PC-Compounds ::= { { id { id cid 16193662 }, 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 }, element { cl, s, 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, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30 }, aid2 { 31, 19, 21, 20, 23, 8, 10, 11, 12, 20, 45, 16, 23, 29, 9, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 17, 18, 42, 43, 44, 16, 19, 24, 27, 25, 46, 26, 47, 22, 21, 48, 49, 23, 50, 30, 51, 28, 53, 28, 54, 31, 52, 58, 55, 56, 57, 31, 59 }, order { single, single, single, double, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -22132, 10, -4 }, { -7229, 10, -4 }, { 1417, 10, -3 }, { -5684, 10, -3 }, { 42123, 10, -4 }, { 13457, 10, -4 }, { -46198, 10, -4 }, { 32933, 10, -4 }, { 36556, 10, -4 }, { 36016, 10, -4 }, { 54668, 10, -4 }, { 27189, 10, -4 }, { 26092, 10, -4 }, { 64591, 10, -4 }, { -21735, 10, -4 }, { -33908, 10, -4 }, { 1516, 10, -3 }, { 2783, 10, -3 }, { -22023, 10, -4 }, { 8084, 10, -4 }, { -6409, 10, -4 }, { -33682, 10, -4 }, { -46619, 10, -4 }, { -9905, 10, -4 }, { 5967, 10, -4 }, { 18637, 10, -4 }, { -33811, 10, -4 }, { 7705, 10, -4 }, { -5873, 10, -3 }, { -10007, 10, -4 }, { -21951, 10, -4 }, { 32449, 10, -4 }, { 22754, 10, -4 }, { 36587, 10, -4 }, { 46682, 10, -4 }, { 31306, 10, -4 }, { 43198, 10, -4 }, { 53051, 10, -4 }, { 5938, 10, -3 }, { 30484, 10, -4 }, { 27382, 10, -4 }, { 74653, 10, -4 }, { 62619, 10, -4 }, { 6493, 10, -3 }, { 7608, 10, -4 }, { 13698, 10, -4 }, { 36322, 10, -4 }, { -11323, 10, -4 }, { -11453, 10, -4 }, { -34205, 10, -4 }, { -273, 10, -4 }, { -43014, 10, -4 }, { -2556, 10, -4 }, { 20002, 10, -4 }, { -60455, 10, -4 }, { -67244, 10, -4 }, { -58259, 10, -4 }, { 541, 10, -4 }, { -639, 10, -4 } }, y { { 3665, 10, -3 }, { -19032, 10, -4 }, { -43182, 10, -4 }, { -13879, 10, -4 }, { 4735, 10, -4 }, { -26285, 10, -4 }, { 2153, 10, -4 }, { -335, 10, -3 }, { -18223, 10, -4 }, { 17584, 10, -4 }, { 6868, 10, -4 }, { -27242, 10, -4 }, { 16229, 10, -4 }, { 14723, 10, -4 }, { 592, 10, -4 }, { 7088, 10, -4 }, { 24864, 10, -4 }, { 6344, 10, -4 }, { -11041, 10, -4 }, { -3439, 10, -3 }, { -31293, 10, -4 }, { -15509, 10, -4 }, { -9039, 10, -4 }, { 5464, 10, -4 }, { 23612, 10, -4 }, { 5095, 10, -4 }, { 18279, 10, -4 }, { 13728, 10, -4 }, { 894, 10, -3 }, { 16542, 10, -4 }, { 22973, 10, -4 }, { 132, 10, -4 }, { -2452, 10, -4 }, { -21552, 10, -4 }, { -19854, 10, -4 }, { 22119, 10, -4 }, { 24905, 10, -4 }, { 12044, 10, -4 }, { -2744, 10, -4 }, { -37657, 10, -4 }, { -24448, 10, -4 }, { 1347, 10, -3 }, { 25483, 10, -4 }, { 11154, 10, -4 }, { -19214, 10, -4 }, { 32608, 10, -4 }, { -429, 10, -4 }, { -27761, 10, -4 }, { -40488, 10, -4 }, { -24088, 10, -4 }, { 84, 10, -3 }, { 23504, 10, -4 }, { 30321, 10, -4 }, { -2581, 10, -4 }, { 8497, 10, -4 }, { 4172, 10, -4 }, { 19319, 10, -4 }, { 12748, 10, -4 }, { 2, 10, 0 } }, z { { 30017, 10, -4 }, { -11186, 10, -4 }, { -1137, 10, -4 }, { -13275, 10, -4 }, { 3727, 10, -4 }, { 14805, 10, -4 }, { -119, 10, -4 }, { 11646, 10, -4 }, { 11198, 10, -4 }, { 265, 10, -4 }, { 10966, 10, -4 }, { 19213, 10, -4 }, { -10976, 10, -4 }, { 2561, 10, -4 }, { 2353, 10, -4 }, { 5406, 10, -4 }, { -11706, 10, -4 }, { -20665, 10, -4 }, { -6759, 10, -4 }, { 4941, 10, -4 }, { 2022, 10, -4 }, { -11575, 10, -4 }, { -8396, 10, -4 }, { 8276, 10, -4 }, { -22122, 10, -4 }, { -3108, 10, -3 }, { 1397, 10, -3 }, { -31808, 10, -4 }, { 31, 10, -2 }, { 16763, 10, -4 }, { 19575, 10, -4 }, { 22051, 10, -4 }, { 7715, 10, -4 }, { 734, 10, -4 }, { 1504, 10, -3 }, { 9095, 10, -4 }, { -3528, 10, -4 }, { 20508, 10, -4 }, { 13267, 10, -4 }, { 18398, 10, -4 }, { 298, 10, -2 }, { 6729, 10, -4 }, { 2599, 10, -4 }, { -779, 10, -3 }, { 19158, 10, -4 }, { -4223, 10, -4 }, { -20519, 10, -4 }, { 11152, 10, -4 }, { -1114, 10, -4 }, { -18227, 10, -4 }, { 6392, 10, -4 }, { 16458, 10, -4 }, { -22678, 10, -4 }, { -38641, 10, -4 }, { 13899, 10, -4 }, { -1843, 10, -4 }, { -342, 10, -4 }, { -39912, 10, -4 }, { 21057, 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 "00F7187E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 737078, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35543, 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 { "10708813 3 18408037407958589462", "11513181 2 17988642943665918326", "11828532 37 17913484924954595151", "12107698 1 17632289133992226280", "12156800 1 14964510673821649894", "12422481 6 17897729747856855613", "12788726 201 18058463164753528641", "133893 2 17823721688625171831", "13965767 371 18050866415621077272", "14068700 675 18269824475620992448", "14840074 17 17822009826873409660", "15297060 5 18201722885617631778", "16112460 7 18189614016302005572", "20511986 3 18341879835875038844", "21133410 230 16535109844982547712", "23559900 14 17417551153785123917", "513202 73 17315055685799433618", "57527452 28 18188204403180828146", "6287921 2 18127411146455437474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 617, 10, 0 }, { 1084, 10, -2 }, { 433, 10, -2 }, { 28, 10, -1 }, { 4, 10, -2 }, { 257, 10, -2 }, { 123, 10, -2 }, { -266, 10, -2 }, { -154, 10, -2 }, { 4, 10, -1 }, { -21, 10, -1 }, { 81, 10, -2 }, { -182, 10, -2 }, { -379, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1271109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3566, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 91, 88, 81, 109, 89, 19, 102, 79, 57, 1, 99, 67, 9, 82, 92, 41, 84, 94, 4, 24, 25, 105, 93, 35, 110, 65, 117, 53, 118, 27, 5, 104, 87, 26, 106, 6, 113, 77, 90, 76, 21, 59, 31, 15, 85, 17, 70, 29, 16, 54, 40, 38, 75, 47, 100, 48, 71, 3, 116, 115, 83, 119, 69, 32, 62, 121, 66, 46, 30, 12, 107, 72, 14, 80, 28, 55, 86, 44, 103, 7, 96, 43, 18, 64, 33, 112, 8, 34, 42, 22, 23, 51, 36, 78, 56, 45, 101, 68, 120, 10, 60, 37, 74, 39, 49, 50, 52, 73, 61, 111, 63, 20, 11, 114, 13, 97, 58, 98, 95, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 0.41", "11 0.27", "12 0.3", "13 -0.14", "15 0.03", "16 0.12", "17 -0.15", "18 -0.15", "19 0.07", "2 -0.33", "20 0.57", "21 0.29", "22 -0.14", "23 0.62", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.3", "3 -0.57", "30 -0.15", "31 0.18", "4 -0.57", "45 0.37", "46 0.15", "47 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 -0.48", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 13 17 18 25 26 28 rings", "6 15 16 24 27 30 31 rings", "6 7 15 16 19 22 23 rings" } } }, count { heavy-atom 31, 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 2 } } }