PC-Compounds ::= { { id { id cid 40430693 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 16, 22, 15, 52, 28, 33, 28, 6, 7, 8, 12, 13, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 11, 42, 43, 44, 45, 14, 15, 20, 21, 16, 19, 17, 18, 18, 23, 24, 22, 28, 25, 46, 26, 47, 29, 30, 48, 31, 49, 27, 50, 27, 51, 32, 53, 54, 55, 31, 56, 57, 58, 59, 60, 34, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 13, bottom 12, below 35, parity counterclockwise, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -3364, 10, -3 }, { -363, 10, -4 }, { 3254, 10, -4 }, { 6887, 10, -4 }, { 15845, 10, -4 }, { 10653, 10, -4 }, { 29928, 10, -4 }, { 7637, 10, -4 }, { 35657, 10, -4 }, { 12637, 10, -4 }, { 27353, 10, -4 }, { -413, 10, -3 }, { 18479, 10, -4 }, { -13053, 10, -4 }, { -9203, 10, -4 }, { -26662, 10, -4 }, { -2297, 10, -3 }, { -32089, 10, -4 }, { -1182, 10, -3 }, { 20999, 10, -4 }, { 23067, 10, -4 }, { -24575, 10, -4 }, { -2812, 10, -3 }, { -45924, 10, -4 }, { 28105, 10, -4 }, { 30173, 10, -4 }, { 32694, 10, -4 }, { 41, 10, -4 }, { -30077, 10, -4 }, { -41874, 10, -4 }, { -50733, 10, -4 }, { 40289, 10, -4 }, { 14925, 10, -4 }, { 16611, 10, -4 }, { 12825, 10, -4 }, { 30967, 10, -4 }, { 36361, 10, -4 }, { -2794, 10, -4 }, { 7691, 10, -4 }, { 46, 10, -1 }, { 3592, 10, -3 }, { 11263, 10, -4 }, { 6663, 10, -4 }, { 30996, 10, -4 }, { 2849, 10, -3 }, { 17466, 10, -4 }, { 22116, 10, -4 }, { -21787, 10, -4 }, { -52935, 10, -4 }, { 30013, 10, -4 }, { 33866, 10, -4 }, { -3678, 10, -4 }, { -29526, 10, -4 }, { -40553, 10, -4 }, { -24493, 10, -4 }, { -45696, 10, -4 }, { -61399, 10, -4 }, { 50997, 10, -4 }, { 38689, 10, -4 }, { 37045, 10, -4 }, { 23691, 10, -4 }, { 13764, 10, -4 }, { 7805, 10, -4 }, { 17616, 10, -4 }, { 25449, 10, -4 } }, y { { 1274, 10, -3 }, { -23113, 10, -4 }, { 34659, 10, -4 }, { 2402, 10, -3 }, { 1775, 10, -4 }, { -646, 10, -4 }, { 5935, 10, -4 }, { 1179, 10, -3 }, { 8036, 10, -4 }, { 14082, 10, -4 }, { 18056, 10, -4 }, { -3054, 10, -4 }, { -11652, 10, -4 }, { 5858, 10, -4 }, { -14532, 10, -4 }, { 2973, 10, -4 }, { -17326, 10, -4 }, { -8452, 10, -4 }, { 1808, 10, -3 }, { -10605, 10, -4 }, { -22743, 10, -4 }, { 21813, 10, -4 }, { -2878, 10, -3 }, { -10999, 10, -4 }, { -20648, 10, -4 }, { -32786, 10, -4 }, { -31738, 10, -4 }, { 2549, 10, -3 }, { 33284, 10, -4 }, { -31305, 10, -4 }, { -22455, 10, -4 }, { -42478, 10, -4 }, { 42695, 10, -4 }, { 52026, 10, -4 }, { 8408, 10, -4 }, { 15269, 10, -4 }, { -145, 10, -3 }, { 8654, 10, -4 }, { 21349, 10, -4 }, { 11586, 10, -4 }, { -1551, 10, -4 }, { 4926, 10, -4 }, { 2191, 10, -3 }, { 18629, 10, -4 }, { 28046, 10, -4 }, { -2047, 10, -4 }, { -2367, 10, -3 }, { -35974, 10, -4 }, { -4192, 10, -4 }, { -19714, 10, -4 }, { -41286, 10, -4 }, { -32215, 10, -4 }, { 3148, 10, -3 }, { 35049, 10, -4 }, { 42428, 10, -4 }, { -40202, 10, -4 }, { -24503, 10, -4 }, { -40219, 10, -4 }, { -52213, 10, -4 }, { -43434, 10, -4 }, { 36184, 10, -4 }, { 48505, 10, -4 }, { 58434, 10, -4 }, { 46331, 10, -4 }, { 58344, 10, -4 } }, z { { -11154, 10, -4 }, { 1353, 10, -3 }, { -5526, 10, -4 }, { -25614, 10, -4 }, { 14785, 10, -4 }, { 1327, 10, -4 }, { 1419, 10, -3 }, { 21737, 10, -4 }, { 28214, 10, -4 }, { 36009, 10, -4 }, { 36155, 10, -4 }, { 1247, 10, -4 }, { -5875, 10, -4 }, { -4954, 10, -4 }, { 7533, 10, -4 }, { -4643, 10, -4 }, { 7776, 10, -4 }, { 1577, 10, -4 }, { -12078, 10, -4 }, { -19554, 10, -4 }, { 1234, 10, -4 }, { -15605, 10, -4 }, { 14039, 10, -4 }, { 1668, 10, -4 }, { -26125, 10, -4 }, { -5338, 10, -4 }, { -19017, 10, -4 }, { -15264, 10, -4 }, { -22991, 10, -4 }, { 14124, 10, -4 }, { 7968, 10, -4 }, { -26049, 10, -4 }, { -7564, 10, -4 }, { 4237, 10, -4 }, { -4366, 10, -4 }, { 8486, 10, -4 }, { 9319, 10, -4 }, { 22814, 10, -4 }, { 16381, 10, -4 }, { 27498, 10, -4 }, { 3355, 10, -3 }, { 41902, 10, -4 }, { 4082, 10, -3 }, { 4647, 10, -3 }, { 31767, 10, -4 }, { -25233, 10, -4 }, { 12004, 10, -4 }, { 19154, 10, -4 }, { -3084, 10, -4 }, { -36784, 10, -4 }, { 34, 10, -3 }, { 13005, 10, -4 }, { -33769, 10, -4 }, { -20355, 10, -4 }, { -20754, 10, -4 }, { 19053, 10, -4 }, { 8099, 10, -4 }, { -25899, 10, -4 }, { -21293, 10, -4 }, { -36468, 10, -4 }, { -8446, 10, -4 }, { -16778, 10, -4 }, { 5371, 10, -4 }, { 13535, 10, -4 }, { 2995, 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 "0268EC6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 927043, 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 { 45795, 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 { "10369192 42 18057881553515275272", "11578080 2 18342186530925923072", "11582403 64 16755141513155820320", "13140716 1 17395263864960375193", "14022347 108 17822580494756948779", "14856354 85 17536547990962080824", "15219462 58 17127647437364245619", "15324884 4 18341316804490974623", "15420108 30 17546164568191717901", "17974551 9 17773887406581393497", "19319366 153 16466708560529425373", "20028762 73 16897392286632083463", "20600515 1 17970326149504556044", "20775438 99 18191844912515039711", "20905425 154 17752477922086496029", "21304303 282 16256728232857451138", "22182313 1 18338504275464832199", "23419403 2 18202280273382182051", "23557571 272 18334848373099766774", "23559900 14 18410302440741126203", "244849 19 18130213861908173315", "376196 1 17333869484285111017", "59755656 520 16401431689734749358", "9658208 31 18119801414432935269" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67125, 10, -2 }, { 732, 10, -2 }, { 605, 10, -2 }, { 335, 10, -2 }, { 573, 10, -2 }, { 297, 10, -2 }, { -155, 10, -2 }, { -681, 10, -2 }, { -4, 10, -1 }, { -368, 10, -2 }, { 287, 10, -2 }, { -31, 10, -1 }, { 125, 10, -2 }, { 619, 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 { 1479681, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3637, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 7, 10, 14, 13, 12, 4, 6, 3, 5, 9, 11, 2 } } } } }, 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 -0.28", "12 -0.14", "13 -0.14", "15 0.08", "16 0.14", "19 -0.09", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.04", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.81", "29 0.18", "3 -0.43", "30 -0.15", "31 -0.15", "32 0.14", "33 0.28", "4 -0.57", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.45", "56 0.15", "57 0.15", "6 0.56", "7 0.27", "8 0.27" } }, { 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 { 72, 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 1 acceptor", "1 2 donor", "1 4 acceptor", "1 5 cation", "5 1 14 16 19 22 rings", "6 12 14 15 16 17 18 rings", "6 13 20 21 25 26 27 rings", "6 17 18 23 24 30 31 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }