PC-Compounds ::= { { id { id cid 1208502 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 11, 13, 12, 18, 21, 26, 29, 23, 9, 11, 12, 10, 11, 22, 23, 41, 10, 30, 31, 32, 33, 13, 14, 15, 34, 16, 17, 19, 35, 20, 36, 19, 20, 37, 38, 23, 39, 40, 24, 25, 27, 42, 28, 43, 27, 28, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 12, right 14, rtop 15, rbottom 34, parity any, type planar } }, 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 }, conformers { { x { { 44329, 10, -4 }, { 73299, 10, -4 }, { -11396, 10, -4 }, { -91927, 10, -4 }, { -34923, 10, -4 }, { 69587, 10, -4 }, { 63405, 10, -4 }, { -40872, 10, -4 }, { 82254, 10, -4 }, { 78309, 10, -4 }, { 59884, 10, -4 }, { 66012, 10, -4 }, { 51143, 10, -4 }, { 44224, 10, -4 }, { 29588, 10, -4 }, { 21725, 10, -4 }, { 2402, 10, -3 }, { 2109, 10, -4 }, { 7883, 10, -4 }, { 10178, 10, -4 }, { -19387, 10, -4 }, { -53896, 10, -4 }, { -32593, 10, -4 }, { -60677, 10, -4 }, { -59591, 10, -4 }, { -79399, 10, -4 }, { -73521, 10, -4 }, { -72433, 10, -4 }, { -97336, 10, -4 }, { 88726, 10, -4 }, { 87018, 10, -4 }, { 81288, 10, -4 }, { 83019, 10, -4 }, { 49382, 10, -4 }, { 26118, 10, -4 }, { 30202, 10, -4 }, { 1982, 10, -4 }, { 5736, 10, -4 }, { -14707, 10, -4 }, { -21284, 10, -4 }, { -37295, 10, -4 }, { -56191, 10, -4 }, { -54839, 10, -4 }, { -78898, 10, -4 }, { -76411, 10, -4 }, { -98533, 10, -4 }, { -9148, 10, -3 }, { -107351, 10, -4 } }, y { { 12081, 10, -4 }, { -12385, 10, -4 }, { -20073, 10, -4 }, { 16771, 10, -4 }, { -12745, 10, -4 }, { 10274, 10, -4 }, { 31791, 10, -4 }, { -2387, 10, -4 }, { 1685, 10, -3 }, { 31394, 10, -4 }, { 19479, 10, -4 }, { -2851, 10, -4 }, { -359, 10, -3 }, { -14934, 10, -4 }, { -16294, 10, -4 }, { -15246, 10, -4 }, { -1858, 10, -3 }, { -18831, 10, -4 }, { -16525, 10, -4 }, { -19857, 10, -4 }, { -12881, 10, -4 }, { 2509, 10, -4 }, { -9379, 10, -4 }, { 9311, 10, -4 }, { 385, 10, -4 }, { 1207, 10, -3 }, { 14124, 10, -4 }, { 5201, 10, -4 }, { 14319, 10, -4 }, { 1267, 10, -3 }, { 1542, 10, -3 }, { 37872, 10, -4 }, { 35137, 10, -4 }, { -24298, 10, -4 }, { -13512, 10, -4 }, { -19404, 10, -4 }, { -15929, 10, -4 }, { -21649, 10, -4 }, { -3404, 10, -4 }, { -1917, 10, -3 }, { -479, 10, -4 }, { 10964, 10, -4 }, { -4822, 10, -4 }, { 19469, 10, -4 }, { 3264, 10, -4 }, { 36, 10, -2 }, { 19293, 10, -4 }, { 1874, 10, -3 } }, z { { -2583, 10, -4 }, { 4159, 10, -4 }, { -2932, 10, -4 }, { -1459, 10, -4 }, { -11626, 10, -4 }, { 184, 10, -4 }, { -382, 10, -3 }, { 8635, 10, -4 }, { 389, 10, -4 }, { -2281, 10, -4 }, { -2226, 10, -4 }, { 192, 10, -3 }, { 578, 10, -4 }, { 1709, 10, -4 }, { 488, 10, -4 }, { 11837, 10, -4 }, { -11981, 10, -4 }, { -1804, 10, -4 }, { 10684, 10, -4 }, { -13135, 10, -4 }, { 6449, 10, -4 }, { 6059, 10, -4 }, { -55, 10, -4 }, { 16038, 10, -4 }, { -6387, 10, -4 }, { 1018, 10, -4 }, { 135, 10, -2 }, { -8925, 10, -4 }, { -14434, 10, -4 }, { -7379, 10, -4 }, { 10134, 10, -4 }, { 603, 10, -3 }, { -11431, 10, -4 }, { 3722, 10, -4 }, { 21625, 10, -4 }, { -20881, 10, -4 }, { 19782, 10, -4 }, { -22888, 10, -4 }, { 9417, 10, -4 }, { 15217, 10, -4 }, { 17972, 10, -4 }, { 25793, 10, -4 }, { -14569, 10, -4 }, { 21284, 10, -4 }, { -1883, 10, -3 }, { -16335, 10, -4 }, { -22241, 10, -4 }, { -14648, 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 "001270B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 978591, 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 { 45914, 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 17603867793052694747", "10280341 67 18200301243216750544", "10533779 1 18268987752053194632", "10554248 39 17703237217444472798", "10816530 90 18343012324894762552", "11135609 127 18201715181104964034", "11315181 36 18343019970701043371", "11421887 21 18272943717358838712", "11607047 141 17531798045006568954", "11607047 74 11598847701809603842", "11973863 73 7997976799857359631", "12522641 24 17822284631777083626", "12539765 74 18341619213439804582", "13248334 5 18125727790043689406", "13530399 1 18200036132735772985", "13668630 136 12607396685964923315", "13673619 4 9295289426002165411", "13782708 43 9295293815574546106", "13944108 23 18263933297537957076", "14117953 113 17988653978433037078", "14251757 52 18409166601683290370", "14617042 71 18410859841865878385", "15183329 4 17418097619632262570", "15276724 80 18338232665917269797", "15455200 26 17270021064132971680", "15475509 35 11169907330014842334", "15510800 12 9367073306485965824", "1577012 14 18412260675276557782", "15840311 113 18335141981950036678", "16087824 20 18408323311854418636", "16989713 51 16987426707079895655", "16994733 274 18410853304365985114", "17134984 74 12391518564382867228", "17686467 74 17968097543594988673", "17852330 53 15430857827389849712", "17899979 19 18409167706366371033", "1818759 1 10159694712057375821", "18335252 114 18202847643542421786", "19301679 30 12468901071447982578", "19841028 212 9799695887535056420", "2026 5 10375605784439474708", "20721686 124 18271808974098841358", "20771845 171 17418097559994117326", "20812841 46 17822289042418027346", "20982279 24 11383834935065438613", "21033648 29 17385729144853197938", "21298829 104 18412548747043570692", "21344244 181 11455884763100635085", "21585482 111 18263365953484819124", "21792934 111 17168143404260836455", "22002106 203 10663561266411832532", "23522609 53 17130447700559707579", "23524908 199 17917721176379737870", "23576562 1 16915928746478177969", "24771293 8 18114462348554655719", "306946 40 17313374605830427325", "312425 54 17023183872938822874", "33532 11 9079113354195899689", "3633792 109 18060430114806381750", "3711267 37 18270973362456840049", "397638 26 16660647362424843539", "397830 11 18041574636001826667", "4073 2 18342460327330043407", "4169191 19 18342179955958753249", "4258327 124 18202566194446616071", "4403749 210 18186806911629694011", "45377200 153 12678877075296023661", "465052 167 11097850805371465194", "5047190 47 18059850731069189144", "5104073 3 14852470855225759571", "54583773 228 18271520997062818223", "5911458 16 18272937123971518409", "59682541 35 17676213472675889625", "6328613 192 18342460360855286291", "636783 126 13984931902494593640", "6636735 143 16950573228741439945", "9953998 17 16877947140210970843", "9980921 7 18334574685774574533" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56224, 10, -2 }, { 3232, 10, -2 }, { 295, 10, -2 }, { 119, 10, -2 }, { 3192, 10, -2 }, { 125, 10, -2 }, { -3, 10, -2 }, { 3041, 10, -2 }, { 255, 10, -2 }, { -539, 10, -2 }, { 37, 10, -2 }, { 199, 10, -2 }, { -12, 10, -2 }, { -61, 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 { 1212444, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3121, 10, -1 } } } } }, 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 { 1, 58, 71, 100, 96, 9, 61, 87, 99, 70, 11, 106, 76, 45, 94, 16, 48, 107, 91, 69, 40, 81, 13, 108, 44, 23, 33, 66, 55, 50, 75, 68, 49, 32, 63, 93, 92, 38, 104, 59, 30, 72, 7, 52, 10, 2, 28, 51, 34, 27, 80, 12, 21, 77, 17, 6, 18, 88, 83, 37, 43, 89, 19, 67, 84, 86, 105, 35, 95, 79, 102, 101, 29, 3, 82, 57, 103, 62, 20, 31, 39, 98, 14, 36, 22, 41, 97, 53, 4, 15, 47, 56, 24, 5, 85, 90, 54, 78, 46, 73, 64, 8, 25, 65, 42, 74, 26, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.24", "10 0.25", "11 0.65", "12 0.62", "13 0.12", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.34", "22 0.12", "23 0.57", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.42", "7 -0.7", "8 -0.55", "9 0.3" } }, { 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 { 74, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 11 12 13 rings", "5 6 7 9 10 11 rings", "6 15 16 17 18 19 20 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }