PC-Compounds ::= { { id { id cid 108474 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 9, 10, 8, 9, 5, 8, 22, 6, 9, 17, 7, 18, 19, 8, 20, 21, 11, 23, 24, 12, 13, 14, 25, 15, 26, 16, 27, 16, 28, 29 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 9, below 17, 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 }, conformers { { x { { 1068, 10, -4 }, { -53299, 10, -4 }, { -15375, 10, -4 }, { -34071, 10, -4 }, { -20879, 10, -4 }, { -22127, 10, -4 }, { -33522, 10, -4 }, { -41891, 10, -4 }, { -11706, 10, -4 }, { 10944, 10, -4 }, { 24382, 10, -4 }, { 32294, 10, -4 }, { 28805, 10, -4 }, { 44789, 10, -4 }, { 41298, 10, -4 }, { 4929, 10, -3 }, { -18015, 10, -4 }, { -25106, 10, -4 }, { -12967, 10, -4 }, { -39347, 10, -4 }, { -29799, 10, -4 }, { -37276, 10, -4 }, { 11028, 10, -4 }, { 8467, 10, -4 }, { 28878, 10, -4 }, { 22653, 10, -4 }, { 5101, 10, -3 }, { 44802, 10, -4 }, { 59016, 10, -4 } }, y { { 3594, 10, -4 }, { -1333, 10, -4 }, { 15261, 10, -4 }, { 6498, 10, -4 }, { 1664, 10, -4 }, { -13381, 10, -4 }, { -15253, 10, -4 }, { -283, 10, -3 }, { 7743, 10, -4 }, { 8689, 10, -4 }, { 3251, 10, -4 }, { 10244, 10, -4 }, { -8732, 10, -4 }, { 5192, 10, -4 }, { -13785, 10, -4 }, { -6823, 10, -4 }, { 4875, 10, -4 }, { -17758, 10, -4 }, { -18414, 10, -4 }, { -24253, 10, -4 }, { -15508, 10, -4 }, { 15876, 10, -4 }, { 19653, 10, -4 }, { 5717, 10, -4 }, { 19602, 10, -4 }, { -14248, 10, -4 }, { 10609, 10, -4 }, { -23144, 10, -4 }, { -1076, 10, -3 } }, z { { 1549, 10, -4 }, { -4451, 10, -4 }, { -973, 10, -3 }, { 6375, 10, -4 }, { 9322, 10, -4 }, { 7836, 10, -4 }, { -2178, 10, -4 }, { -352, 10, -4 }, { -8, 10, -2 }, { -7468, 10, -4 }, { -3595, 10, -4 }, { 545, 10, -3 }, { -9089, 10, -4 }, { 9048, 10, -4 }, { -5492, 10, -4 }, { 3577, 10, -4 }, { 19375, 10, -4 }, { 17448, 10, -4 }, { 4597, 10, -4 }, { -66, 10, -4 }, { -12467, 10, -4 }, { 8582, 10, -4 }, { -7058, 10, -4 }, { -17736, 10, -4 }, { 9788, 10, -4 }, { -16143, 10, -4 }, { 16113, 10, -4 }, { -9746, 10, -4 }, { 638, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001A7BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 34409, 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 { 25372, 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 { "10366900 7 17988370342428380432", "11370993 70 17989208148429436846", "11401426 45 18334290985524567643", "11543360 7 12540988433534895992", "11615757 297 16056884653966501026", "12251169 10 17561362898558488188", "12390115 104 8934460548348562111", "12555020 224 18260543438036682207", "12815109 37 18186799192791883050", "13533116 47 17775007855837061807", "13897977 58 9151175355239668387", "14252887 29 17489314053674877958", "14386348 63 18409449180809539070", "15375358 24 18412546521923236287", "16752209 62 17168413892162921253", "17834072 14 18408886277773697399", "17834072 8 17603578630559135383", "18186145 218 15357979022481744333", "19141452 34 18411983581050295127", "19862831 5 15574713612140409152", "200 152 17989484121805560149", "20279233 1 18412550915795949986", "20374829 77 18187080667784547883", "20645477 70 18041001773453198414", "21065199 12 18060138717653026344", "21501925 9 18411139151772383316", "21652331 79 9511465511130110643", "22485316 2 18272369793098376227", "22646028 1 17967814942371488978", "22854114 59 17918275359360616050", "23402539 116 18413384329073701869", "23402655 69 12324246061980910074", "23557571 272 18334572417557451916", "23559900 14 18338515347695375088", "26918003 58 18130786750558206098", "2871803 45 18187364298988042874", "347723 3 18261109669682156137", "351380 180 18131068238066475123", "4047638 21 9799691498289053820", "42 15 18272373057600503880", "4214541 1 18343304729993327113", "522135 26 12468353553364621272", "5283173 99 18339634530516408029", "5374978 207 17704073997115877312", "542803 24 13912323477581537366", "69090 78 18343018899977852382", "9709674 26 18337115677840751962", "9882013 296 15410901759779367375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30668, 10, -2 }, { 1113, 10, -2 }, { 141, 10, -2 }, { 98, 10, -2 }, { 36, 10, -2 }, { 25, 10, -2 }, { 2, 10, -2 }, { 253, 10, -2 }, { 82, 10, -2 }, { -1, 10, -1 }, { -12, 10, -2 }, { -19, 10, -2 }, { -5, 10, -2 }, { 54, 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 { 648299, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1727, 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, 42, 76, 43, 8, 29, 107, 74, 4, 48, 72, 17, 109, 36, 55, 35, 3, 71, 79, 7, 125, 57, 115, 2, 80, 82, 128, 63, 56, 64, 14, 34, 91, 93, 32, 122, 90, 31, 73, 83, 121, 81, 92, 66, 85, 104, 65, 75, 111, 94, 67, 13, 70, 84, 123, 10, 27, 28, 103, 9, 100, 88, 50, 53, 30, 49, 127, 101, 116, 114, 78, 86, 58, 126, 60, 59, 77, 40, 120, 24, 87, 131, 16, 108, 12, 129, 62, 25, 130, 39, 33, 11, 119, 45, 19, 117, 54, 18, 47, 15, 52, 118, 61, 37, 97, 21, 124, 6, 20, 69, 46, 95, 5, 110, 38, 51, 44, 89, 96, 113, 68, 112, 102, 105, 99, 41, 106, 98, 26, 23, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "10 0.42", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "22 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.73", "5 0.36", "7 0.06", "8 0.57", "9 0.66" } }, { 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 { 48, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "5 4 5 6 7 8 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 3 } } }