PC-Compounds ::= { { id { id cid 40200 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 18, 18, 18, 20, 20, 22, 22, 23, 24, 25, 25, 26, 27, 28, 29, 29, 29 }, aid2 { 15, 39, 16, 40, 22, 28, 19, 21, 24, 41, 23, 26, 42, 28, 11, 13, 23, 30, 15, 16, 14, 15, 19, 22, 31, 32, 17, 21, 17, 33, 19, 20, 24, 21, 25, 34, 35, 36, 27, 26, 37, 27, 38, 29, 43, 44, 45 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 23, below 30, 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 }, conformers { { x { { 15309, 10, -4 }, { 29654, 10, -4 }, { 29979, 10, -4 }, { -9534, 10, -4 }, { -20021, 10, -4 }, { -34166, 10, -4 }, { 31687, 10, -4 }, { -64728, 10, -4 }, { 3153, 10, -3 }, { 36481, 10, -4 }, { 22419, 10, -4 }, { -1049, 10, -4 }, { 42082, 10, -4 }, { -3796, 10, -4 }, { 12092, 10, -4 }, { 19677, 10, -4 }, { 6596, 10, -4 }, { -25735, 10, -4 }, { -11917, 10, -4 }, { -28484, 10, -4 }, { -17616, 10, -4 }, { 43021, 10, -4 }, { 38344, 10, -4 }, { -36127, 10, -4 }, { -41624, 10, -4 }, { -51949, 10, -4 }, { -49207, 10, -4 }, { 25434, 10, -4 }, { 11648, 10, -4 }, { 43364, 10, -4 }, { 36263, 10, -4 }, { 52203, 10, -4 }, { 4569, 10, -4 }, { 47957, 10, -4 }, { 49183, 10, -4 }, { 46938, 10, -4 }, { -4389, 10, -3 }, { -5729, 10, -3 }, { 7569, 10, -4 }, { 25876, 10, -4 }, { -24802, 10, -4 }, { -64817, 10, -4 }, { 4412, 10, -4 }, { 11239, 10, -4 }, { 9185, 10, -4 } }, y { { 1212, 10, -4 }, { -20086, 10, -4 }, { 15209, 10, -4 }, { 6266, 10, -4 }, { -14721, 10, -4 }, { 12099, 10, -4 }, { -27777, 10, -4 }, { 806, 10, -4 }, { 38109, 10, -4 }, { -9228, 10, -4 }, { -936, 10, -3 }, { -4188, 10, -4 }, { 4903, 10, -4 }, { -9673, 10, -4 }, { -4037, 10, -4 }, { -14831, 10, -4 }, { -15003, 10, -4 }, { 1252, 10, -4 }, { 1472, 10, -4 }, { -4233, 10, -4 }, { -9899, 10, -4 }, { 13594, 10, -4 }, { -17802, 10, -4 }, { 6594, 10, -4 }, { -4379, 10, -4 }, { 953, 10, -4 }, { 6426, 10, -4 }, { 28079, 10, -4 }, { 28244, 10, -4 }, { -13746, 10, -4 }, { 10166, 10, -4 }, { 3954, 10, -4 }, { -19296, 10, -4 }, { 23053, 10, -4 }, { 8635, 10, -4 }, { -15155, 10, -4 }, { -8623, 10, -4 }, { 10569, 10, -4 }, { 5194, 10, -4 }, { -23395, 10, -4 }, { 11787, 10, -4 }, { -3341, 10, -4 }, { 24958, 10, -4 }, { 21786, 10, -4 }, { 38422, 10, -4 } }, z { { 20274, 10, -4 }, { -19811, 10, -4 }, { -9546, 10, -4 }, { 22519, 10, -4 }, { -25495, 10, -4 }, { 26326, 10, -4 }, { 2059, 10, -3 }, { -8054, 10, -4 }, { -6928, 10, -4 }, { 5472, 10, -4 }, { 365, 10, -4 }, { 3262, 10, -4 }, { 8381, 10, -4 }, { -9283, 10, -4 }, { 8089, 10, -4 }, { -12154, 10, -4 }, { -17002, 10, -4 }, { 6292, 10, -4 }, { 1151, 10, -3 }, { -6252, 10, -4 }, { -14496, 10, -4 }, { -412, 10, -3 }, { 17988, 10, -4 }, { 14006, 10, -4 }, { -11082, 10, -4 }, { -3363, 10, -4 }, { 9155, 10, -4 }, { -10386, 10, -4 }, { -1626, 10, -3 }, { -1788, 10, -4 }, { 16002, 10, -4 }, { 12537, 10, -4 }, { -26783, 10, -4 }, { -1643, 10, -4 }, { -11701, 10, -4 }, { 24393, 10, -4 }, { -20833, 10, -4 }, { 15135, 10, -4 }, { 24512, 10, -4 }, { -28139, 10, -4 }, { 28788, 10, -4 }, { -16852, 10, -4 }, { -8769, 10, -4 }, { -25073, 10, -4 }, { -19417, 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 "00009D0800000024" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835395, 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 { 55865, 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 { "10670039 82 17560531633150051960", "11578080 2 17241344588690874613", "11640471 11 18199194077777482300", "12107698 1 18187918444448606557", "12166972 35 18202283572085707988", "12236239 1 18272081712820771050", "12422481 6 18197490727859739512", "12633257 1 17531517806568904160", "13134695 92 18040707035886399254", "13224815 77 17561091293300748043", "13583140 156 17967821582248867891", "13617811 41 17704352187229116305", "13965767 371 18272642421159940664", "15196674 1 16916786215682962619", "17349148 13 18201999902349158195", "17980427 23 17986368149160818482", "1813 80 18266741277692338470", "18681886 176 17917992823838278128", "19319366 153 18060416932655315943", "20511986 3 18129651036609647508", "20715895 44 18055353527386209921", "21860390 5 18260842522067966628", "22122407 14 18261117348810219441", "23557571 272 15698002954885552585", "23559900 14 18342751692798428278", "350125 39 17059779884534209406", "4409770 3 16107855448871956678", "474 4 18410861000799517150", "495365 180 17458062685458663371", "5104073 3 13840564964214090317", "513202 73 17832136122807680002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54398, 10, -2 }, { 1021, 10, -2 }, { 264, 10, -2 }, { 232, 10, -2 }, { 995, 10, -2 }, { 226, 10, -2 }, { -29, 10, -2 }, { 122, 10, -2 }, { -121, 10, -2 }, { -462, 10, -2 }, { 69, 10, -2 }, { 51, 10, -2 }, { -67, 10, -2 }, { -191, 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 { 1202608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 288, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 36, 21, 42, 39, 12, 55, 34, 24, 35, 30, 31, 1, 5, 22, 16, 25, 28, 45, 23, 9, 47, 48, 40, 6, 32, 20, 13, 37, 8, 27, 29, 53, 18, 33, 3, 4, 52, 51, 44, 15, 50, 41, 10, 26, 2, 11, 7, 49, 54, 43, 17, 14, 46, 19, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.53", "10 0.2", "11 -0.14", "12 0.09", "14 0.09", "15 0.08", "16 0.08", "17 -0.15", "18 0.09", "19 0.4", "2 -0.53", "20 0.09", "21 0.4", "22 0.28", "23 0.45", "24 0.08", "25 -0.15", "26 0.08", "27 -0.15", "28 0.66", "29 0.06", "3 -0.43", "33 0.15", "36 0.06", "37 0.15", "38 0.15", "39 0.45", "4 -0.57", "40 0.45", "41 0.45", "42 0.45", "5 -0.57", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 6, 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 { "11", "1 1 donor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 11 12 14 15 16 17 rings", "6 12 14 18 19 20 21 rings", "6 18 20 24 25 26 27 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 998 } } }