 5 cation", "1 5 donor", "1 6 acceptor", "3 1 2 13 cation", "3 2 4 21 cation", "6 1 7 8 9 10 11 rings", "6 14 16 17 19 20 22 rings", "6 2 4 13 15 18 21 rings", "6 6 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 6 } } }