PC-Compounds ::= { { id { id cid 24791520 }, 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 }, element { o, o, n, 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, 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, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 15, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 21, 19, 11, 12, 13, 5, 8, 14, 23, 14, 19, 44, 16, 24, 50, 9, 10, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 16, 39, 40, 20, 17, 18, 19, 41, 22, 21, 42, 43, 45, 46, 23, 47, 48, 49, 25, 51, 52, 25, 26, 27, 28, 53, 29, 54, 29, 55, 56 }, order { single, single, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 17, top 18, bottom 19, below 41, 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 }, conformers { { x { { 7969, 10, -3 }, { 62022, 10, -4 }, { -17041, 10, -4 }, { 18917, 10, -4 }, { 14433, 10, -4 }, { 39149, 10, -4 }, { -47807, 10, -4 }, { 8884, 10, -4 }, { -4068, 10, -4 }, { 5565, 10, -4 }, { -14131, 10, -4 }, { -4843, 10, -4 }, { -2708, 10, -3 }, { 32518, 10, -4 }, { 56386, 10, -4 }, { -4091, 10, -3 }, { 58385, 10, -4 }, { 69855, 10, -4 }, { 53111, 10, -4 }, { 3726, 10, -3 }, { 73012, 10, -4 }, { -4888, 10, -3 }, { 25683, 10, -4 }, { -60172, 10, -4 }, { -61104, 10, -4 }, { -70496, 10, -4 }, { -72909, 10, -4 }, { -82111, 10, -4 }, { -8332, 10, -3 }, { 13744, 10, -4 }, { -8706, 10, -4 }, { -1833, 10, -4 }, { 14664, 10, -4 }, { 1814, 10, -4 }, { -10215, 10, -4 }, { -23226, 10, -4 }, { -7214, 10, -4 }, { -53, 10, -3 }, { -27307, 10, -4 }, { -24679, 10, -4 }, { 48469, 10, -4 }, { 51859, 10, -4 }, { 56775, 10, -4 }, { 33232, 10, -4 }, { 72766, 10, -4 }, { 70022, 10, -4 }, { 47548, 10, -4 }, { 77556, 10, -4 }, { 74408, 10, -4 }, { -44347, 10, -4 }, { -46216, 10, -4 }, { 24978, 10, -4 }, { -69563, 10, -4 }, { -73985, 10, -4 }, { -90322, 10, -4 }, { -9245, 10, -3 } }, y { { -16683, 10, -4 }, { 9444, 10, -4 }, { -7643, 10, -4 }, { 16335, 10, -4 }, { 28823, 10, -4 }, { 3534, 10, -4 }, { -7343, 10, -4 }, { 5109, 10, -4 }, { 9881, 10, -4 }, { -1917, 10, -4 }, { -1577, 10, -4 }, { -12953, 10, -4 }, { -18193, 10, -4 }, { 15334, 10, -4 }, { -133, 10, -2 }, { -126, 10, -2 }, { -20604, 10, -4 }, { -14803, 10, -4 }, { 1125, 10, -4 }, { 28052, 10, -4 }, { -1812, 10, -3 }, { -11577, 10, -4 }, { 35934, 10, -4 }, { -2904, 10, -4 }, { -5455, 10, -4 }, { 3115, 10, -4 }, { -183, 10, -3 }, { 662, 10, -3 }, { 4194, 10, -4 }, { -1963, 10, -4 }, { 17965, 10, -4 }, { 14002, 10, -4 }, { -6231, 10, -4 }, { 5406, 10, -4 }, { -9058, 10, -4 }, { 2603, 10, -4 }, { -17197, 10, -4 }, { -2101, 10, -3 }, { -24405, 10, -4 }, { -25012, 10, -4 }, { -17767, 10, -4 }, { -17349, 10, -4 }, { -31341, 10, -4 }, { -4646, 10, -4 }, { -633, 10, -3 }, { -23816, 10, -4 }, { 31305, 10, -4 }, { -26303, 10, -4 }, { -8838, 10, -4 }, { -6778, 10, -4 }, { -14866, 10, -4 }, { 46566, 10, -4 }, { 5009, 10, -4 }, { -3662, 10, -4 }, { 11313, 10, -4 }, { 701, 10, -3 } }, z { { -1918, 10, -4 }, { -1587, 10, -4 }, { 2996, 10, -4 }, { -149, 10, -4 }, { 1991, 10, -4 }, { -2457, 10, -4 }, { 10511, 10, -4 }, { -1964, 10, -4 }, { -8717, 10, -4 }, { 11292, 10, -4 }, { -10065, 10, -4 }, { 9232, 10, -4 }, { 161, 10, -3 }, { -42, 10, -3 }, { -5419, 10, -4 }, { -84, 10, -4 }, { 764, 10, -3 }, { -12216, 10, -4 }, { -2962, 10, -4 }, { 1685, 10, -4 }, { 10669, 10, -4 }, { -11252, 10, -4 }, { 3103, 10, -4 }, { 6396, 10, -4 }, { -7303, 10, -4 }, { 13677, 10, -4 }, { -14089, 10, -4 }, { 6735, 10, -4 }, { -6934, 10, -4 }, { -8794, 10, -4 }, { -2914, 10, -4 }, { -18633, 10, -4 }, { 15636, 10, -4 }, { 18563, 10, -4 }, { -17086, 10, -4 }, { -14524, 10, -4 }, { 19064, 10, -4 }, { 3146, 10, -4 }, { 10673, 10, -4 }, { -6656, 10, -4 }, { -11534, 10, -4 }, { 15797, 10, -4 }, { 6083, 10, -4 }, { -3586, 10, -4 }, { -18501, 10, -4 }, { -18443, 10, -4 }, { 2154, 10, -4 }, { 16327, 10, -4 }, { 16311, 10, -4 }, { 19992, 10, -4 }, { -21206, 10, -4 }, { 49, 10, -2 }, { 24318, 10, -4 }, { -24742, 10, -4 }, { 12095, 10, -4 }, { -12115, 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 "017A49E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 516945, 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 { 60989, 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 12967123922156457038", "10050765 1 18194964277751589619", "10209105 3 18196656194872799966", "10554248 39 18338227292844650309", "10580692 12 18411980282214893729", "10674148 151 17821727230636149160", "10930396 42 14764051325845149154", "11211813 89 18260834800069851518", "11297750 10 18335127675731407132", "11315181 36 11025794302787850335", "11719270 70 16917354735586462566", "11828422 8 17831310754278507140", "12107183 9 18343868818265906603", "12592606 108 18342455958667327839", "12857493 111 18341050735430917196", "13533116 47 18271245019132744712", "13673619 4 18187362112934124796", "13914758 101 18060142024914929329", "14117953 113 18201164278440571222", "14216079 64 18411419480114353246", "14347424 109 18201716284611366160", "14461889 52 10879990276523407492", "15131766 46 16054037026541970256", "15183329 4 18413109459165796559", "15301273 46 17167579393492683917", "15419008 47 17894344471507874845", "15475509 8 17385443228109936164", "15685185 35 8285327527810395934", "15728490 51 8358248242675584673", "1577012 14 17988084508223693093", "15840311 113 18260548983192883197", "15849732 13 17060335210466830991", "18335252 114 18411692206274252565", "19301679 30 18198626524083590086", "20105231 36 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18272089406151988807", "5758199 1 7853570214438711510", "58902169 19 18059285561550475229", "59682541 35 10303805497628301431", "59755656 215 18040431079636968559", "6299153 45 18272098166951343217", "6371380 46 18260267455895791123", "6394761 36 18408324376193242663", "6698420 124 18335146401898561651", "9663363 56 18411697674353169550", "9689198 14 15430039859188514247", "9862260 156 18272368672074989225" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56016, 10, -2 }, { 263, 10, -1 }, { 268, 10, -2 }, { 117, 10, -2 }, { 125, 10, -1 }, { 233, 10, -2 }, { 1, 10, -2 }, { -919, 10, -2 }, { 106, 10, -2 }, { -55, 10, -1 }, { -33, 10, -2 }, { 97, 10, -2 }, { -29, 10, -2 }, { -37, 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 { 1214578, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3056, 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, 39, 90, 93, 80, 46, 37, 102, 81, 74, 43, 77, 65, 71, 54, 22, 8, 82, 57, 70, 12, 48, 33, 100, 27, 21, 30, 101, 94, 73, 59, 45, 68, 38, 88, 76, 84, 35, 19, 47, 105, 67, 62, 86, 44, 15, 50, 23, 91, 89, 66, 52, 92, 69, 24, 36, 7, 99, 60, 28, 72, 56, 97, 63, 32, 104, 87, 98, 61, 13, 64, 29, 79, 25, 26, 78, 9, 53, 6, 103, 11, 14, 34, 75, 85, 95, 55, 42, 18, 31, 16, 41, 17, 49, 83, 51, 3, 20, 10, 96, 40, 2, 58, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "11 0.27", "12 0.27", "13 0.45", "14 -0.09", "15 0.06", "16 -0.33", "18 0.28", "19 0.57", "2 -0.57", "20 -0.15", "21 0.28", "22 -0.15", "23 0.14", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "4 0.31", "44 0.37", "47 0.15", "5 -0.71", "50 0.27", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.49", "7 0.03", "8 0.26" } }, { 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 { 82, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "5 1 15 17 18 21 rings", "5 4 5 14 20 23 rings", "5 7 16 22 24 25 rings", "6 24 25 26 27 28 29 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }