PC-Compounds ::= { { id { id cid 56588696 }, 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 }, element { br, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 12, 18, 5, 8, 10, 9, 13, 6, 22, 23, 7, 24, 25, 9, 26, 27, 9, 11, 12, 28, 29, 14, 30, 31, 32, 14, 15, 33, 16, 17, 19, 34, 20, 35, 36, 37, 38, 21, 39, 21, 40 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { -71941, 10, -4 }, { 50641, 10, -4 }, { 29978, 10, -4 }, { -5535, 10, -4 }, { 35705, 10, -4 }, { 28593, 10, -4 }, { 13773, 10, -4 }, { 16221, 10, -4 }, { 7946, 10, -4 }, { 38373, 10, -4 }, { 9666, 10, -4 }, { 42909, 10, -4 }, { -11212, 10, -4 }, { -4122, 10, -4 }, { -25525, 10, -4 }, { -33776, 10, -4 }, { -31112, 10, -4 }, { 55173, 10, -4 }, { -47611, 10, -4 }, { -44946, 10, -4 }, { -53196, 10, -4 }, { 34932, 10, -4 }, { 46363, 10, -4 }, { 2993, 10, -3 }, { 32945, 10, -4 }, { 12297, 10, -4 }, { 8441, 10, -4 }, { 47285, 10, -4 }, { 33472, 10, -4 }, { 15078, 10, -4 }, { 49063, 10, -4 }, { 34344, 10, -4 }, { -8921, 10, -4 }, { -29629, 10, -4 }, { -2484, 10, -3 }, { 61058, 10, -4 }, { 61542, 10, -4 }, { 46684, 10, -4 }, { -53901, 10, -4 }, { -49139, 10, -4 } }, y { { -3283, 10, -4 }, { -958, 10, -3 }, { 2831, 10, -4 }, { 10783, 10, -4 }, { 16246, 10, -4 }, { 24335, 10, -4 }, { 25316, 10, -4 }, { 1207, 10, -4 }, { 1174, 10, -3 }, { -7784, 10, -4 }, { -10931, 10, -4 }, { -16981, 10, -4 }, { -1129, 10, -4 }, { -12199, 10, -4 }, { -1637, 10, -4 }, { -4795, 10, -4 }, { 1027, 10, -4 }, { -178, 10, -2 }, { -5285, 10, -4 }, { 538, 10, -4 }, { -2618, 10, -4 }, { 21297, 10, -4 }, { 15663, 10, -4 }, { 19478, 10, -4 }, { 34362, 10, -4 }, { 31679, 10, -4 }, { 29943, 10, -4 }, { -3314, 10, -4 }, { -13351, 10, -4 }, { -19798, 10, -4 }, { -25017, 10, -4 }, { -21503, 10, -4 }, { -21721, 10, -4 }, { -6852, 10, -4 }, { 3471, 10, -4 }, { -11625, 10, -4 }, { -2585, 10, -3 }, { -21975, 10, -4 }, { -7749, 10, -4 }, { 2634, 10, -4 } }, z { { 5214, 10, -4 }, { 8617, 10, -4 }, { -6595, 10, -4 }, { 424, 10, -4 }, { -5557, 10, -4 }, { 5207, 10, -4 }, { 1902, 10, -4 }, { -5332, 10, -4 }, { -1039, 10, -4 }, { -11954, 10, -4 }, { -7921, 10, -4 }, { -746, 10, -4 }, { -2271, 10, -4 }, { -6427, 10, -4 }, { -506, 10, -4 }, { -11302, 10, -4 }, { 11995, 10, -4 }, { 19285, 10, -4 }, { -9597, 10, -4 }, { 137, 10, -2 }, { 2904, 10, -4 }, { -15267, 10, -4 }, { -3055, 10, -4 }, { 14961, 10, -4 }, { 593, 10, -3 }, { -6906, 10, -4 }, { 10285, 10, -4 }, { -16556, 10, -4 }, { -20015, 10, -4 }, { -11097, 10, -4 }, { -4956, 10, -4 }, { 4378, 10, -4 }, { -8457, 10, -4 }, { -21143, 10, -4 }, { 20538, 10, -4 }, { 26124, 10, -4 }, { 15492, 10, -4 }, { 24785, 10, -4 }, { -18113, 10, -4 }, { 23507, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F799800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 641975, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10688039 33 18187647989857123069", "11405975 8 18340207496232901531", "11796584 16 17095522864153406978", "12236239 1 17703516558380839629", "12403259 415 18040994055787358117", "12553582 1 18341616980177363214", "12616971 3 18202280329754600103", "12633257 1 18413108368254841558", "12644460 14 18410578431170888752", "13140716 1 18270116941297590174", "13167372 99 18131082502608043801", "13533116 47 18260829301873455019", "13540713 5 17984970746906678958", "13782708 43 17894634777417354443", "13862211 1 18411700963132489255", "13955234 65 17895479241044337844", "14251764 18 18343021120338411140", "14739800 52 16844154839604986240", "15420108 30 17414979530138771556", "15475509 35 17603856793926332754", "15788980 27 18333729117829123599", "15961568 22 13542463181036796250", "17349148 13 18060143149800819295", "17980427 23 16844707842419215932", "1813 80 18341906138528618212", "18222031 100 18201727215202524422", "19784866 240 17023465219171983050", "200 152 17917997196325962621", "20028762 73 18060701693134425511", "20369508 70 18408603669511059716", "20612939 158 18271252706654647693", "20645477 70 18411141341868074958", "21033648 29 17895182334070603125", "21065201 7 16732980955498649433", "21267235 1 18272101469332807278", "21344244 78 17989483017767370616", "21792934 111 17561366167751261721", "23503953 91 17917991693671224174", "23557571 272 14763806168926731601", "23558518 356 17689713490704979742", "23559900 14 16660365900137874871", "25147074 1 18057876034318327862", "3004659 81 18272098205220913804", "3411729 13 17845083155818905520", "345986 75 18267291050648666514", "34797466 226 15791740731984668847", "4072396 5 18272650134277723374", "4073 2 18117845623374848443", "4340502 62 17385723643068286360", "465052 167 18333456442940111650", "474 4 18199475535653503225", "4990 188 14418137305508676358", "5104073 3 18200034074733508403", "67856867 119 17703501216030074049", "8863177 126 17968672630082146995", "9841814 1 18411421713750359688", "9971528 1 17703797985701577118", "9981440 41 17123651931987988937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42228, 10, -2 }, { 1436, 10, -2 }, { 198, 10, -2 }, { 129, 10, -2 }, { 1276, 10, -2 }, { 105, 10, -2 }, { -37, 10, -2 }, { -513, 10, -2 }, { -445, 10, -2 }, { -358, 10, -2 }, { -3, 10, -1 }, { -53, 10, -2 }, { -46, 10, -2 }, { -108, 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 { 888559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2439, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 3, 6, 4, 5, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.11", "10 0.37", "11 -0.15", "12 0.28", "13 0.31", "14 -0.15", "16 -0.15", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.11", "3 -0.84", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.62", "40 0.15", "5 0.37", "7 0.14", "8 0.1", "9 0.17" } }, { 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 { 48, 10, -1 } }, { 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 1 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "6 15 16 17 19 20 21 rings", "6 3 5 6 7 8 9 rings", "6 4 8 9 11 13 14 rings" } } }, count { heavy-atom 21, 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 } } }