PC-Compounds ::= { { id { id cid 44434259 }, 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 }, element { o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 6, 6, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 9, 6, 9, 29, 5, 7, 5, 9, 27, 28, 8, 7, 10, 11, 14, 15, 12, 30, 13, 31, 13, 19, 32, 16, 33, 17, 34, 18, 35, 18, 36, 37, 21, 21, 22, 23, 24, 38, 25, 39, 26, 40, 26, 41, 42 }, order { double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, triple, single, double, single, single, single, double, single, double, 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, 42 }, conformers { { x { { -28998, 10, -4 }, { -11212, 10, -4 }, { -2478, 10, -3 }, { -30881, 10, -4 }, { -34004, 10, -4 }, { -4611, 10, -4 }, { -11028, 10, -4 }, { -48241, 10, -4 }, { -23863, 10, -4 }, { 9441, 10, -4 }, { -3016, 10, -4 }, { 1715, 10, -3 }, { 1091, 10, -3 }, { -57792, 10, -4 }, { -5204, 10, -3 }, { -71143, 10, -4 }, { -6539, 10, -3 }, { -74942, 10, -4 }, { 31411, 10, -4 }, { 5768, 10, -3 }, { 43403, 10, -4 }, { 64951, 10, -4 }, { 64333, 10, -4 }, { 78876, 10, -4 }, { 78257, 10, -4 }, { 85528, 10, -4 }, { -24465, 10, -4 }, { -39793, 10, -4 }, { -5713, 10, -4 }, { 14405, 10, -4 }, { -7706, 10, -4 }, { 167, 10, -2 }, { -55159, 10, -4 }, { -4479, 10, -3 }, { -78572, 10, -4 }, { -68354, 10, -4 }, { -85334, 10, -4 }, { 59911, 10, -4 }, { 58805, 10, -4 }, { 8454, 10, -3 }, { 83438, 10, -4 }, { 9637, 10, -3 } }, y { { -33636, 10, -4 }, { -19344, 10, -4 }, { 8022, 10, -4 }, { -12713, 10, -4 }, { 12, 10, -4 }, { -6935, 10, -4 }, { 5514, 10, -4 }, { 3577, 10, -4 }, { -2273, 10, -3 }, { -749, 10, -3 }, { 16965, 10, -4 }, { 3992, 10, -4 }, { 16231, 10, -4 }, { -6481, 10, -4 }, { 16975, 10, -4 }, { -3142, 10, -4 }, { 20315, 10, -4 }, { 10256, 10, -4 }, { 3163, 10, -4 }, { 1639, 10, -4 }, { 2467, 10, -4 }, { 3165, 10, -4 }, { -697, 10, -4 }, { 2357, 10, -4 }, { -1505, 10, -4 }, { 25, 10, -4 }, { -10342, 10, -4 }, { -17331, 10, -4 }, { -26914, 10, -4 }, { -17089, 10, -4 }, { 26734, 10, -4 }, { 25339, 10, -4 }, { -17011, 10, -4 }, { 24984, 10, -4 }, { -10971, 10, -4 }, { 30746, 10, -4 }, { 12856, 10, -4 }, { 4989, 10, -4 }, { -191, 10, -3 }, { 3546, 10, -4 }, { -3324, 10, -4 }, { -603, 10, -4 } }, z { { 76, 10, -3 }, { 2454, 10, -4 }, { 1131, 10, -4 }, { -10507, 10, -4 }, { -3139, 10, -4 }, { 1034, 10, -4 }, { -485, 10, -4 }, { -701, 10, -4 }, { -1778, 10, -4 }, { 1462, 10, -4 }, { -2163, 10, -4 }, { -235, 10, -4 }, { -2173, 10, -4 }, { 772, 10, -4 }, { 103, 10, -4 }, { 3051, 10, -4 }, { 2381, 10, -4 }, { 3856, 10, -4 }, { -2, 10, -4 }, { 433, 10, -4 }, { 196, 10, -4 }, { -11373, 10, -4 }, { 1247, 10, -3 }, { -11142, 10, -4 }, { 12701, 10, -4 }, { 895, 10, -4 }, { -1909, 10, -3 }, { -14837, 10, -4 }, { 6444, 10, -4 }, { 2873, 10, -4 }, { -3227, 10, -4 }, { -3477, 10, -4 }, { 512, 10, -4 }, { -1088, 10, -4 }, { 4269, 10, -4 }, { 2994, 10, -4 }, { 5643, 10, -4 }, { -20834, 10, -4 }, { 21755, 10, -4 }, { -20332, 10, -4 }, { 22071, 10, -4 }, { 1075, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A6035300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 834553, 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 { 35535, 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 { "10050765 1 18122064466385858536", "10165383 225 18410855435418895013", "10299344 5 17967533471763715536", "10411042 1 17979073018867108655", "10674148 151 18408601470846494424", "10951579 204 17914639184472880268", "11135926 11 18262224561045188998", "11315181 36 17131836490280746875", "11524674 6 17561080328170341750", "12082328 90 14346064301022517478", "12144603 126 18041005068558583716", "12236239 1 17748826319806386140", "12838862 33 18339063926856918485", "13914758 101 15051741867171674770", "14251764 18 18259983773231523810", "14251764 46 18413388727030470477", "14294032 229 18189341165145281436", "14856354 85 16153433856950140187", "15021287 119 17312825991697124525", "15183329 4 18113889486143872854", "15419008 47 17489581243121735120", "15461852 350 17418085551544528029", "15849732 13 17821731636834615149", "15927050 60 18411135836195917639", "16087824 20 18337391531576216877", "18681886 176 18411976988491975273", "21033648 29 17631714080926148242", "21267235 1 18337676412170907311", "21304253 13 18413669123316996232", "21360443 120 18114183012672696322", "21756936 100 18342734118678040935", "21781055 127 17844836757386446137", "220451 1 17967526883695457210", "22224240 67 16702299057761090060", "22311459 1 18408885127081385580", "23035841 295 18335137605230499612", "23559900 14 18199742699820419416", "249057 3 18341611537868522244", "3004659 81 18334577971503858780", "3009799 131 16988842782848861888", "335352 9 18410572907452452269", "3633792 109 14907910335773543116", "4017518 198 17846502529992018158", "4073 2 18262800791385207506", "4093350 32 17346319246278263062", "4339292 15 16558174030653884855", "559249 180 18410854395140179591", "59755656 215 18271811194453332238", "59755656 520 17022620905124985259", "6371380 46 18342171189286644745", "6669772 16 18059580135782345687", "7226269 152 18060137626852958033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51924, 10, -2 }, { 2519, 10, -2 }, { 196, 10, -2 }, { 9, 10, -1 }, { 2781, 10, -2 }, { 113, 10, -2 }, { 0, 10, 0 }, { -497, 10, -2 }, { -226, 10, -2 }, { -376, 10, -2 }, { 3, 10, -2 }, { 139, 10, -2 }, { 2, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1147339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.07", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.07", "2 -0.55", "20 0.07", "21 -0.07", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "29 0.37", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.12", "40 0.15", "41 0.15", "42 0.15", "5 0.3", "6 0.12", "7 0.18", "8 0.09", "9 0.57" } }, { 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 { 14, 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 acceptor", "1 2 donor", "1 3 acceptor", "6 20 22 23 24 25 26 rings", "6 6 7 10 11 12 13 rings", "6 8 14 15 16 17 18 rings", "7 2 3 4 5 6 7 9 rings" } } }, count { heavy-atom 26, 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 5 } } }