PC-Compounds ::= { { id { id cid 57328656 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 18, 12, 21, 13, 22, 8, 14, 10, 14, 10, 27, 28, 8, 9, 10, 11, 12, 23, 13, 24, 13, 15, 16, 17, 18, 25, 19, 26, 20, 20, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 52635, 10, -4 }, { -49039, 10, -4 }, { -39412, 10, -4 }, { 5347, 10, -4 }, { 991, 10, -3 }, { -7674, 10, -4 }, { -12864, 10, -4 }, { -7863, 10, -4 }, { -26697, 10, -4 }, { -3379, 10, -4 }, { -17052, 10, -4 }, { -35655, 10, -4 }, { -30824, 10, -4 }, { 13514, 10, -4 }, { 27644, 10, -4 }, { 32702, 10, -4 }, { 36276, 10, -4 }, { 4639, 10, -3 }, { 49963, 10, -4 }, { 55021, 10, -4 }, { -55815, 10, -4 }, { -43125, 10, -4 }, { -30748, 10, -4 }, { -13451, 10, -4 }, { 26128, 10, -4 }, { 32639, 10, -4 }, { -16102, 10, -4 }, { -296, 10, -4 }, { 56683, 10, -4 }, { 65709, 10, -4 }, { -51793, 10, -4 }, { -54934, 10, -4 }, { -66397, 10, -4 }, { -5003, 10, -3 }, { -48186, 10, -4 }, { -3432, 10, -3 } }, y { { -28025, 10, -4 }, { 3903, 10, -4 }, { -21454, 10, -4 }, { -5352, 10, -4 }, { 17765, 10, -4 }, { 32891, 10, -4 }, { 974, 10, -3 }, { -303, 10, -3 }, { 12051, 10, -4 }, { 19742, 10, -4 }, { -133, 10, -2 }, { 1606, 10, -4 }, { -11082, 10, -4 }, { 517, 10, -3 }, { 2611, 10, -4 }, { -9996, 10, -4 }, { 12735, 10, -4 }, { -1248, 10, -3 }, { 10252, 10, -4 }, { -2355, 10, -4 }, { 778, 10, -3 }, { -29175, 10, -4 }, { 21838, 10, -4 }, { -233, 10, -2 }, { -17979, 10, -4 }, { 22635, 10, -4 }, { 36368, 10, -4 }, { 39661, 10, -4 }, { 18127, 10, -4 }, { -4146, 10, -4 }, { 17229, 10, -4 }, { -15, 10, -4 }, { 9179, 10, -4 }, { -37, 10, -1 }, { -22912, 10, -4 }, { -3391, 10, -3 } }, z { { 5171, 10, -4 }, { 1822, 10, -4 }, { -4206, 10, -4 }, { -1979, 10, -4 }, { 3068, 10, -4 }, { 7014, 10, -4 }, { 1986, 10, -4 }, { -1041, 10, -4 }, { 2941, 10, -4 }, { 3932, 10, -4 }, { -3057, 10, -4 }, { 878, 10, -4 }, { -2123, 10, -4 }, { 125, 10, -4 }, { -912, 10, -4 }, { 2261, 10, -4 }, { -5107, 10, -4 }, { 1238, 10, -4 }, { -6127, 10, -4 }, { -2958, 10, -4 }, { -10122, 10, -4 }, { 7196, 10, -4 }, { 5366, 10, -4 }, { -5428, 10, -4 }, { 565, 10, -3 }, { -7752, 10, -4 }, { 2619, 10, -4 }, { 8588, 10, -4 }, { -9415, 10, -4 }, { -3804, 10, -4 }, { -13912, 10, -4 }, { -17754, 10, -4 }, { -7755, 10, -4 }, { 3934, 10, -4 }, { 14611, 10, -4 }, { 11653, 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 "036AC41000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946492, 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 { 40772, 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 { "10595046 47 18335987553557295604", "10616163 171 18341898454985443878", "10906281 52 18129958780054356557", "11045515 52 18114181934298424948", "11796584 16 18333728009575009066", "12107183 9 17761494686691665912", "12236239 1 18186803569168469876", "12553582 1 18199741608661238862", "12760667 363 18270675364133773102", "12788726 201 18338797801850679312", "12916748 109 8934998196016126736", "13140716 1 18343587356216497617", "13167823 11 18409166610727230054", "13533116 47 18338232670618198050", "13540713 4 18122893494681069841", "13862211 1 18271519823729377743", "14790565 3 18124040035837292481", "15042514 8 18340211791147248809", "15099037 51 18412541003507348669", "15196674 1 18410575119139063238", "17492 89 18339364068104889070", "17804303 29 18202284744532788529", "17857418 61 18411132507558300634", "18222031 100 17418091035664045476", "200 152 18408604781617458400", "20281475 54 18411136948258903712", "21033648 29 14979958021453749202", "21267235 1 18411709767889013030", "221490 88 18193560197307776033", "22950370 63 18410860992056764106", "23402539 116 18131063831815073597", "23557571 272 17845663542711696588", "23559900 14 18340480153441378064", "3004659 81 18260828181488383582", "314194 84 18267868474078112571", "335352 9 18413107260870554573", "4073 2 17968100871314117234", "4214541 1 18409449189061753222", "4921388 177 16371014069565859187", "5104073 3 18343022211365775538", "5283173 99 18261667061252298621", "559249 180 18119524345533358178", "59755656 215 18339361838346690038", "633830 44 16732704964715303197", "67856867 119 18335980956915127944", "70251023 43 17907568483113891819", "7164475 11 18336547127904052492", "7970288 3 18269270329945008670", "9709674 26 18408895018686675282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42794, 10, -2 }, { 1282, 10, -2 }, { 285, 10, -2 }, { 77, 10, -2 }, { 376, 10, -2 }, { 68, 10, -2 }, { 3, 10, -2 }, { 566, 10, -2 }, { 151, 10, -2 }, { -55, 10, -2 }, { -71, 10, -2 }, { -21, 10, -2 }, { -5, 10, -2 }, { -42, 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 { 93365, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2358, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 7, 3, 9, 6, 10, 8, 4, 11, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.41", "11 -0.15", "12 0.08", "13 0.08", "14 0.62", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.36", "30 0.15", "4 -0.62", "5 -0.62", "6 -0.9", "8 0.31", "9 -0.15" } }, { 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 { 3, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 4 5 14 cation", "3 5 6 10 cation", "6 15 16 17 18 19 20 rings", "6 4 5 7 8 10 14 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 22, 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 3 } } }