PC-Compounds ::= { { id { id cid 440186 }, 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 }, element { o, o, o, o, o, o, o, o, 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, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 12, 13, 9, 29, 10, 30, 13, 15, 11, 31, 14, 32, 21, 37, 21, 10, 11, 22, 12, 23, 13, 24, 14, 25, 26, 27, 28, 16, 17, 18, 33, 19, 34, 20, 35, 20, 36, 21 }, order { 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, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 9, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 4, bottom 11, below 26, parity clockwise, 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 }, conformers { { x { { 12648, 10, -4 }, { 49927, 10, -4 }, { 46485, 10, -4 }, { 2272, 10, -4 }, { 26028, 10, -4 }, { 7803, 10, -4 }, { -53679, 10, -4 }, { -57578, 10, -4 }, { 37823, 10, -4 }, { 36594, 10, -4 }, { 25975, 10, -4 }, { 22712, 10, -4 }, { 12685, 10, -4 }, { 20844, 10, -4 }, { -10479, 10, -4 }, { -18021, 10, -4 }, { -15808, 10, -4 }, { -31022, 10, -4 }, { -28812, 10, -4 }, { -36419, 10, -4 }, { -49977, 10, -4 }, { 38766, 10, -4 }, { 38563, 10, -4 }, { 26931, 10, -4 }, { 21049, 10, -4 }, { 11087, 10, -4 }, { 21791, 10, -4 }, { 28051, 10, -4 }, { 57231, 10, -4 }, { 44774, 10, -4 }, { 25206, 10, -4 }, { 1492, 10, -4 }, { -13853, 10, -4 }, { -10101, 10, -4 }, { -36783, 10, -4 }, { -32632, 10, -4 }, { -62836, 10, -4 } }, y { { 5477, 10, -4 }, { -11677, 10, -4 }, { 15992, 10, -4 }, { -15401, 10, -4 }, { -27382, 10, -4 }, { 32263, 10, -4 }, { 4539, 10, -4 }, { 7137, 10, -4 }, { -6395, 10, -4 }, { 8175, 10, -4 }, { -14708, 10, -4 }, { 13713, 10, -4 }, { -7795, 10, -4 }, { 27855, 10, -4 }, { -10705, 10, -4 }, { -7314, 10, -4 }, { -9355, 10, -4 }, { -2527, 10, -4 }, { -4569, 10, -4 }, { -1155, 10, -4 }, { 3831, 10, -4 }, { -7099, 10, -4 }, { 8865, 10, -4 }, { -16697, 10, -4 }, { 13987, 10, -4 }, { -754, 10, -3 }, { 28136, 10, -4 }, { 34839, 10, -4 }, { -6107, 10, -4 }, { 155, 10, -2 }, { -2583, 10, -3 }, { 25943, 10, -4 }, { -8361, 10, -4 }, { -12134, 10, -4 }, { 8, 10, -3 }, { -3695, 10, -4 }, { 7908, 10, -4 } }, z { { -3822, 10, -4 }, { -2181, 10, -4 }, { 5446, 10, -4 }, { -4733, 10, -4 }, { 4908, 10, -4 }, { 5, 10, -4 }, { 14815, 10, -4 }, { -7428, 10, -4 }, { 3262, 10, -4 }, { -1202, 10, -4 }, { -1658, 10, -4 }, { 2094, 10, -4 }, { 1385, 10, -4 }, { -3309, 10, -4 }, { -3153, 10, -4 }, { -14344, 10, -4 }, { 9628, 10, -4 }, { -12736, 10, -4 }, { 11235, 10, -4 }, { 53, 10, -4 }, { 1734, 10, -4 }, { 14169, 10, -4 }, { -11971, 10, -4 }, { -12398, 10, -4 }, { 1295, 10, -3 }, { 12245, 10, -4 }, { -14216, 10, -4 }, { 1039, 10, -4 }, { 1017, 10, -4 }, { 15006, 10, -4 }, { 14472, 10, -4 }, { -3843, 10, -4 }, { -24322, 10, -4 }, { 1844, 10, -3 }, { -21575, 10, -4 }, { 21368, 10, -4 }, { 15838, 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 "0006B77A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 684582, 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 { 76245, 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 17748824137583464523", "104564 63 18268713805773481468", "10688039 33 17968095278929386621", "10906281 52 18193560185119738944", "11045977 3 18041003960055821483", "11089746 13 17703784834337597808", "11471102 20 18410009949003970086", "11640471 11 17845942943002418625", "12236239 1 17775564230216534959", "12507557 5 18411420626754219507", "12633257 1 17895461639592671232", "13140716 1 18120650486090374616", "13583140 156 18334018311284564979", "14341114 176 18334864913377578265", "14790565 3 17975138957192924444", "14866123 147 16461065875445945459", "15081414 286 18411701002351775252", "15238133 3 18261970547830555381", "1813 80 17842006489944944398", "18335252 114 18269261397372538021", "18785283 64 17896892147049216004", "20157964 124 18411133632997786479", "20645476 183 17845930835933113247", "21033648 29 17604134979042555261", "21033650 10 15625127306995513331", "21041028 32 18192706752782727038", "21503847 285 18409729569048747624", "21641784 216 17969803894956848796", "221357 26 18335132043168970789", "22289505 5 18335414621625131388", "23175994 123 18334862675404321990", "23402539 116 15123502571779895771", "23557571 272 13758077376915358547", "23559900 14 18409449176282879291", "2838139 119 18268985394157970333", "351380 180 18408321090733262517", "4409770 3 15320302745034077991", "474 4 18339922722378058971", "5104073 3 18338229474735515906", "57724786 102 18188218696600543749", "602551 16 16009038327415421371", "7832392 63 18269832172260136342", "8272917 22 18342178821523229038", "9971528 1 18273211993805070140", "9981440 41 17264388320979427720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38522, 10, -2 }, { 1087, 10, -2 }, { 242, 10, -2 }, { 106, 10, -2 }, { 725, 10, -2 }, { 138, 10, -2 }, { 2, 10, -2 }, { 171, 10, -2 }, { -12, 10, -1 }, { -308, 10, -2 }, { -2, 10, -2 }, { 118, 10, -2 }, { -11, 10, -2 }, { -9, 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 { 81178, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2135, 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, 4, 19, 16, 43, 2, 6, 36, 32, 24, 7, 26, 3, 18, 39, 42, 23, 22, 20, 13, 5, 37, 38, 10, 34, 14, 21, 35, 40, 31, 30, 25, 17, 9, 27, 41, 11, 29, 28, 33, 12, 8, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.09", "21 0.63", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.36", "5 -0.68", "6 -0.68", "7 -0.65", "8 -0.57", "9 0.28" } }, { 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 { 52, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "3 7 8 21 anion", "6 1 9 10 11 12 13 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }