PC-Compounds ::= { { id { id cid 4892414 }, 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 { f, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 28, 20, 29, 24, 30, 5, 11, 15, 12, 11, 16, 16, 39, 40, 25, 10, 11, 12, 13, 14, 17, 18, 19, 16, 25, 22, 23, 31, 32, 33, 20, 34, 21, 35, 24, 24, 36, 26, 37, 27, 38, 28, 41, 28, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, triple, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 { { 78354, 10, -4 }, { -4927, 10, -3 }, { -60795, 10, -4 }, { 23349, 10, -4 }, { 16853, 10, -4 }, { 18785, 10, -4 }, { 11212, 10, -4 }, { -23924, 10, -4 }, { 2198, 10, -4 }, { -8409, 10, -4 }, { 15078, 10, -4 }, { 3991, 10, -4 }, { -21939, 10, -4 }, { -5181, 10, -4 }, { 37263, 10, -4 }, { 8194, 10, -4 }, { -63, 10, -2 }, { -29216, 10, -4 }, { -27736, 10, -4 }, { -42271, 10, -4 }, { -40788, 10, -4 }, { 43529, 10, -4 }, { 44686, 10, -4 }, { -48056, 10, -4 }, { -15567, 10, -4 }, { 57448, 10, -4 }, { 58605, 10, -4 }, { 64988, 10, -4 }, { -42633, 10, -4 }, { -62449, 10, -4 }, { -13161, 10, -4 }, { -1843, 10, -4 }, { -1206, 10, -3 }, { -24225, 10, -4 }, { -22209, 10, -4 }, { -45234, 10, -4 }, { 3816, 10, -3 }, { 40008, 10, -4 }, { 21043, 10, -4 }, { 4669, 10, -4 }, { 62422, 10, -4 }, { 64481, 10, -4 }, { -33882, 10, -4 }, { -40201, 10, -4 }, { -49658, 10, -4 }, { -58535, 10, -4 }, { -73139, 10, -4 }, { -57426, 10, -4 } }, y { { -6341, 10, -4 }, { -7371, 10, -4 }, { -11916, 10, -4 }, { -7403, 10, -4 }, { -19174, 10, -4 }, { 16351, 10, -4 }, { 38679, 10, -4 }, { 38934, 10, -4 }, { -1622, 10, -4 }, { 7505, 10, -4 }, { 3433, 10, -4 }, { -15598, 10, -4 }, { 2494, 10, -4 }, { 21072, 10, -4 }, { -7135, 10, -4 }, { 24787, 10, -4 }, { -26127, 10, -4 }, { -69, 10, -4 }, { 21, 10, -3 }, { -491, 10, -3 }, { -463, 10, -3 }, { 3386, 10, -4 }, { -17395, 10, -4 }, { -7192, 10, -4 }, { 3097, 10, -3 }, { 3653, 10, -4 }, { -17129, 10, -4 }, { -6604, 10, -4 }, { -4775, 10, -4 }, { -26079, 10, -4 }, { -25496, 10, -4 }, { -36135, 10, -4 }, { -25308, 10, -4 }, { 1877, 10, -4 }, { 2148, 10, -4 }, { -6379, 10, -4 }, { 11297, 10, -4 }, { -25669, 10, -4 }, { 41077, 10, -4 }, { 4495, 10, -3 }, { 11776, 10, -4 }, { -25099, 10, -4 }, { -11232, 10, -4 }, { 5845, 10, -4 }, { -7285, 10, -4 }, { -30629, 10, -4 }, { -28266, 10, -4 }, { -30324, 10, -4 } }, z { { -2749, 10, -4 }, { -18889, 10, -4 }, { 5989, 10, -4 }, { 635, 10, -4 }, { 1159, 10, -4 }, { 64, 10, -3 }, { 849, 10, -4 }, { 3013, 10, -4 }, { 1861, 10, -4 }, { 2416, 10, -4 }, { 1012, 10, -4 }, { 1911, 10, -4 }, { 3306, 10, -4 }, { 2062, 10, -4 }, { -214, 10, -4 }, { 1194, 10, -4 }, { 266, 10, -3 }, { -8322, 10, -4 }, { 15792, 10, -4 }, { -7464, 10, -4 }, { 1665, 10, -3 }, { -6771, 10, -4 }, { 5497, 10, -4 }, { 5023, 10, -4 }, { 2588, 10, -4 }, { -7631, 10, -4 }, { 4638, 10, -4 }, { -1926, 10, -4 }, { -31242, 10, -4 }, { 6314, 10, -4 }, { -5838, 10, -4 }, { 249, 10, -3 }, { 11925, 10, -4 }, { -17764, 10, -4 }, { 24955, 10, -4 }, { 26409, 10, -4 }, { -11889, 10, -4 }, { 10767, 10, -4 }, { 325, 10, -4 }, { -3664, 10, -4 }, { -12851, 10, -4 }, { 9098, 10, -4 }, { -32559, 10, -4 }, { -32368, 10, -4 }, { -39258, 10, -4 }, { -2839, 10, -4 }, { 7013, 10, -4 }, { 15065, 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 "004AA6FE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1169065, 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 { 50863, 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 17241042108057631277", "10411042 1 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release "2012.11.26" }, value fvec { { 57347, 10, -2 }, { 1505, 10, -2 }, { 329, 10, -2 }, { 138, 10, -2 }, { 1296, 10, -2 }, { 337, 10, -2 }, { -103, 10, -2 }, { -1022, 10, -2 }, { -18, 10, -1 }, { -129, 10, -2 }, { 66, 10, -2 }, { -265, 10, -2 }, { -31, 10, -2 }, { -28, 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 { 1279715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3095, 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 "2010.05.05" }, value ivec { 2, 1 } } } } }, 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 -0.19", "11 0.11", "12 0.11", "14 0.07", "15 -0.02", "16 0.41", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.48", "26 -0.15", "27 -0.15", "28 0.19", "29 0.28", "3 -0.36", "30 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 0.59", "40 0.4", "41 0.15", "42 0.15", "5 -0.71", "6 -0.57", "7 -0.9", "8 -0.56" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "3 6 7 16 cation", "5 4 5 9 11 12 rings", "6 13 18 19 20 21 24 rings", "6 15 22 23 26 27 28 rings", "6 6 9 10 11 14 16 rings" } } }, count { heavy-atom 30, 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 4 } } }