PC-Compounds ::= { { id { id cid 35370 }, 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 }, element { o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 8, value 1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 19, 19, 19 }, aid2 { 11, 13, 14, 29, 16, 18, 11, 15, 16, 8, 10, 16, 18, 28, 9, 12, 13, 20, 12, 21, 22, 23, 14, 24, 25, 26, 17, 27, 18, 19, 30, 31, 32 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 12, bottom 13, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 14, below 24, 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 }, conformers { { x { { 9179, 10, -4 }, { 1434, 10, -3 }, { -13993, 10, -4 }, { -50002, 10, -4 }, { -9903, 10, -4 }, { 33762, 10, -4 }, { -31862, 10, -4 }, { 45937, 10, -4 }, { 57139, 10, -4 }, { 2491, 10, -3 }, { 4293, 10, -4 }, { 11682, 10, -4 }, { 21078, 10, -4 }, { 1788, 10, -3 }, { -15482, 10, -4 }, { -18206, 10, -4 }, { -28552, 10, -4 }, { -37898, 10, -4 }, { -34299, 10, -4 }, { 29649, 10, -4 }, { 6659, 10, -4 }, { 6532, 10, -4 }, { 12519, 10, -4 }, { 28723, 10, -4 }, { 9645, 10, -4 }, { 26654, 10, -4 }, { -8711, 10, -4 }, { -38003, 10, -4 }, { 6725, 10, -4 }, { -39504, 10, -4 }, { -26564, 10, -4 }, { -41431, 10, -4 } }, y { { 5315, 10, -4 }, { 32516, 10, -4 }, { -28368, 10, -4 }, { -735, 10, -4 }, { -5506, 10, -4 }, { -10751, 10, -4 }, { -14472, 10, -4 }, { -8733, 10, -4 }, { -697, 10, -3 }, { -1125, 10, -4 }, { -6519, 10, -4 }, { -7776, 10, -4 }, { 9803, 10, -4 }, { 23039, 10, -4 }, { 7051, 10, -4 }, { -16939, 10, -4 }, { 9375, 10, -4 }, { -2184, 10, -4 }, { 22977, 10, -4 }, { 274, 10, -3 }, { -15024, 10, -4 }, { -2222, 10, -4 }, { -18182, 10, -4 }, { 11458, 10, -4 }, { 22269, 10, -4 }, { 26841, 10, -4 }, { 15458, 10, -4 }, { -22562, 10, -4 }, { 28968, 10, -4 }, { 23326, 10, -4 }, { 30728, 10, -4 }, { 25525, 10, -4 } }, z { { 10162, 10, -4 }, { 6483, 10, -4 }, { 445, 10, -3 }, { -2948, 10, -4 }, { 2031, 10, -4 }, { 188, 10, -4 }, { 75, 10, -3 }, { -1225, 10, -4 }, { -2456, 10, -4 }, { -6492, 10, -4 }, { 3715, 10, -4 }, { -9488, 10, -4 }, { 3408, 10, -4 }, { -3432, 10, -4 }, { -156, 10, -4 }, { 2554, 10, -4 }, { -1879, 10, -4 }, { -1449, 10, -4 }, { -4216, 10, -4 }, { -15597, 10, -4 }, { 1022, 10, -3 }, { -17428, 10, -4 }, { -12788, 10, -4 }, { 11087, 10, -4 }, { -10581, 10, -4 }, { -8757, 10, -4 }, { -56, 10, -3 }, { 1093, 10, -4 }, { 11378, 10, -4 }, { -13841, 10, -4 }, { -4338, 10, -4 }, { 3692, 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 "00008A2A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 379199, 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 { 40601, 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 { "10465860 250 18411134710955514858", "10608611 8 18339078310575733705", "12236239 1 17240484688861673911", "12403259 226 18410289250695638901", "12403260 363 18411412917261536351", "124424 183 18411140233914335238", "13134695 92 17418086637812804544", "13140716 1 18266470978088540043", "15042514 8 18262806301860448827", "15099037 51 18410293596812327807", "15196674 1 18337954601360460549", "15219456 202 18268993257340307523", "15375462 6 17978512262501505358", "16945 1 18341066154362613211", "17802600 8 18409164407303317453", "17804303 29 18408608079835967183", "18186145 218 18410566280592214229", "200 152 17275101721862267999", "20233049 118 18261955150541370164", "21267235 1 18409457980944522347", "21501502 16 18268996560265110095", "21524375 3 18187365385767723523", "221490 88 18265058109751716050", "23175994 123 17632300064182496696", "23366157 5 17969780976890121348", "23402539 116 18270112414153861252", "23557571 272 18271532983899595476", "23559900 14 18340761645423423304", "23622692 118 17985817357664415398", "2748010 2 18049728713354737995", "3004659 81 18115029585672012334", "3084891 72 18195524796752832834", "3286 77 18408884057270525997", "335352 9 18410293605871403831", "350125 39 18408609141294444761", "351380 180 18412541020481431103", "5104073 3 18339082704279721203", "58051976 100 18334575771599862351", "69090 78 18342453759955087639", "7364860 26 18269273633196098808", "74978 22 18408885178246265010", "81228 2 17842018597509862296", "8809292 202 18409452522067482515", "93112 12 18409450327270421007", "9709674 26 18194399115915936459", "9981440 41 17103983868317755572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34263, 10, -2 }, { 865, 10, -2 }, { 261, 10, -2 }, { 77, 10, -2 }, { 371, 10, -2 }, { 122, 10, -2 }, { -2, 10, -2 }, { -124, 10, -2 }, { -116, 10, -2 }, { -47, 10, -2 }, { 32, 10, -2 }, { 15, 10, -2 }, { 7, 10, -2 }, { 56, 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 { 717297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1931, 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, 38, 46, 42, 53, 24, 26, 36, 43, 4, 41, 52, 10, 37, 48, 47, 6, 50, 49, 35, 30, 40, 23, 45, 33, 51, 34, 25, 20, 9, 19, 54, 32, 16, 21, 7, 39, 15, 44, 12, 31, 2, 28, 8, 11, 3, 5, 13, 27, 17, 29, 22, 14, 18 } } } } }, 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 -0.56", "10 0.25", "11 0.58", "13 0.28", "14 0.28", "15 -0.04", "16 0.69", "17 -0.12", "18 0.62", "19 0.14", "2 -0.68", "27 0.15", "28 0.37", "29 0.4", "3 -0.57", "4 -0.57", "5 -0.47", "6 -0.56", "7 -0.49", "8 0.69", "9 -0.37" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 10 11 12 13 rings", "6 5 7 15 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }