PC-Compounds ::= { { id { id cid 57345498 }, 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 }, element { s, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 2, 3, 10, 22, 6, 9, 12, 13, 23, 24, 8, 8, 12, 14, 15, 16, 17, 12, 18, 19, 20, 21, 16, 25, 17, 26, 27, 28, 20, 29, 21, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { -42849, 10, -4 }, { -561, 10, -2 }, { -39685, 10, -4 }, { -2234, 10, -4 }, { 39894, 10, -4 }, { -5762, 10, -4 }, { 16435, 10, -4 }, { 5696, 10, -4 }, { -11761, 10, -4 }, { -30877, 10, -4 }, { 18611, 10, -4 }, { 113, 10, -2 }, { 32753, 10, -4 }, { -24366, 10, -4 }, { -8714, 10, -4 }, { -33924, 10, -4 }, { -18271, 10, -4 }, { 16569, 10, -4 }, { 27725, 10, -4 }, { 2364, 10, -3 }, { 34796, 10, -4 }, { -40157, 10, -4 }, { 37903, 10, -4 }, { 49378, 10, -4 }, { -26993, 10, -4 }, { 453, 10, -4 }, { -4365, 10, -3 }, { -15737, 10, -4 }, { 9627, 10, -4 }, { 29416, 10, -4 }, { 21715, 10, -4 }, { 41765, 10, -4 }, { -47365, 10, -4 }, { -29993, 10, -4 }, { -41691, 10, -4 }, { 40599, 10, -4 }, { 27528, 10, -4 }, { 44163, 10, -4 }, { 44451, 10, -4 }, { 57504, 10, -4 }, { 54074, 10, -4 } }, y { { 18995, 10, -4 }, { 13042, 10, -4 }, { 27591, 10, -4 }, { -24102, 10, -4 }, { 25616, 10, -4 }, { -37033, 10, -4 }, { -35105, 10, -4 }, { -43715, 10, -4 }, { -13991, 10, -4 }, { 6302, 10, -4 }, { -10591, 10, -4 }, { -23025, 10, -4 }, { 13456, 10, -4 }, { -16007, 10, -4 }, { -1827, 10, -4 }, { -5861, 10, -4 }, { 832, 10, -3 }, { -137, 10, -3 }, { -7787, 10, -4 }, { 10652, 10, -4 }, { 4235, 10, -4 }, { 28348, 10, -4 }, { 35231, 10, -4 }, { 28626, 10, -4 }, { -25338, 10, -4 }, { 23, 10, -4 }, { -7611, 10, -4 }, { 17657, 10, -4 }, { -3418, 10, -4 }, { -14866, 10, -4 }, { 17481, 10, -4 }, { 5948, 10, -4 }, { 3655, 10, -3 }, { 3233, 10, -3 }, { 21829, 10, -4 }, { 30971, 10, -4 }, { 38746, 10, -4 }, { 44124, 10, -4 }, { 28965, 10, -4 }, { 2128, 10, -3 }, { 38419, 10, -4 } }, z { { 2034, 10, -4 }, { 961, 10, -4 }, { 13354, 10, -4 }, { -52, 10, -4 }, { -856, 10, -4 }, { -109, 10, -4 }, { -884, 10, -4 }, { -62, 10, -3 }, { 436, 10, -4 }, { 1414, 10, -4 }, { -61, 10, -3 }, { -525, 10, -4 }, { -779, 10, -4 }, { -5186, 10, -4 }, { 6546, 10, -4 }, { -4696, 10, -4 }, { 7035, 10, -4 }, { -10876, 10, -4 }, { 9572, 10, -4 }, { -1096, 10, -3 }, { 9487, 10, -4 }, { -12852, 10, -4 }, { -11518, 10, -4 }, { 9685, 10, -4 }, { -1011, 10, -3 }, { 12007, 10, -4 }, { -921, 10, -3 }, { 11979, 10, -4 }, { -18995, 10, -4 }, { 17652, 10, -4 }, { -19176, 10, -4 }, { 17631, 10, -4 }, { -13052, 10, -4 }, { -12752, 10, -4 }, { -21473, 10, -4 }, { -21246, 10, -4 }, { -11792, 10, -4 }, { -10172, 10, -4 }, { 19466, 10, -4 }, { 9914, 10, -4 }, { 8231, 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 "036B05DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808505, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35539, 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 { "10411042 1 17402051098124743427", "10498660 4 18272939357391598120", "10670039 82 18191036792579723372", "10937287 8 18411422838230100424", "11135609 201 18129670814938970441", "11370993 70 18410569604321959948", "11477941 20 16830389156057751908", "11640471 11 17970345026127849390", "12107183 9 18335687374562533288", "12173636 292 18267581488715967974", "12403260 363 18339063973875030130", "12769317 202 18341884152364676553", "12788726 201 18052808445071295479", "13134695 92 17688029713022121103", "13140716 1 18335702715162555146", "13583140 156 17534065169089076715", "13590594 115 17473834922050613963", "138480 1 17906172849937072686", "13955234 65 18193284000988635163", "13965767 371 18114174220747514564", "14251764 75 18341346542982539721", "14468879 13 18260556627701575961", "14739800 52 17910373315880588760", "14767858 380 18125984200170528759", "14790565 3 18339931527541564033", "14848178 96 18413105030975717953", "15081414 286 17980484455813193310", "15163728 17 18339940297653629972", "17134986 127 18410863135562118294", "17980427 23 18054198004609827034", "20510252 161 17981052121767468618", "20567600 299 17761768468939610613", "20715895 44 18192417581452222285", "21133410 127 18041002786845182748", "21860390 5 17840021836753497063", "21864079 5 18410577318051354092", "22149856 69 18272378526059204123", "22950370 63 9150900515465288048", "23558518 356 18335696195640180842", "23559900 14 18122622752342432715", "245318 6 17823713038298015541", "283562 15 18268427022349419035", "394222 165 18260821601150340994", "469060 322 17615709747827077258", "474 4 18337953394195121163", "5048184 11 18411422842498804392", "57124632 79 18338790113753678424", "6034566 193 18192169284913224545", "6328613 192 18263086660498882604", "633830 44 18272652324694980101", "6443956 14 17905045854966641422", "7064713 232 18264763427956844124", "7364860 26 18125439709206037379", "7808743 9 18193841680927636400", "7970288 3 8538965626694169160", "84936 182 18271805687761757929", "9981440 41 18337388352371379970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46111, 10, -2 }, { 957, 10, -2 }, { 502, 10, -2 }, { 108, 10, -2 }, { 293, 10, -2 }, { 27, 10, -1 }, { -4, 10, -2 }, { -1245, 10, -2 }, { 78, 10, -2 }, { -15, 10, -1 }, { -54, 10, -2 }, { -23, 10, -2 }, { -7, 10, -1 }, { -45, 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 { 985398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 258, 10, 0 } } } } }, 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, 3, 5, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.2", "10 -0.01", "11 0.05", "12 0.13", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.11", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "4 0.59", "5 -0.84", "6 -0.42", "7 -0.34", "9 -0.02" } }, { 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 { 4, 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 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 7 12 cation", "5 4 6 7 8 12 rings", "6 11 13 18 19 20 21 rings", "6 9 10 14 15 16 17 rings" } } }, count { heavy-atom 24, 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 1 } } }