PC-Compounds ::= { { id { id cid 54691643 }, 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 }, element { s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 17, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 13, 13, 17, 14, 37, 21, 26, 16, 19, 10, 16, 28, 18, 19, 32, 25, 11, 12, 14, 13, 25, 15, 16, 29, 19, 30, 31, 20, 22, 21, 33, 23, 24, 34, 24, 35, 36, 27, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, 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 }, conformers { { x { { -7473, 10, -4 }, { -35695, 10, -4 }, { 22278, 10, -4 }, { 24874, 10, -4 }, { 34358, 10, -4 }, { -39237, 10, -4 }, { 11959, 10, -4 }, { -183, 10, -2 }, { -23747, 10, -4 }, { 2272, 10, -4 }, { 608, 10, -3 }, { -11777, 10, -4 }, { -18331, 10, -4 }, { 19629, 10, -4 }, { 29056, 10, -4 }, { 25458, 10, -4 }, { -37249, 10, -4 }, { -10011, 10, -4 }, { -31865, 10, -4 }, { 3509, 10, -4 }, { 11679, 10, -4 }, { -15363, 10, -4 }, { 6329, 10, -4 }, { -7191, 10, -4 }, { -18389, 10, -4 }, { 31246, 10, -4 }, { 45901, 10, -4 }, { 8974, 10, -4 }, { 39607, 10, -4 }, { -47833, 10, -4 }, { -32093, 10, -4 }, { -13627, 10, -4 }, { 7345, 10, -4 }, { -25714, 10, -4 }, { 12646, 10, -4 }, { -11344, 10, -4 }, { 31923, 10, -4 }, { 30228, 10, -4 }, { 2696, 10, -3 }, { 50722, 10, -4 }, { 47072, 10, -4 }, { 51121, 10, -4 } }, y { { -18334, 10, -4 }, { -17466, 10, -4 }, { -19541, 10, -4 }, { 3191, 10, -3 }, { -23774, 10, -4 }, { 14846, 10, -4 }, { -22051, 10, -4 }, { 11676, 10, -4 }, { -21082, 10, -4 }, { -20721, 10, -4 }, { -1993, 10, -3 }, { -20028, 10, -4 }, { -18706, 10, -4 }, { -20415, 10, -4 }, { -217, 10, -2 }, { -22604, 10, -4 }, { -128, 10, -3 }, { 20892, 10, -4 }, { 9404, 10, -4 }, { 21881, 10, -4 }, { 30957, 10, -4 }, { 28979, 10, -4 }, { 39045, 10, -4 }, { 38054, 10, -4 }, { -2061, 10, -3 }, { 20098, 10, -4 }, { 20499, 10, -4 }, { -22615, 10, -4 }, { -22122, 10, -4 }, { 745, 10, -4 }, { -1204, 10, -4 }, { 628, 10, -3 }, { 15654, 10, -4 }, { 288, 10, -2 }, { 4613, 10, -3 }, { 44357, 10, -4 }, { -19997, 10, -4 }, { 19655, 10, -4 }, { 11043, 10, -4 }, { 2939, 10, -3 }, { 21079, 10, -4 }, { 11604, 10, -4 } }, z { { -19042, 10, -4 }, { -8421, 10, -4 }, { -26368, 10, -4 }, { -2209, 10, -4 }, { 19538, 10, -4 }, { 873, 10, -4 }, { 14303, 10, -4 }, { -93, 10, -2 }, { 29254, 10, -4 }, { 4457, 10, -4 }, { -878, 10, -3 }, { 6282, 10, -4 }, { -5773, 10, -4 }, { -12923, 10, -4 }, { -3435, 10, -4 }, { 11133, 10, -4 }, { -16584, 10, -4 }, { -2463, 10, -4 }, { -7311, 10, -4 }, { -5749, 10, -4 }, { 992, 10, -4 }, { 7565, 10, -4 }, { 1102, 10, -3 }, { 14307, 10, -4 }, { 18971, 10, -4 }, { -7055, 10, -4 }, { -3284, 10, -4 }, { 23989, 10, -4 }, { -5919, 10, -4 }, { -18504, 10, -4 }, { -26233, 10, -4 }, { -1655, 10, -3 }, { -13787, 10, -4 }, { 10666, 10, -4 }, { 16308, 10, -4 }, { 22119, 10, -4 }, { -27559, 10, -4 }, { -17954, 10, -4 }, { -2584, 10, -4 }, { -7482, 10, -4 }, { 7589, 10, -4 }, { -6924, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342873B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 65718, 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 { 50818, 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 { "10498660 4 17405135232735511173", "107951 10 17243836138158514827", "1100329 8 18266453209856185605", "12156800 1 15539897434844940676", "12553582 1 17330283766508377340", "12788726 201 18196098733253982164", "13122387 1 17763462812226166772", "13140716 1 18338800018264695959", "14178342 30 15602310632353741905", "14787075 74 18042136358364441603", "19930381 70 17550095309313007167", "20905425 154 18411412955499536949", "23419403 2 18046941357031574183", "23728640 28 16679754963376423617", "3298306 158 18193820751446345965", "35225 105 17391951087353616331", "3797600 57 16745146858112142918", "5283178 26 17329173749152724608", "59755656 215 17830713707101280103", "6287921 2 17772184202755309292" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52493, 10, -2 }, { 613, 10, -2 }, { 568, 10, -2 }, { 208, 10, -2 }, { 22, 10, -1 }, { 104, 10, -2 }, { 68, 10, -2 }, { 175, 10, -2 }, { -86, 10, -2 }, { 295, 10, -2 }, { 142, 10, -2 }, { -106, 10, -2 }, { -145, 10, -2 }, { 79, 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 { 1104424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 295, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 98, 96, 85, 136, 130, 106, 59, 170, 124, 199, 116, 158, 150, 197, 4, 74, 179, 144, 27, 169, 160, 11, 187, 117, 86, 16, 12, 175, 60, 155, 2, 56, 154, 14, 115, 182, 143, 51, 186, 54, 161, 68, 159, 43, 64, 78, 49, 120, 108, 35, 183, 127, 181, 192, 75, 168, 129, 134, 141, 162, 137, 77, 131, 22, 140, 81, 38, 6, 125, 94, 126, 28, 139, 26, 167, 173, 7, 63, 165, 153, 31, 47, 177, 29, 114, 184, 41, 146, 73, 118, 107, 190, 69, 88, 5, 196, 112, 95, 156, 87, 123, 9, 97, 58, 193, 132, 61, 71, 39, 32, 17, 171, 180, 92, 50, 18, 198, 8, 109, 145, 133, 10, 149, 25, 122, 57, 82, 111, 104, 103, 172, 83, 89, 20, 188, 174, 119, 21, 157, 40, 84, 152, 90, 121, 195, 66, 191, 3, 91, 147, 101, 13, 67, 72, 166, 34, 194, 151, 23, 138, 79, 19, 113, 15, 30, 46, 70, 24, 33, 176, 52, 128, 48, 200, 65, 62, 44, 100, 42, 102, 135, 105, 164, 178, 36, 163, 99, 148, 142, 45, 93, 37, 53, 185, 55, 189, 80, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.06", "11 -0.01", "12 0.02", "13 0.1", "14 0.12", "15 -0.14", "16 0.62", "17 0.29", "18 0.12", "19 0.57", "2 -0.29", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.28", "28 0.37", "29 0.15", "3 -0.53", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.36", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.55", "9 -0.56" } }, { 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 { 7, 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 { "10", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 10 11 12 13 rings", "6 18 20 21 22 23 24 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 27, 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 27 } } }