PC-Compounds ::= { { id { id cid 17378814 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { s, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 14, 21, 25, 28, 32, 28, 29, 64, 29, 21, 25, 57, 9, 10, 11, 33, 13, 16, 17, 12, 34, 35, 14, 36, 37, 15, 38, 39, 20, 40, 41, 15, 18, 42, 43, 44, 45, 46, 47, 21, 28, 22, 23, 25, 48, 49, 50, 51, 24, 29, 52, 26, 53, 54, 27, 55, 56, 27, 30, 31, 58, 59, 60, 61, 62, 63, 65, 66, 67 }, order { single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 33, parity any, type tetrahedral }, tetrahedral { center 19, above 22, top 23, bottom 25, below 48, parity any, type tetrahedral }, tetrahedral { center 22, above 19, top 24, bottom 29, below 52, parity any, type tetrahedral } }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -893, 10, -3 }, { 17779, 10, -4 }, { 4555, 10, -4 }, { -15319, 10, -4 }, { 50241, 10, -4 }, { 64768, 10, -4 }, { 11992, 10, -4 }, { -49582, 10, -4 }, { -61918, 10, -4 }, { -49004, 10, -4 }, { -36737, 10, -4 }, { -37245, 10, -4 }, { -6237, 10, -3 }, { -24585, 10, -4 }, { -24601, 10, -4 }, { -6104, 10, -3 }, { -74514, 10, -4 }, { -11374, 10, -4 }, { 3483, 10, -3 }, { -74081, 10, -4 }, { -1907, 10, -4 }, { 41113, 10, -4 }, { 42654, 10, -4 }, { 44399, 10, -4 }, { 20553, 10, -4 }, { 48633, 10, -4 }, { 49212, 10, -4 }, { -7904, 10, -4 }, { 53419, 10, -4 }, { 53907, 10, -4 }, { 54414, 10, -4 }, { 8642, 10, -4 }, { -50183, 10, -4 }, { -47634, 10, -4 }, { -58025, 10, -4 }, { -36346, 10, -4 }, { -35918, 10, -4 }, { -35933, 10, -4 }, { -39636, 10, -4 }, { -534, 10, -2 }, { -62394, 10, -4 }, { -70487, 10, -4 }, { -53337, 10, -4 }, { -59685, 10, -4 }, { -83658, 10, -4 }, { -74724, 10, -4 }, { -75415, 10, -4 }, { 34794, 10, -4 }, { -7441, 10, -3 }, { -83662, 10, -4 }, { -73072, 10, -4 }, { 34221, 10, -4 }, { 36246, 10, -4 }, { 50942, 10, -4 }, { 35337, 10, -4 }, { 51855, 10, -4 }, { 15912, 10, -4 }, { 59715, 10, -4 }, { 6059, 10, -3 }, { 45595, 10, -4 }, { 64213, 10, -4 }, { 55329, 10, -4 }, { 47568, 10, -4 }, { 58153, 10, -4 }, { 9026, 10, -4 }, { 1809, 10, -4 }, { 1866, 10, -3 } }, y { { -9431, 10, -4 }, { -16195, 10, -4 }, { 33084, 10, -4 }, { 3882, 10, -3 }, { 24208, 10, -4 }, { 6755, 10, -4 }, { 6661, 10, -4 }, { -3323, 10, -4 }, { -11089, 10, -4 }, { 10533, 10, -4 }, { -11439, 10, -4 }, { 18938, 10, -4 }, { -24634, 10, -4 }, { -2843, 10, -4 }, { 10967, 10, -4 }, { -13431, 10, -4 }, { -2717, 10, -4 }, { 16147, 10, -4 }, { 193, 10, -4 }, { -33826, 10, -4 }, { 6147, 10, -4 }, { 2547, 10, -4 }, { -9871, 10, -4 }, { -10441, 10, -4 }, { -4264, 10, -4 }, { -21576, 10, -4 }, { -21935, 10, -4 }, { 30119, 10, -4 }, { 11042, 10, -4 }, { -32377, 10, -4 }, { -3357, 10, -3 }, { 46801, 10, -4 }, { -1621, 10, -4 }, { 9608, 10, -4 }, { 16466, 10, -4 }, { -15464, 10, -4 }, { -19823, 10, -4 }, { 27665, 10, -4 }, { 22637, 10, -4 }, { -30541, 10, -4 }, { -22741, 10, -4 }, { -17689, 10, -4 }, { -20648, 10, -4 }, { -4329, 10, -4 }, { -8459, 10, -4 }, { 566, 10, -4 }, { 608, 10, -3 }, { 9606, 10, -4 }, { -36405, 10, -4 }, { -29406, 10, -4 }, { -43189, 10, -4 }, { 8167, 10, -4 }, { -13655, 10, -4 }, { -4587, 10, -4 }, { -13842, 10, -4 }, { -8427, 10, -4 }, { 16025, 10, -4 }, { -27921, 10, -4 }, { -39427, 10, -4 }, { -37991, 10, -4 }, { -31135, 10, -4 }, { -42809, 10, -4 }, { -35789, 10, -4 }, { 29927, 10, -4 }, { 50257, 10, -4 }, { 5298, 10, -3 }, { 4751, 10, -3 } }, z { { -1964, 10, -4 }, { -4228, 10, -4 }, { 1772, 10, -4 }, { -8113, 10, -4 }, { 6424, 10, -4 }, { 4427, 10, -4 }, { -4384, 10, -4 }, { -1966, 10, -4 }, { 259, 10, -3 }, { 4829, 10, -4 }, { 872, 10, -4 }, { -405, 10, -4 }, { -5033, 10, -4 }, { -767, 10, -4 }, { -1133, 10, -4 }, { 17808, 10, -4 }, { -419, 10, -4 }, { -2517, 10, -4 }, { -6299, 10, -4 }, { -1777, 10, -4 }, { -3081, 10, -4 }, { 7412, 10, -4 }, { -14789, 10, -4 }, { 14836, 10, -4 }, { -4837, 10, -4 }, { -7266, 10, -4 }, { 6224, 10, -4 }, { -3317, 10, -4 }, { 5902, 10, -4 }, { -16355, 10, -4 }, { 14265, 10, -4 }, { 1289, 10, -4 }, { -12821, 10, -4 }, { 15653, 10, -4 }, { 3146, 10, -4 }, { 11023, 10, -4 }, { -6135, 10, -4 }, { 6096, 10, -4 }, { -10454, 10, -4 }, { -2903, 10, -4 }, { -15845, 10, -4 }, { 21429, 10, -4 }, { 20651, 10, -4 }, { 23681, 10, -4 }, { 1383, 10, -4 }, { -10868, 10, -4 }, { 6026, 10, -4 }, { -11989, 10, -4 }, { 8843, 10, -4 }, { -4628, 10, -4 }, { -7376, 10, -4 }, { 13878, 10, -4 }, { -22866, 10, -4 }, { -19696, 10, -4 }, { 20033, 10, -4 }, { 22641, 10, -4 }, { -4962, 10, -4 }, { -24511, 10, -4 }, { -11366, 10, -4 }, { -20739, 10, -4 }, { 18494, 10, -4 }, { 8516, 10, -4 }, { 22529, 10, -4 }, { 546, 10, -3 }, { -9083, 10, -4 }, { 7187, 10, -4 }, { 5607, 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 "01092DFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 820106, 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 { 55938, 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 { "10622 236 17460584823700126338", "11763715 3 18190766153678834796", "11963148 33 18337101384311332234", "12166972 35 17749679518806097903", "12342043 65 17344360960313675846", "12422481 6 17703791388431591167", "12516196 113 18410576206018801821", "12522641 24 17345193514006708721", "12623949 98 17917161524222974982", "13533116 47 18260264127675970810", "13560911 43 18410289173982249250", "13782708 43 18059572451716372807", "13835254 42 18412829062458590080", "14068700 675 18188778240770934836", "14211702 104 18334300885467136779", "14347332 77 18189616042634869934", "14394314 77 18408603652436841657", "14955137 171 18413675712323517549", "15183329 4 13984661425958222255", "15392192 104 17131838711328037135", "15890870 6 18119815953272720852", "15927050 60 17764593513610852805", "17349148 13 17749682774554922398", "17492 89 18264483993337070770", "18608769 82 18269559347479870542", "19315092 285 17024563661321280680", "20028762 73 18410292475932183482", "20691028 202 9799690407230814787", "21130935 74 18201725059203502619", "21792934 111 18339633452405367585", "23522609 53 18047226035548096437", "23559900 14 18269552733403885604", "23569914 152 12109161706094888522", "23845131 108 17261886446748342673", "24771293 8 18271809085165915105", "24771750 20 17756436219675901469", "2748736 6 9727633865475659595", "3004659 81 18040442074595114558", "3383291 50 18041849527532527995", "3886686 26 17110422110140844130", "4058900 60 10447663413126739445", "5104073 3 18342455890047707960", "59682541 52 13912313581961453315", "6004065 56 18338796840231775971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62807, 10, -2 }, { 1946, 10, -2 }, { 463, 10, -2 }, { 116, 10, -2 }, { 1291, 10, -2 }, { 32, 10, -1 }, { -14, 10, -2 }, { -1755, 10, -2 }, { -276, 10, -2 }, { -129, 10, -2 }, { 27, 10, -2 }, { -116, 10, -2 }, { -73, 10, -2 }, { 7, 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 { 1308984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3605, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 23, 66, 94, 32, 92, 55, 44, 95, 57, 37, 96, 83, 97, 51, 86, 72, 91, 77, 53, 75, 63, 29, 56, 87, 40, 60, 93, 88, 18, 98, 84, 73, 31, 34, 82, 67, 4, 85, 78, 54, 17, 79, 58, 6, 24, 25, 62, 74, 38, 59, 46, 28, 47, 49, 52, 61, 70, 39, 43, 5, 35, 30, 65, 10, 22, 41, 7, 15, 26, 68, 33, 14, 76, 11, 36, 9, 19, 2, 71, 3, 42, 50, 45, 21, 8, 20, 13, 27, 64, 69, 16, 80, 48, 12, 89, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "11 0.18", "12 0.18", "14 -0.14", "15 -0.18", "18 -0.09", "19 0.06", "2 -0.57", "21 0.1", "22 0.06", "23 0.14", "24 0.14", "25 0.57", "26 -0.28", "27 -0.28", "28 0.81", "29 0.66", "3 -0.43", "30 0.14", "31 0.14", "32 0.28", "4 -0.57", "5 -0.65", "57 0.37", "6 -0.57", "64 0.5", "7 -0.49" } }, { 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 { 96, 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 { "11", "1 2 acceptor", "1 20 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 5 6 29 anion", "3 9 16 17 hydrophobe", "5 1 14 15 18 21 rings", "6 19 22 23 24 26 27 rings", "6 8 10 11 12 14 15 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }