PC-Compounds ::= { { id { id cid 70593 }, 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 { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 3, 8, 6, 7, 15, 4, 5, 24, 6, 25, 26, 7, 27, 28, 29, 30, 31, 32, 9, 10, 33, 11, 16, 12, 17, 13, 18, 14, 19, 14, 34, 35, 36, 37, 38, 39, 40, 20, 41, 21, 42, 22, 43, 23, 44, 22, 45, 23, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 { { -5915, 10, -4 }, { -47546, 10, -4 }, { -19037, 10, -4 }, { -25032, 10, -4 }, { -27712, 10, -4 }, { -39712, 10, -4 }, { -42307, 10, -4 }, { 3806, 10, -4 }, { 14809, 10, -4 }, { 8241, 10, -4 }, { 2574, 10, -3 }, { 14857, 10, -4 }, { 28987, 10, -4 }, { 18288, 10, -4 }, { -61651, 10, -4 }, { 13519, 10, -4 }, { 5503, 10, -4 }, { 351, 10, -2 }, { 18566, 10, -4 }, { 22825, 10, -4 }, { 9242, 10, -4 }, { 33672, 10, -4 }, { 15756, 10, -4 }, { -18911, 10, -4 }, { -19429, 10, -4 }, { -24082, 10, -4 }, { -26953, 10, -4 }, { -23842, 10, -4 }, { -43656, 10, -4 }, { -40452, 10, -4 }, { -43177, 10, -4 }, { -48152, 10, -4 }, { -838, 10, -4 }, { 37871, 10, -4 }, { 31925, 10, -4 }, { 9297, 10, -4 }, { 22106, 10, -4 }, { -67584, 10, -4 }, { -63186, 10, -4 }, { -65705, 10, -4 }, { 5084, 10, -4 }, { 369, 10, -4 }, { 43724, 10, -4 }, { 23746, 10, -4 }, { 21566, 10, -4 }, { 7045, 10, -4 }, { 41014, 10, -4 }, { 18682, 10, -4 } }, y { { -3843, 10, -4 }, { -7101, 10, -4 }, { -926, 10, -4 }, { -13514, 10, -4 }, { 3907, 10, -4 }, { -11438, 10, -4 }, { 5452, 10, -4 }, { -1608, 10, -4 }, { -11952, 10, -4 }, { 1286, 10, -3 }, { -11117, 10, -4 }, { 18905, 10, -4 }, { 422, 10, -4 }, { 10878, 10, -4 }, { -5617, 10, -4 }, { -23521, 10, -4 }, { 20526, 10, -4 }, { -21719, 10, -4 }, { 3242, 10, -3 }, { -33885, 10, -4 }, { 33946, 10, -4 }, { -32968, 10, -4 }, { 39897, 10, -4 }, { 7109, 10, -4 }, { -16497, 10, -4 }, { -21908, 10, -4 }, { -3136, 10, -4 }, { 13448, 10, -4 }, { -20947, 10, -4 }, { -4121, 10, -4 }, { 13626, 10, -4 }, { 8318, 10, -4 }, { -3661, 10, -4 }, { 5471, 10, -4 }, { -3865, 10, -4 }, { 6317, 10, -4 }, { 17588, 10, -4 }, { -2878, 10, -4 }, { 2016, 10, -4 }, { -15107, 10, -4 }, { -24564, 10, -4 }, { 16105, 10, -4 }, { -21204, 10, -4 }, { 37203, 10, -4 }, { -42618, 10, -4 }, { 39742, 10, -4 }, { -40955, 10, -4 }, { 50343, 10, -4 } }, z { { -5954, 10, -4 }, { -308, 10, -3 }, { -132, 10, -3 }, { 4868, 10, -4 }, { -12908, 10, -4 }, { 8578, 10, -4 }, { -8651, 10, -4 }, { 4283, 10, -4 }, { 2896, 10, -4 }, { 483, 10, -3 }, { -5981, 10, -4 }, { -5992, 10, -4 }, { -15253, 10, -4 }, { -18239, 10, -4 }, { 499, 10, -4 }, { 10929, 10, -4 }, { 16284, 10, -4 }, { -6179, 10, -4 }, { -5196, 10, -4 }, { 10475, 10, -4 }, { 16972, 10, -4 }, { 1914, 10, -4 }, { 6224, 10, -4 }, { 6167, 10, -4 }, { 13798, 10, -4 }, { -2153, 10, -4 }, { -213, 10, -2 }, { -16688, 10, -4 }, { 12364, 10, -4 }, { 16733, 10, -4 }, { -1371, 10, -4 }, { -17478, 10, -4 }, { 14033, 10, -4 }, { -11211, 10, -4 }, { -24936, 10, -4 }, { -22515, 10, -4 }, { -26045, 10, -4 }, { -8295, 10, -4 }, { 8213, 10, -4 }, { 418, 10, -3 }, { 1773, 10, -3 }, { 24789, 10, -4 }, { -12809, 10, -4 }, { -13473, 10, -4 }, { 16802, 10, -4 }, { 2589, 10, -3 }, { 1495, 10, -4 }, { 6738, 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 "000113C100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 627784, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30462, 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 { "10165383 225 17613753673759745937", "10764073 3 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29 15768927936331095699", "21120745 212 18053676767805415604", "22033318 11 17697637353843434065", "22112679 90 17983880898886766184", "2255824 54 18342455997237228039", "23419403 2 17834072452766886348", "23559900 14 17967813873320505247", "238 59 18124893488176101251", "283562 15 18048035164938091290", "376196 1 16769003331125645505", "46194498 28 17385733495159177415", "495365 180 18265326382252010443", "5845 1 9767741957654005024", "5895379 119 16557371274768704873", "6442390 28 17760934343403597651", "6443956 14 18409445869431828624", "6786 2 17833829748217298572", "7164475 11 17979078176462863582", "7364860 26 18411415150217255710", "7471813 234 18272087162738468254", "7808743 9 17109036162633306893", "81228 2 17764867996517831994", "9925002 15 17906753409599584840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46248, 10, -2 }, { 808, 10, -2 }, { 454, 10, -2 }, { 148, 10, -2 }, { 1604, 10, -2 }, { 229, 10, -2 }, { 3, 10, -2 }, { -53, 10, -1 }, { 158, 10, -2 }, { -602, 10, -2 }, { -202, 10, -2 }, { -56, 10, -2 }, { 63, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 99593, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2527, 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 { 4, 34, 33, 32, 18, 28, 22, 24, 31, 25, 19, 27, 14, 35, 8, 9, 21, 29, 7, 13, 16, 5, 15, 36, 23, 20, 10, 30, 17, 11, 26, 2, 1, 12, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 -0.14", "11 -0.14", "12 -0.14", "13 0.14", "14 0.14", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 0.28", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "6 0.27", "7 0.27", "8 0.57", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38, 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 { "6", "1 1 acceptor", "1 2 cation", "6 10 12 17 19 21 23 rings", "6 2 3 4 5 6 7 rings", "6 9 11 16 18 20 22 rings", "7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }