PC-Compounds ::= { { id { id cid 53316267 }, 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 }, element { f, f, f, f, f, f, f, o, o, 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, 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, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 39, 39, 40, 41, 41, 41 }, aid2 { 30, 37, 37, 37, 38, 38, 38, 22, 41, 22, 14, 16, 17, 13, 16, 16, 21, 45, 15, 18, 42, 15, 20, 22, 19, 43, 44, 23, 24, 26, 27, 46, 47, 48, 25, 49, 50, 30, 51, 31, 52, 29, 33, 28, 53, 32, 54, 34, 37, 36, 38, 35, 35, 55, 34, 56, 39, 57, 58, 59, 40, 60, 40, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 18, below 42, parity any, 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 }, conformers { { x { { 22175, 10, -4 }, { -48171, 10, -4 }, { -50287, 10, -4 }, { -44837, 10, -4 }, { -37498, 10, -4 }, { -20549, 10, -4 }, { -19512, 10, -4 }, { 51726, 10, -4 }, { 55727, 10, -4 }, { 10963, 10, -4 }, { 16071, 10, -4 }, { -5728, 10, -4 }, { 30353, 10, -4 }, { 24585, 10, -4 }, { 34044, 10, -4 }, { 7592, 10, -4 }, { 477, 10, -4 }, { 34929, 10, -4 }, { -7363, 10, -4 }, { 2778, 10, -3 }, { -10377, 10, -4 }, { 48475, 10, -4 }, { 26287, 10, -4 }, { 47766, 10, -4 }, { -25326, 10, -4 }, { -2085, 10, -3 }, { -1149, 10, -4 }, { -28123, 10, -4 }, { -33607, 10, -4 }, { 3048, 10, -3 }, { 51958, 10, -4 }, { -8423, 10, -4 }, { -3089, 10, -3 }, { -21909, 10, -4 }, { 43316, 10, -4 }, { -47451, 10, -4 }, { -42545, 10, -4 }, { -27881, 10, -4 }, { -44735, 10, -4 }, { -53016, 10, -4 }, { 65525, 10, -4 }, { 35534, 10, -4 }, { 4356, 10, -4 }, { -5996, 10, -4 }, { -12424, 10, -4 }, { 21543, 10, -4 }, { 38092, 10, -4 }, { 26232, 10, -4 }, { -6927, 10, -4 }, { -5942, 10, -4 }, { 16207, 10, -4 }, { 54599, 10, -4 }, { -25715, 10, -4 }, { 9435, 10, -4 }, { 61948, 10, -4 }, { -3555, 10, -4 }, { -24554, 10, -4 }, { -27389, 10, -4 }, { 46576, 10, -4 }, { -54099, 10, -4 }, { -49069, 10, -4 }, { -63795, 10, -4 }, { 68368, 10, -4 }, { 71807, 10, -4 }, { 66875, 10, -4 } }, y { { -13105, 10, -4 }, { 2609, 10, -3 }, { 20051, 10, -4 }, { 4048, 10, -3 }, { -25924, 10, -4 }, { -13186, 10, -4 }, { -34498, 10, -4 }, { 18029, 10, -4 }, { 2821, 10, -4 }, { 11627, 10, -4 }, { -1178, 10, -3 }, { -5202, 10, -4 }, { -8542, 10, -4 }, { 15167, 10, -4 }, { 5718, 10, -4 }, { -2039, 10, -4 }, { 21935, 10, -4 }, { -12455, 10, -4 }, { 2101, 10, -3 }, { 29358, 10, -4 }, { -18682, 10, -4 }, { 8485, 10, -4 }, { -10951, 10, -4 }, { -1755, 10, -3 }, { -19133, 10, -4 }, { 24567, 10, -4 }, { 16594, 10, -4 }, { 23709, 10, -4 }, { -21537, 10, -4 }, { -14542, 10, -4 }, { -21143, 10, -4 }, { 15733, 10, -4 }, { -17102, 10, -4 }, { 19294, 10, -4 }, { -19637, 10, -4 }, { -21909, 10, -4 }, { 27507, 10, -4 }, { -23739, 10, -4 }, { -17477, 10, -4 }, { -19879, 10, -4 }, { 21836, 10, -4 }, { -15097, 10, -4 }, { 32156, 10, -4 }, { 20877, 10, -4 }, { 1907, 10, -4 }, { 32443, 10, -4 }, { 30601, 10, -4 }, { 36243, 10, -4 }, { -23748, 10, -4 }, { -24318, 10, -4 }, { -7169, 10, -4 }, { -18828, 10, -4 }, { 28013, 10, -4 }, { 14266, 10, -4 }, { -2512, 10, -3 }, { 12397, 10, -4 }, { -15214, 10, -4 }, { 18568, 10, -4 }, { -22435, 10, -4 }, { -23758, 10, -4 }, { -15894, 10, -4 }, { -20165, 10, -4 }, { 25987, 10, -4 }, { 1324, 10, -3 }, { 29539, 10, -4 } }, z { { -3805, 10, -3 }, { -23666, 10, -4 }, { -2886, 10, -4 }, { -7711, 10, -4 }, { -17719, 10, -4 }, { -12898, 10, -4 }, { -9012, 10, -4 }, { 5675, 10, -4 }, { 22665, 10, -4 }, { 14129, 10, -4 }, { 11737, 10, -4 }, { 14994, 10, -4 }, { 9994, 10, -4 }, { 15493, 10, -4 }, { 13542, 10, -4 }, { 13462, 10, -4 }, { 1375, 10, -3 }, { -3982, 10, -4 }, { 954, 10, -4 }, { 1961, 10, -3 }, { 1474, 10, -3 }, { 14716, 10, -4 }, { -14827, 10, -4 }, { -5947, 10, -4 }, { 16288, 10, -4 }, { 764, 10, -4 }, { -10728, 10, -4 }, { -11108, 10, -4 }, { 5323, 10, -4 }, { -27638, 10, -4 }, { -18756, 10, -4 }, { -226, 10, -2 }, { 28918, 10, -4 }, { -2279, 10, -3 }, { -29602, 10, -4 }, { 6986, 10, -4 }, { -11313, 10, -4 }, { -8294, 10, -4 }, { 30581, 10, -4 }, { 19616, 10, -4 }, { 5591, 10, -4 }, { 17134, 10, -4 }, { 14137, 10, -4 }, { 22544, 10, -4 }, { 1771, 10, -3 }, { 28075, 10, -4 }, { 23043, 10, -4 }, { 11241, 10, -4 }, { 5702, 10, -4 }, { 23061, 10, -4 }, { -13632, 10, -4 }, { 2404, 10, -4 }, { 9858, 10, -4 }, { -11065, 10, -4 }, { -20285, 10, -4 }, { -31718, 10, -4 }, { 37544, 10, -4 }, { -32143, 10, -4 }, { -39576, 10, -4 }, { -1406, 10, -4 }, { 40413, 10, -4 }, { 20914, 10, -4 }, { 15308, 10, -4 }, { 3063, 10, -4 }, { -2048, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AAB00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 108753, 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 { 35522, 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 { "10369192 42 18056772146731540712", "11578080 2 18411707569340595836", "12156800 1 18041575662793831015", "12166972 35 15430587476678180170", "12633046 712 17911826590636112846", "12788726 201 17313685826743158603", "13135754 10 18114189627290830545", "13583140 156 15913331337659914059", "14020679 6 17412487748421008057", "14840074 17 18051417558893686888", "15297060 5 17898312509966314447", "15484559 13 17472687036396379253", "15968369 153 18335704983648832509", "1813 80 18190193445200630907", "20764821 26 18059284375506693406", "22182313 1 18413390929995051592", "244849 19 18272090461621628328", "25223398 141 18187376393642484518", "27425 322 18192128426609886972", "3052486 1 17748824107576449609", "9658208 31 18116431436446706513" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76616, 10, -2 }, { 1262, 10, -2 }, { 434, 10, -2 }, { 339, 10, -2 }, { 527, 10, -2 }, { 194, 10, -2 }, { -133, 10, -2 }, { -132, 10, -2 }, { 131, 10, -2 }, { -472, 10, -2 }, { -112, 10, -2 }, { 91, 10, -2 }, { -93, 10, -2 }, { 617, 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 { 1669381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 18, 36, 57, 72, 104, 118, 129, 80, 1, 126, 13, 87, 123, 86, 90, 27, 96, 74, 63, 102, 77, 61, 122, 89, 88, 79, 50, 85, 73, 76, 11, 101, 112, 43, 91, 132, 109, 82, 107, 105, 40, 22, 14, 125, 78, 131, 32, 106, 121, 117, 35, 34, 115, 55, 58, 19, 29, 108, 60, 15, 111, 23, 95, 120, 75, 8, 6, 33, 116, 37, 127, 67, 28, 124, 92, 64, 44, 130, 99, 68, 70, 51, 65, 110, 59, 94, 39, 128, 3, 38, 100, 25, 53, 84, 26, 114, 16, 71, 30, 45, 119, 31, 93, 47, 49, 2, 97, 12, 24, 133, 52, 62, 9, 98, 69, 66, 10, 48, 54, 5, 103, 113, 81, 21, 56, 20, 42, 17, 46, 83, 7, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.19", "10 -0.52", "11 -0.7", "12 -0.82", "13 0.53", "14 -0.04", "15 -0.12", "16 0.55", "17 0.51", "18 -0.14", "19 -0.14", "2 -0.34", "20 0.14", "21 0.51", "22 0.71", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.14", "3 -0.34", "30 0.19", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 1.16", "38 1.16", "39 -0.15", "4 -0.34", "40 -0.15", "41 0.28", "45 0.4", "5 -0.34", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.43", "9 -0.57" } }, { 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 { 104, 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 { "7", "1 12 donor", "1 9 acceptor", "4 10 11 12 16 cation", "6 10 11 13 14 15 16 rings", "6 18 23 24 30 31 35 rings", "6 19 26 27 28 32 34 rings", "6 25 29 33 36 39 40 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }