PC-Compounds ::= { { id { id cid 60190260 }, 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 }, element { o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 9, 17, 15, 22, 74, 40, 79, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 66, 32, 67, 34, 68, 35, 69, 36, 37, 35, 70, 34, 71, 73, 72, 38, 75, 39, 76, 40, 77, 40, 78 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 8, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, 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 }, conformers { { x { { 2444, 10, -4 }, { 37915, 10, -4 }, { 55595, 10, -4 }, { -71212, 10, -4 }, { 29846, 10, -4 }, { -25594, 10, -4 }, { 24052, 10, -4 }, { 9247, 10, -4 }, { -2676, 10, -4 }, { 19947, 10, -4 }, { -12786, 10, -4 }, { 38752, 10, -4 }, { 4532, 10, -4 }, { 23029, 10, -4 }, { 3081, 10, -3 }, { 14115, 10, -4 }, { -6199, 10, -4 }, { 10565, 10, -4 }, { 9412, 10, -4 }, { 1095, 10, -4 }, { 15791, 10, -4 }, { 5336, 10, -3 }, { 35997, 10, -4 }, { -3297, 10, -3 }, { -33607, 10, -4 }, { 33498, 10, -4 }, { 1689, 10, -3 }, { 325, 10, -4 }, { -1578, 10, -4 }, { 13563, 10, -4 }, { -43147, 10, -4 }, { -2022, 10, -4 }, { 14009, 10, -4 }, { 4816, 10, -4 }, { 451, 10, -3 }, { -39049, 10, -4 }, { -56677, 10, -4 }, { -4848, 10, -3 }, { -66109, 10, -4 }, { -6201, 10, -3 }, { 13828, 10, -4 }, { -7132, 10, -4 }, { 14687, 10, -4 }, { 25775, 10, -4 }, { -14298, 10, -4 }, { -868, 10, -3 }, { 36731, 10, -4 }, { -1535, 10, -4 }, { 1309, 10, -3 }, { -1312, 10, -4 }, { -9313, 10, -4 }, { -15154, 10, -4 }, { 59887, 10, -4 }, { 56474, 10, -4 }, { 4013, 10, -3 }, { 25284, 10, -4 }, { 40648, 10, -4 }, { -26402, 10, -4 }, { -37736, 10, -4 }, { -35981, 10, -4 }, { -42964, 10, -4 }, { -28226, 10, -4 }, { 28125, 10, -4 }, { 41544, 10, -4 }, { 37959, 10, -4 }, { 24175, 10, -4 }, { -4856, 10, -4 }, { -8739, 10, -4 }, { 18578, 10, -4 }, { -9024, 10, -4 }, { 18974, 10, -4 }, { 2541, 10, -4 }, { 2599, 10, -4 }, { 65005, 10, -4 }, { -28594, 10, -4 }, { -60009, 10, -4 }, { -45229, 10, -4 }, { -76619, 10, -4 }, { -80057, 10, -4 } }, y { { -14441, 10, -4 }, { -1633, 10, -4 }, { -17336, 10, -4 }, { 1829, 10, -3 }, { -14294, 10, -4 }, { -25671, 10, -4 }, { 14955, 10, -4 }, { -27586, 10, -4 }, { -21277, 10, -4 }, { -17006, 10, -4 }, { -31815, 10, -4 }, { -2534, 10, -3 }, { -34619, 10, -4 }, { 9056, 10, -4 }, { -2418, 10, -4 }, { 16759, 10, -4 }, { -4167, 10, -4 }, { 13848, 10, -4 }, { 27328, 10, -4 }, { 3938, 10, -4 }, { 25903, 10, -4 }, { -21239, 10, -4 }, { -29927, 10, -4 }, { -22596, 10, -4 }, { -3439, 10, -3 }, { 11082, 10, -4 }, { 21183, 10, -4 }, { 37981, 10, -4 }, { 1432, 10, -4 }, { 34603, 10, -4 }, { -11709, 10, -4 }, { 46756, 10, -4 }, { 18612, 10, -4 }, { 8721, 10, -4 }, { 45074, 10, -4 }, { 1592, 10, -4 }, { -14929, 10, -4 }, { 11674, 10, -4 }, { -4848, 10, -4 }, { 8453, 10, -4 }, { -35214, 10, -4 }, { -13878, 10, -4 }, { -7955, 10, -4 }, { -20306, 10, -4 }, { -39828, 10, -4 }, { -36557, 10, -4 }, { -33626, 10, -4 }, { -43458, 10, -4 }, { -38137, 10, -4 }, { -27839, 10, -4 }, { 2426, 10, -4 }, { -8423, 10, -4 }, { -29779, 10, -4 }, { -13018, 10, -4 }, { -23305, 10, -4 }, { -31041, 10, -4 }, { -39718, 10, -4 }, { -19092, 10, -4 }, { -31592, 10, -4 }, { -43953, 10, -4 }, { -29572, 10, -4 }, { -36507, 10, -4 }, { 5572, 10, -4 }, { 5082, 10, -4 }, { 20119, 10, -4 }, { 28891, 10, -4 }, { 39422, 10, -4 }, { -6238, 10, -4 }, { 33355, 10, -4 }, { 54969, 10, -4 }, { 24295, 10, -4 }, { 51998, 10, -4 }, { 6678, 10, -4 }, { -15014, 10, -4 }, { 4283, 10, -4 }, { -2525, 10, -3 }, { 22021, 10, -4 }, { -7487, 10, -4 }, { 14275, 10, -4 } }, z { { -6776, 10, -4 }, { -11926, 10, -4 }, { 17423, 10, -4 }, { 1285, 10, -4 }, { 566, 10, -3 }, { -2921, 10, -4 }, { 14811, 10, -4 }, { 12461, 10, -4 }, { 4741, 10, -4 }, { 16284, 10, -4 }, { 151, 10, -4 }, { 2186, 10, -4 }, { 25267, 10, -4 }, { 2412, 10, -4 }, { -1878, 10, -4 }, { -4932, 10, -4 }, { -11596, 10, -4 }, { -18726, 10, -4 }, { 3441, 10, -4 }, { -22033, 10, -4 }, { 15756, 10, -4 }, { 3921, 10, -4 }, { -12076, 10, -4 }, { 9364, 10, -4 }, { -11558, 10, -4 }, { 25128, 10, -4 }, { -28883, 10, -4 }, { 173, 10, -3 }, { -35594, 10, -4 }, { 26487, 10, -4 }, { 7218, 10, -4 }, { 12375, 10, -4 }, { -42275, 10, -4 }, { -45628, 10, -4 }, { 24561, 10, -4 }, { 6293, 10, -4 }, { 615, 10, -3 }, { 4302, 10, -4 }, { 416, 10, -3 }, { 3236, 10, -4 }, { 607, 10, -3 }, { 11494, 10, -4 }, { 19313, 10, -4 }, { 24971, 10, -4 }, { 7433, 10, -4 }, { -887, 10, -3 }, { 9085, 10, -4 }, { 23159, 10, -4 }, { 31138, 10, -4 }, { 31577, 10, -4 }, { -3442, 10, -4 }, { -16169, 10, -4 }, { 1787, 10, -4 }, { -2569, 10, -4 }, { -1973, 10, -3 }, { -14027, 10, -4 }, { -13722, 10, -4 }, { 17421, 10, -4 }, { 13512, 10, -4 }, { -6755, 10, -4 }, { -14566, 10, -4 }, { -20872, 10, -4 }, { 32875, 10, -4 }, { 20885, 10, -4 }, { 29377, 10, -4 }, { -2646, 10, -3 }, { -771, 10, -3 }, { -38456, 10, -4 }, { 36025, 10, -4 }, { 11103, 10, -4 }, { -50086, 10, -4 }, { 32706, 10, -4 }, { -56062, 10, -4 }, { 18203, 10, -4 }, { 7329, 10, -4 }, { 6847, 10, -4 }, { 3638, 10, -4 }, { 3342, 10, -4 }, { 779, 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 "03966E3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1256874, 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 { 55911, 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 { "10439779 11 18124864909843580874", "11456790 92 18338813217458911297", "11582403 64 16624058046356643296", "12156800 1 17552953666067510956", "12788726 201 18268167391639192210", "131258 38 18335127735079772763", "14068700 675 18262525779790912488", "150020 26 18188505665203968067", "15131766 46 16197864091680360394", "15219462 58 17836085950177277343", "17921350 177 17773610505607429901", "17974551 9 18265895950391715547", "17980427 26 17697018603216219204", "21860390 5 18059015119474185728", "21987440 362 17830177166237480564", "22121540 332 17414694502490832914", "513532 50 17774736328004290701", "550186 7 16108971045057829725", "550186 83 16370992006276518285", "57527306 92 17703495602301772008", "59444896 2 17755907114501920692", "5951187 136 17917724500273272937", "6086070 43 18130509746821974271", "9896288 288 17553198810147856496" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78476, 10, -2 }, { 1062, 10, -2 }, { 565, 10, -2 }, { 362, 10, -2 }, { 1924, 10, -2 }, { 269, 10, -2 }, { 448, 10, -2 }, { -454, 10, -2 }, { -36, 10, -1 }, { -187, 10, -2 }, { -348, 10, -2 }, { -313, 10, -2 }, { 256, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 16968, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4309, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 25, 17, 19, 7, 21, 2, 11, 9, 4, 15, 26, 27, 16, 13, 8, 23, 5, 22, 6, 20, 14, 18, 3, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.53", "40 0.08", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "79 0.45", "9 0.28" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 34 rings", "6 19 21 28 30 32 35 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, 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 } } }