PC-Compounds ::= { { id { id cid 57124934 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23 }, aid2 { 23, 3, 4, 8, 9, 5, 24, 25, 7, 10, 6, 26, 27, 7, 28, 29, 11, 30, 31, 32, 33, 34, 35, 12, 36, 37, 38, 39, 13, 40, 14, 18, 15, 19, 16, 41, 42, 17, 43, 44, 20, 22, 45, 46, 47, 21, 48, 21, 49, 50, 51, 23, 52, 53 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 36, right 12, rtop 13, rbottom 40, parity any, type planar }, planar { left 13, ltop 12, lbottom 18, right 14, rtop 15, rbottom 19, parity any, type planar }, planar { left 17, ltop 16, lbottom 20, right 22, rtop 23, rbottom 52, parity any, type planar } }, 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 }, conformers { { x { { -60898, 10, -4 }, { 40585, 10, -4 }, { 53801, 10, -4 }, { 31086, 10, -4 }, { 5137, 10, -3 }, { 44444, 10, -4 }, { 33097, 10, -4 }, { 33571, 10, -4 }, { 44741, 10, -4 }, { 19709, 10, -4 }, { 24662, 10, -4 }, { 7503, 10, -4 }, { -4337, 10, -4 }, { -16146, 10, -4 }, { -28288, 10, -4 }, { -39411, 10, -4 }, { -43665, 10, -4 }, { -3209, 10, -4 }, { -17213, 10, -4 }, { -42582, 10, -4 }, { -28463, 10, -4 }, { -48199, 10, -4 }, { -52158, 10, -4 }, { 60363, 10, -4 }, { 59328, 10, -4 }, { 60894, 10, -4 }, { 453, 10, -2 }, { 5183, 10, -3 }, { 40699, 10, -4 }, { 30082, 10, -4 }, { 24831, 10, -4 }, { 40329, 10, -4 }, { 36432, 10, -4 }, { 48565, 10, -4 }, { 52649, 10, -4 }, { 21863, 10, -4 }, { 17358, 10, -4 }, { 19599, 10, -4 }, { 31049, 10, -4 }, { 6294, 10, -4 }, { -32347, 10, -4 }, { -26086, 10, -4 }, { -48185, 10, -4 }, { -36177, 10, -4 }, { -48, 10, -4 }, { 4055, 10, -4 }, { -12378, 10, -4 }, { -8408, 10, -4 }, { -48917, 10, -4 }, { -46596, 10, -4 }, { -27437, 10, -4 }, { -49564, 10, -4 }, { -46634, 10, -4 } }, y { { -26564, 10, -4 }, { -96, 10, -3 }, { -7831, 10, -4 }, { 1324, 10, -4 }, { -19351, 10, -4 }, { -14303, 10, -4 }, { -4575, 10, -4 }, { -9839, 10, -4 }, { 12339, 10, -4 }, { 10006, 10, -4 }, { -2495, 10, -4 }, { 7397, 10, -4 }, { 15626, 10, -4 }, { 11944, 10, -4 }, { 20846, 10, -4 }, { 15285, 10, -4 }, { 114, 10, -3 }, { 28235, 10, -4 }, { -265, 10, -4 }, { -3656, 10, -4 }, { -6717, 10, -4 }, { -6919, 10, -4 }, { -20665, 10, -4 }, { -524, 10, -4 }, { -11483, 10, -4 }, { -24058, 10, -4 }, { -27122, 10, -4 }, { -9357, 10, -4 }, { -22998, 10, -4 }, { -1929, 10, -3 }, { -4808, 10, -4 }, { -12227, 10, -4 }, { 17047, 10, -4 }, { 1952, 10, -3 }, { 1065, 10, -3 }, { 19283, 10, -4 }, { -10571, 10, -4 }, { 7184, 10, -4 }, { -26, 10, -2 }, { -2413, 10, -4 }, { 22339, 10, -4 }, { 31097, 10, -4 }, { 21793, 10, -4 }, { 16035, 10, -4 }, { 36606, 10, -4 }, { 27161, 10, -4 }, { 30974, 10, -4 }, { -4381, 10, -4 }, { -12282, 10, -4 }, { 4087, 10, -4 }, { -15194, 10, -4 }, { -3556, 10, -4 }, { -25735, 10, -4 } }, z { { -14221, 10, -4 }, { -11692, 10, -4 }, { -7286, 10, -4 }, { 301, 10, -4 }, { 2298, 10, -4 }, { 14866, 10, -4 }, { 12353, 10, -4 }, { -22227, 10, -4 }, { -18448, 10, -4 }, { -2257, 10, -4 }, { 2472, 10, -3 }, { 241, 10, -3 }, { 251, 10, -4 }, { 5485, 10, -4 }, { 424, 10, -3 }, { -4724, 10, -4 }, { -1637, 10, -4 }, { -7867, 10, -4 }, { 13337, 10, -4 }, { 12626, 10, -4 }, { 16834, 10, -4 }, { -1138, 10, -3 }, { -7982, 10, -4 }, { -2351, 10, -4 }, { -16035, 10, -4 }, { 4999, 10, -4 }, { -2485, 10, -4 }, { 21307, 10, -4 }, { 20411, 10, -4 }, { -17928, 10, -4 }, { -26529, 10, -4 }, { -30519, 10, -4 }, { -23814, 10, -4 }, { -11101, 10, -4 }, { -25857, 10, -4 }, { -7415, 10, -4 }, { 25822, 10, -4 }, { 25012, 10, -4 }, { 33637, 10, -4 }, { 6786, 10, -4 }, { 14361, 10, -4 }, { 1139, 10, -4 }, { -3662, 10, -4 }, { -15189, 10, -4 }, { -1558, 10, -4 }, { -15996, 10, -4 }, { -13153, 10, -4 }, { 18145, 10, -4 }, { 14877, 10, -4 }, { 19306, 10, -4 }, { 23597, 10, -4 }, { -21588, 10, -4 }, { 67, 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 "0367A84600000001" }, { 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 { 705833, 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 { 25372, 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 { "10319926 262 15984839133461469835", "10447042 23 18113058233962690526", "10981352 41 17130698565204584455", "11045977 3 15985108500635196337", "11069576 57 17531793654938517130", "11545043 162 17632292341783929785", "11796584 16 17985832527894599046", "12553582 1 17895200973611703657", "12596602 18 14548730686226585134", "12788726 201 18117276952388637769", "12892183 10 15482676744979787760", "13782708 43 17988647338050165550", "14251751 18 18059570274172968522", "14848178 5 18060133263055291887", "14849402 71 13829260881380737482", "14950920 106 14764352673640624703", "15183329 4 16370720409666494355", "15188451 53 17561356297299398703", "15880784 105 18060699502547239977", "16752209 62 18187360991440991953", "17349148 13 18334861601815303259", "17857418 61 18114461163417793248", "18222031 100 18413107277164245561", "19377110 9 12750940161853011701", "200 152 17822297846816147144", "20645477 70 17168151100631195160", "20775438 99 17474645722457907839", "20775530 9 17768810119798886359", "21054139 6 18334857208407014558", "22289505 5 13984661434853982158", "22393880 68 16443072715875893418", "23379529 103 18122623027552980191", "23559900 14 17749114404727703056", "25122255 55 17918275389679101719", "2748736 6 9078575685011638439", "2838139 119 12974700661421482863", "3004659 81 17312824840661453304", "312425 54 16845304808587682523", "314194 84 18336274508463876624", "392239 28 15267051584434736279", "46194498 28 15503521411326638165", "5104073 3 14333136234265313066", "59682541 52 16733805563582111527", "7495541 125 18130504150812013640", "76465 3 18341607148933814873", "7970288 3 18412822499584986119", "960060 61 17894629274877900014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46746, 10, -2 }, { 1407, 10, -2 }, { 236, 10, -2 }, { 198, 10, -2 }, { 371, 10, -2 }, { 44, 10, -2 }, { 4, 10, -2 }, { -853, 10, -2 }, { 534, 10, -2 }, { 163, 10, -2 }, { 59, 10, -2 }, { -74, 10, -2 }, { -79, 10, -2 }, { -22, 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 { 962016, 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 { 2672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 5, 9, 10, 2, 7, 6, 13, 4, 3, 8, 11 } } } } }, 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 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 -0.14", "15 0.14", "16 0.14", "17 -0.28", "18 0.14", "19 -0.15", "2 0.14", "20 0.28", "21 -0.29", "22 -0.14", "23 0.5", "36 0.15", "4 -0.14", "40 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.06", "6 0.14", "7 -0.28" } }, { 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 { 44, 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 { "5", "1 1 acceptor", "1 18 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings", "7 14 15 16 17 19 20 21 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }