PC-Compounds ::= { { id { id cid 57396877 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 3, 4, 6, 22, 19, 28, 13, 14, 10, 19, 47, 27, 28, 11, 12, 19, 29, 15, 16, 30, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 17, 39, 40, 18, 41, 42, 20, 43, 44, 21, 45, 46, 21, 48, 49, 50, 51, 23, 24, 25, 52, 26, 53, 27, 54, 27, 55 }, order { double, double, single, single, double, double, single, single, single, single, 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, double, single, single, single, double, single, double, 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 }, conformers { { x { { 35259, 10, -4 }, { -1005, 10, -3 }, { 37635, 10, -4 }, { 45049, 10, -4 }, { 1152, 10, -4 }, { 20091, 10, -4 }, { -25899, 10, -4 }, { 2328, 10, -3 }, { -7046, 10, -4 }, { -34814, 10, -4 }, { -3339, 10, -4 }, { 5212, 10, -4 }, { 8586, 10, -4 }, { 16815, 10, -4 }, { -49361, 10, -4 }, { -30025, 10, -4 }, { -54322, 10, -4 }, { -40273, 10, -4 }, { -1427, 10, -3 }, { -59854, 10, -4 }, { -49426, 10, -4 }, { 31703, 10, -4 }, { 26735, 10, -4 }, { 33867, 10, -4 }, { 23932, 10, -4 }, { 31065, 10, -4 }, { 26096, 10, -4 }, { 12203, 10, -4 }, { -1403, 10, -3 }, { -3388, 10, -3 }, { -117, 10, -2 }, { -655, 10, -4 }, { 8553, 10, -4 }, { 2702, 10, -4 }, { 11271, 10, -4 }, { 5667, 10, -4 }, { 14358, 10, -4 }, { 25418, 10, -4 }, { -50573, 10, -4 }, { -55887, 10, -4 }, { -21175, 10, -4 }, { -26444, 10, -4 }, { -6255, 10, -3 }, { -46556, 10, -4 }, { -34766, 10, -4 }, { -46086, 10, -4 }, { -28531, 10, -4 }, { -67282, 10, -4 }, { -6529, 10, -3 }, { -43364, 10, -4 }, { -5473, 10, -3 }, { 24964, 10, -4 }, { 37705, 10, -4 }, { 20079, 10, -4 }, { 32803, 10, -4 } }, y { { -16112, 10, -4 }, { -1154, 10, -3 }, { -17771, 10, -4 }, { -20367, 10, -4 }, { 44916, 10, -4 }, { -23047, 10, -4 }, { -15025, 10, -4 }, { 41358, 10, -4 }, { -29695, 10, -4 }, { -414, 10, -3 }, { -27648, 10, -4 }, { -32917, 10, -4 }, { -18304, 10, -4 }, { -23305, 10, -4 }, { -8214, 10, -4 }, { 8731, 10, -4 }, { -5986, 10, -4 }, { 20032, 10, -4 }, { -17748, 10, -4 }, { 8088, 10, -4 }, { 19206, 10, -4 }, { 927, 10, -4 }, { 8892, 10, -4 }, { 6426, 10, -4 }, { 22358, 10, -4 }, { 19892, 10, -4 }, { 27858, 10, -4 }, { 43137, 10, -4 }, { -38144, 10, -4 }, { -2664, 10, -4 }, { -24029, 10, -4 }, { -37458, 10, -4 }, { -43076, 10, -4 }, { -33049, 10, -4 }, { -18268, 10, -4 }, { -8171, 10, -4 }, { -13254, 10, -4 }, { -26905, 10, -4 }, { -18841, 10, -4 }, { -2804, 10, -4 }, { 12295, 10, -4 }, { 6598, 10, -4 }, { -13021, 10, -4 }, { -8346, 10, -4 }, { 295, 10, -2 }, { 20513, 10, -4 }, { -20864, 10, -4 }, { 1037, 10, -3 }, { 8209, 10, -4 }, { 18157, 10, -4 }, { 28762, 10, -4 }, { 4829, 10, -4 }, { 406, 10, -4 }, { 28473, 10, -4 }, { 24072, 10, -4 } }, z { { -7225, 10, -4 }, { 20399, 10, -4 }, { -21397, 10, -4 }, { 2539, 10, -4 }, { 9926, 10, -4 }, { -3261, 10, -4 }, { 3713, 10, -4 }, { 2667, 10, -4 }, { 5166, 10, -4 }, { 7169, 10, -4 }, { -9534, 10, -4 }, { 13734, 10, -4 }, { -1147, 10, -3 }, { 1128, 10, -3 }, { 4618, 10, -4 }, { 379, 10, -4 }, { -9661, 10, -4 }, { -6, 10, -3 }, { 10677, 10, -4 }, { -11854, 10, -4 }, { -12266, 10, -4 }, { -4291, 10, -4 }, { -14609, 10, -4 }, { 8343, 10, -4 }, { -1229, 10, -3 }, { 10661, 10, -4 }, { 345, 10, -4 }, { 63, 10, -2 }, { 5888, 10, -4 }, { 18014, 10, -4 }, { -15598, 10, -4 }, { -13691, 10, -4 }, { 11229, 10, -4 }, { 24409, 10, -4 }, { -22084, 10, -4 }, { -8536, 10, -4 }, { 14809, 10, -4 }, { 17015, 10, -4 }, { 7117, 10, -4 }, { 11592, 10, -4 }, { 5829, 10, -4 }, { -9782, 10, -4 }, { -11467, 10, -4 }, { -17022, 10, -4 }, { -766, 10, -4 }, { 9217, 10, -4 }, { -4163, 10, -4 }, { -4108, 10, -4 }, { -21386, 10, -4 }, { -21351, 10, -4 }, { -13252, 10, -4 }, { -24526, 10, -4 }, { 16531, 10, -4 }, { -20409, 10, -4 }, { 20544, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BCE8D00000001" }, { 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 { 475925, 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 { 40615, 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 { "10256941 240 16618671564831551465", "10675989 125 18341894147207749177", "11331351 85 16963201918725029267", "12100795 323 17905042900077069325", "12769317 202 18042398041720369807", "12925494 130 18265332803745940329", "13122387 1 16680637260912076873", "13402501 40 18334857195004953436", "14251764 38 18409730677398281885", "14466204 15 18261389988838371874", "14468879 13 17972604556661109011", "14848178 96 18259989275311522479", "15238133 3 17967819306428124494", "15848702 68 18409730681767225646", "1768 85 18266191693898312177", "18681886 176 18342165623083687387", "19930381 70 18412263978043150433", "20398071 114 18121779697290570769", "20567600 299 18270399382483686905", "20621476 13 18339079392617491352", "20764821 26 18266193741785906784", "21304303 172 17181923355284694586", "21344244 78 17610597749081791891", "21388113 180 18192710261972026589", "21475661 188 18334292101873563046", "21860390 5 18343305842542701670", "23559900 14 18412546526223199011", "238 59 18342746246752821281", "325973 47 18411700989324558913", "3298306 158 18337666520777159933", "463206 1 18052263899142629409", "508706 21 17967530134785286005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54166, 10, -2 }, { 1057, 10, -2 }, { 548, 10, -2 }, { 156, 10, -2 }, { 1462, 10, -2 }, { 456, 10, -2 }, { 17, 10, -2 }, { 265, 10, -2 }, { 345, 10, -2 }, { -394, 10, -2 }, { -144, 10, -2 }, { -41, 10, -2 }, { -41, 10, -2 }, { 144, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1117645, 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 { 3075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 114, 32, 117, 61, 113, 31, 110, 115, 93, 112, 96, 87, 58, 21, 71, 105, 46, 106, 44, 101, 107, 67, 20, 38, 84, 109, 57, 29, 10, 17, 73, 98, 33, 100, 14, 49, 24, 111, 55, 102, 88, 51, 74, 39, 9, 28, 5, 43, 50, 27, 54, 52, 76, 86, 78, 89, 77, 22, 81, 99, 41, 42, 40, 85, 64, 25, 118, 80, 70, 79, 90, 15, 68, 91, 65, 35, 16, 75, 104, 45, 37, 34, 47, 95, 108, 103, 18, 23, 19, 7, 66, 60, 2, 94, 36, 30, 97, 53, 83, 4, 116, 11, 12, 26, 59, 48, 6, 62, 13, 72, 69, 56, 8, 3, 92, 82 } } } } }, 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 { "25", "1 1.45", "10 0.3", "13 0.36", "14 0.36", "19 0.57", "2 -0.57", "22 -0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.79", "3 -0.65", "4 -0.65", "47 0.37", "5 -0.49", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.85", "7 -0.73", "8 -0.48", "9 0.06" } }, { 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 { 86, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 acceptor", "6 22 23 24 25 26 27 rings", "6 6 9 11 12 13 14 rings", "7 10 15 16 17 18 20 21 rings" } } }, count { heavy-atom 28, 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 } } }