PC-Compounds ::= { { id { id cid 60149 }, 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, 54, 55, 56, 57 }, element { cl, f, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 25, 31, 24, 11, 12, 14, 17, 18, 23, 16, 19, 24, 21, 24, 52, 9, 10, 13, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 17, 16, 41, 42, 18, 20, 43, 44, 45, 22, 21, 46, 47, 25, 48, 49, 50, 26, 51, 27, 28, 26, 53, 29, 54, 30, 55, 31, 56, 31, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 32285, 10, -4 }, { 69974, 10, -4 }, { -72205, 10, -4 }, { -30964, 10, -4 }, { 31439, 10, -4 }, { -66691, 10, -4 }, { -88323, 10, -4 }, { -34, 10, -2 }, { -11105, 10, -4 }, { -9109, 10, -4 }, { -262, 10, -2 }, { -24276, 10, -4 }, { 11549, 10, -4 }, { -45477, 10, -4 }, { 21328, 10, -4 }, { -52394, 10, -4 }, { 18017, 10, -4 }, { 33752, 10, -4 }, { -73976, 10, -4 }, { 20849, 10, -4 }, { -88604, 10, -4 }, { 4577, 10, -3 }, { 41207, 10, -4 }, { -75306, 10, -4 }, { 3279, 10, -3 }, { 45047, 10, -4 }, { 38068, 10, -4 }, { 5389, 10, -3 }, { 4782, 10, -3 }, { 63641, 10, -4 }, { 60606, 10, -4 }, { -537, 10, -3 }, { -8923, 10, -4 }, { -7791, 10, -4 }, { -4383, 10, -4 }, { -6786, 10, -4 }, { -30515, 10, -4 }, { -28675, 10, -4 }, { -26591, 10, -4 }, { -27854, 10, -4 }, { -48359, 10, -4 }, { -48937, 10, -4 }, { -49943, 10, -4 }, { -4978, 10, -3 }, { 1397, 10, -3 }, { -71888, 10, -4 }, { -70836, 10, -4 }, { 1132, 10, -3 }, { -9376, 10, -3 }, { -94048, 10, -4 }, { 55469, 10, -4 }, { -96567, 10, -4 }, { 54267, 10, -4 }, { 2831, 10, -3 }, { 56475, 10, -4 }, { 45483, 10, -4 }, { 7351, 10, -3 } }, y { { -55689, 10, -4 }, { 42057, 10, -4 }, { 24999, 10, -4 }, { 797, 10, -4 }, { 2697, 10, -4 }, { 5198, 10, -4 }, { 9276, 10, -4 }, { -893, 10, -3 }, { -2834, 10, -4 }, { -3606, 10, -4 }, { -4807, 10, -4 }, { -5554, 10, -4 }, { -6954, 10, -4 }, { -657, 10, -4 }, { -17188, 10, -4 }, { 6271, 10, -4 }, { 5151, 10, -4 }, { -10862, 10, -4 }, { -6464, 10, -4 }, { -31266, 10, -4 }, { -3095, 10, -4 }, { -17937, 10, -4 }, { 1268, 10, -3 }, { 14445, 10, -4 }, { -38473, 10, -4 }, { -31891, 10, -4 }, { 25043, 10, -4 }, { 10065, 10, -4 }, { 35005, 10, -4 }, { 20026, 10, -4 }, { 32497, 10, -4 }, { -1974, 10, -3 }, { 7898, 10, -4 }, { -7435, 10, -4 }, { -8749, 10, -4 }, { 7066, 10, -4 }, { 291, 10, -4 }, { -15472, 10, -4 }, { -16279, 10, -4 }, { -1075, 10, -4 }, { -11247, 10, -4 }, { 3876, 10, -4 }, { 2083, 10, -4 }, { 1692, 10, -3 }, { 15154, 10, -4 }, { -8187, 10, -4 }, { -15191, 10, -4 }, { -36455, 10, -4 }, { -10747, 10, -4 }, { -1407, 10, -4 }, { -13427, 10, -4 }, { 13977, 10, -4 }, { -37559, 10, -4 }, { 27301, 10, -4 }, { 1174, 10, -4 }, { 44699, 10, -4 }, { 1819, 10, -3 } }, z { { 1795, 10, -4 }, { 1866, 10, -4 }, { -707, 10, -3 }, { -4966, 10, -4 }, { -67, 10, -4 }, { 4518, 10, -4 }, { -647, 10, -4 }, { -247, 10, -3 }, { 9355, 10, -4 }, { -15714, 10, -4 }, { 7753, 10, -4 }, { -16402, 10, -4 }, { -1342, 10, -4 }, { -6078, 10, -4 }, { -26, 10, -3 }, { 557, 10, -3 }, { -12, 10, -2 }, { 531, 10, -4 }, { 9203, 10, -4 }, { 128, 10, -4 }, { 6732, 10, -4 }, { 1696, 10, -4 }, { 422, 10, -4 }, { -1704, 10, -4 }, { 1291, 10, -4 }, { 2063, 10, -4 }, { 588, 10, -3 }, { -4562, 10, -4 }, { 6365, 10, -4 }, { -4076, 10, -4 }, { 1387, 10, -4 }, { -2293, 10, -4 }, { 10197, 10, -4 }, { 18749, 10, -4 }, { -24175, 10, -4 }, { -16857, 10, -4 }, { 164, 10, -2 }, { 8563, 10, -4 }, { -16838, 10, -4 }, { -25752, 10, -4 }, { -643, 10, -3 }, { -15457, 10, -4 }, { 15353, 10, -4 }, { 5624, 10, -4 }, { -2054, 10, -4 }, { 19803, 10, -4 }, { 3394, 10, -4 }, { -465, 10, -4 }, { 868, 10, -4 }, { 1607, 10, -3 }, { 3296, 10, -4 }, { -425, 10, -3 }, { 3179, 10, -4 }, { 1008, 10, -3 }, { -10185, 10, -4 }, { 10669, 10, -4 }, { -8223, 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 "0000EAF500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 75595, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45765, 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 { "10 15 18186800314206011681", "10165383 225 18261117409387427372", "10411042 1 17906453230578974354", "10554248 39 17917138395881809581", "10595046 47 18342737417070297795", "10835480 77 18408323298467590369", "11181472 205 17986684679930066561", "11297750 10 17752195094769756094", "12730499 353 18407762543010562790", "13248334 5 18338798915049561730", "13533116 47 18337393742824432595", "13540713 4 17678443191319070645", "13878862 14 18267003021051247485", "13955234 65 18336823105169935802", "14347424 109 18335417916176354971", "14400156 413 18337662040947611029", "14461889 52 18041286568698313299", "14565420 104 18408601496110083954", "15131766 46 18271234045011560805", "15152005 77 12252995534979666760", "15183329 4 17346599677852038601", "15276724 80 18339925910009534441", "15419008 91 17749659720014659429", "15439362 3 18341051926306982692", "15475509 35 16588854673754786818", "1577012 14 18060132163859902645", "15890870 6 18339365287981284672", "16120349 18 18410852153388433373", "19315958 150 18335989722964478427", "19427546 62 18409450314881969522", "1979834 28 18040999566040618468", "20157964 124 18411703175003327178", "20505436 4 18059291071339544246", "20691028 202 17978508960374404948", "21049683 271 18116441350064812390", "21130935 74 18335426725914148955", "21344244 78 18128523874367113850", "21814621 53 18041570127166555761", "23522609 53 17703244935996232113", "23523787 8 15410343268746487780", "23845131 108 18336269063042087626", "24771293 8 18040715917984659085", "249057 25 17845375449569645881", "255183 451 17842003187347293398", "3178227 256 18335695019594108058", "397830 11 18260555554392255475", "4073 2 18334579087905562851", "4093350 32 18335137583391842026", "4144715 1 18260276222683288137", "44555599 121 18129386999685410481", "4516262 110 18339916108092078396", "5080951 261 16516521270134502643", "5385378 56 18409163333951773024", "5912855 24 18272079561322497671", "6697151 62 17685747173958998791", "9962374 69 18338507539239752019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60677, 10, -2 }, { 2359, 10, -2 }, { 513, 10, -2 }, { 96, 10, -2 }, { 5615, 10, -2 }, { 359, 10, -2 }, { -21, 10, -2 }, { -1743, 10, -2 }, { 274, 10, -2 }, { -1504, 10, -2 }, { 71, 10, -2 }, { 77, 10, -2 }, { 0, 10, 0 }, { 66, 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 { 1315523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3358, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 4, 70, 9, 21, 60, 56, 14, 23, 55, 11, 63, 8, 50, 15, 3, 72, 24, 58, 71, 12, 68, 42, 45, 51, 22, 29, 48, 26, 49, 62, 66, 35, 37, 52, 17, 13, 32, 2, 59, 20, 27, 7, 38, 34, 25, 39, 5, 67, 46, 28, 43, 53, 6, 41, 65, 57, 30, 10, 16, 31, 33, 61, 40, 69, 64, 36, 18, 54, 47, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "11 0.27", "12 0.27", "13 -0.18", "14 0.27", "16 0.3", "17 -0.3", "18 -0.15", "19 0.3", "2 -0.19", "20 -0.15", "21 0.3", "22 -0.15", "23 -0.02", "24 0.69", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.19", "4 -0.81", "45 0.15", "48 0.15", "5 0.33", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "7 -0.73", "8 0.18" } }, { 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 { 7, 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 { "9", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 7 donor", "5 5 13 15 17 18 rings", "5 6 7 19 21 24 rings", "6 15 18 20 22 25 26 rings", "6 23 27 28 29 30 31 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 31, 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 2 } } }