PC-Compounds ::= { { id { id cid 70730882 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 17, 18, 13, 6, 10, 13, 12, 14, 15, 21, 22, 25, 7, 8, 28, 9, 29, 30, 12, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 39, 40, 16, 17, 41, 42, 18, 43, 44, 19, 45, 46, 47, 48, 49, 50, 20, 21, 22, 23, 51, 24, 26, 52, 27, 53, 54, 55, 56, 27, 57, 58 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 28, 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 }, conformers { { x { { 61082, 10, -4 }, { -16326, 10, -4 }, { 3584, 10, -4 }, { 44452, 10, -4 }, { -35842, 10, -4 }, { 14589, 10, -4 }, { 19605, 10, -4 }, { 25877, 10, -4 }, { 22575, 10, -4 }, { 5878, 10, -4 }, { 10438, 10, -4 }, { 33639, 10, -4 }, { -7882, 10, -4 }, { 39405, 10, -4 }, { 55164, 10, -4 }, { -9859, 10, -4 }, { 50882, 10, -4 }, { 6627, 10, -3 }, { -22266, 10, -4 }, { -35674, 10, -4 }, { -22694, 10, -4 }, { -43992, 10, -4 }, { -41551, 10, -4 }, { -5795, 10, -3 }, { -4035, 10, -3 }, { -555, 10, -2 }, { -63553, 10, -4 }, { 10639, 10, -4 }, { 28454, 10, -4 }, { 11802, 10, -4 }, { 21443, 10, -4 }, { 32612, 10, -4 }, { 31252, 10, -4 }, { 25151, 10, -4 }, { -3197, 10, -4 }, { 13497, 10, -4 }, { 2243, 10, -4 }, { 12822, 10, -4 }, { 27039, 10, -4 }, { 37886, 10, -4 }, { 34808, 10, -4 }, { 31853, 10, -4 }, { 59409, 10, -4 }, { 51202, 10, -4 }, { -10701, 10, -4 }, { -1204, 10, -4 }, { 47251, 10, -4 }, { 55194, 10, -4 }, { 71105, 10, -4 }, { 73975, 10, -4 }, { -14737, 10, -4 }, { -35418, 10, -4 }, { -64276, 10, -4 }, { -46096, 10, -4 }, { -46554, 10, -4 }, { -31718, 10, -4 }, { -60088, 10, -4 }, { -74365, 10, -4 } }, y { { -2973, 10, -3 }, { 12211, 10, -4 }, { 18981, 10, -4 }, { -6812, 10, -4 }, { -23952, 10, -4 }, { 166, 10, -2 }, { 29786, 10, -4 }, { 8562, 10, -4 }, { 40435, 10, -4 }, { 29423, 10, -4 }, { 42535, 10, -4 }, { 622, 10, -4 }, { 11036, 10, -4 }, { -19267, 10, -4 }, { -9799, 10, -4 }, { 516, 10, -4 }, { -26909, 10, -4 }, { -17657, 10, -4 }, { -7413, 10, -4 }, { -3093, 10, -4 }, { -20275, 10, -4 }, { -13655, 10, -4 }, { 8826, 10, -4 }, { -1289, 10, -3 }, { -36848, 10, -4 }, { 9735, 10, -4 }, { -968, 10, -4 }, { 10731, 10, -4 }, { 2818, 10, -3 }, { 33685, 10, -4 }, { 1645, 10, -4 }, { 15042, 10, -4 }, { 37568, 10, -4 }, { 49866, 10, -4 }, { 31172, 10, -4 }, { 25646, 10, -4 }, { 4677, 10, -3 }, { 49792, 10, -4 }, { -5998, 10, -4 }, { 7753, 10, -4 }, { -25587, 10, -4 }, { -17269, 10, -4 }, { -525, 10, -4 }, { -15659, 10, -4 }, { 5364, 10, -4 }, { -6204, 10, -4 }, { -36474, 10, -4 }, { -21329, 10, -4 }, { -11754, 10, -4 }, { -20403, 10, -4 }, { -27055, 10, -4 }, { 17263, 10, -4 }, { -21185, 10, -4 }, { -41653, 10, -4 }, { -35273, 10, -4 }, { -43036, 10, -4 }, { 18904, 10, -4 }, { -45, 10, -4 } }, z { { -613, 10, -4 }, { -14775, 10, -4 }, { -4809, 10, -4 }, { 2283, 10, -4 }, { -3805, 10, -4 }, { 4809, 10, -4 }, { 10897, 10, -4 }, { -1707, 10, -4 }, { 386, 10, -4 }, { -14867, 10, -4 }, { -859, 10, -3 }, { 8716, 10, -4 }, { -5856, 10, -4 }, { -3664, 10, -4 }, { 11889, 10, -4 }, { 4776, 10, -4 }, { -10202, 10, -4 }, { 4977, 10, -4 }, { 2098, 10, -4 }, { 4105, 10, -4 }, { -277, 10, -3 }, { 325, 10, -4 }, { 8789, 10, -4 }, { 997, 10, -4 }, { -8574, 10, -4 }, { 9515, 10, -4 }, { 5673, 10, -4 }, { 13145, 10, -4 }, { 17142, 10, -4 }, { 17575, 10, -4 }, { -8974, 10, -4 }, { -7433, 10, -4 }, { -5656, 10, -4 }, { 5338, 10, -4 }, { -20737, 10, -4 }, { -21788, 10, -4 }, { -2651, 10, -4 }, { -16443, 10, -4 }, { 1447, 10, -3 }, { 15885, 10, -4 }, { 4049, 10, -4 }, { -1133, 10, -3 }, { 15904, 10, -4 }, { 20286, 10, -4 }, { 14566, 10, -4 }, { 4893, 10, -4 }, { -14097, 10, -4 }, { -18604, 10, -4 }, { -2903, 10, -4 }, { 12253, 10, -4 }, { -5564, 10, -4 }, { 11822, 10, -4 }, { -1979, 10, -4 }, { -615, 10, -4 }, { -17433, 10, -4 }, { -11157, 10, -4 }, { 13119, 10, -4 }, { 6319, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0437448200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 474043, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40689, 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 { "10622 236 17984406706116727199", "11405975 8 18269842063696283233", "11456790 92 18060150830178324361", "11756154 67 18339649949295870590", "12107183 9 18341338803746228393", "12128747 34 16772675395287972226", "12788726 201 17970625178291569818", "13402501 40 18340769252280795262", "13533116 47 18268991067503053081", "13583140 156 17201635786731453081", "13631057 29 18190180093123195058", "13690498 29 18040714719361612492", "14117953 113 18341897333561286246", "14251764 30 18337671910828838448", "14347332 77 18044651993650664082", "14394314 77 18335985251280823338", "14420673 8 18410859824132108427", "14739800 52 17700975698062132177", "15250474 111 18054784254692095215", "15274700 259 17098595892643658693", "15361156 5 18260272991965762278", "16110190 28 18342453760007744142", "16992752 21 18340781351888795252", "17492 89 18194122052198115275", "17818456 19 18272377494613360113", "1813 80 17967813851170519924", "19141452 34 18341894086808479435", "20554085 129 8141798327775518716", "21033648 29 15195298481802616929", "21781055 127 17130178384534996217", "22849341 161 18335154071919452185", "23559900 14 18271519905412942929", "249057 3 18410856534708710547", "3004659 81 18114468890343832262", "3103668 31 17970907752722918925", "3421961 26 18411416258852009904", "34797466 226 12396293738717877547", "437815 12 18410575046114089312", "4409770 3 17900253113614309517", "463206 1 18260550030574339026", "5081480 168 16515685580312769479", "5104073 3 18199760313712967555", "563151 74 17201896310820946528", "56633871 153 18412545401226961331", "6058803 2 18124606529307089621", "9555976 147 17417823859213790403", "9981440 41 17255963893057998713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52897, 10, -2 }, { 1545, 10, -2 }, { 488, 10, -2 }, { 112, 10, -2 }, { 223, 10, -2 }, { 267, 10, -2 }, { -12, 10, -2 }, { -1491, 10, -2 }, { 347, 10, -2 }, { 434, 10, -2 }, { -16, 10, -1 }, { 25, 10, -2 }, { 38, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1118094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2966, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 147, 119, 77, 74, 151, 78, 159, 125, 123, 9, 144, 99, 48, 66, 35, 62, 143, 124, 142, 103, 21, 61, 54, 2, 34, 137, 31, 131, 126, 44, 109, 3, 121, 130, 111, 162, 117, 37, 65, 157, 115, 25, 153, 20, 29, 58, 23, 136, 152, 40, 71, 64, 101, 94, 158, 107, 51, 118, 6, 24, 27, 140, 57, 33, 60, 22, 133, 105, 128, 15, 26, 84, 110, 141, 96, 52, 68, 70, 150, 132, 42, 90, 16, 148, 102, 139, 59, 114, 91, 122, 98, 46, 67, 154, 7, 17, 146, 39, 75, 8, 53, 45, 113, 149, 41, 72, 14, 134, 28, 161, 129, 76, 47, 55, 11, 38, 85, 156, 82, 160, 49, 135, 92, 163, 80, 93, 87, 106, 13, 155, 97, 138, 95, 86, 4, 5, 127, 56, 43, 19, 73, 89, 145, 100, 36, 32, 10, 83, 81, 108, 88, 120, 104, 79, 50, 12, 112, 18, 69, 30, 63, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.56", "10 0.3", "12 0.27", "13 0.57", "14 0.27", "15 0.27", "16 0.24", "17 0.28", "18 0.28", "19 -0.18", "2 -0.57", "21 -0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.26", "26 -0.15", "27 -0.15", "3 -0.66", "4 -0.81", "5 0.05", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "6 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 5 cation", "5 5 19 20 21 22 rings", "6 1 4 14 15 17 18 rings", "6 20 22 23 24 26 27 rings", "6 3 6 7 9 10 11 rings" } } }, count { heavy-atom 27, 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 1 } } }