PC-Compounds ::= { { id { id cid 68318936 }, 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 }, element { o, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 14, 15, 16, 13, 15, 16, 14, 19, 40, 15, 18, 20, 8, 9, 13, 28, 11, 29, 30, 12, 31, 32, 11, 12, 14, 33, 34, 35, 36, 37, 38, 39, 17, 18, 22, 23, 21, 41, 42, 24, 43, 44, 27, 45, 46, 25, 47, 26, 48, 49, 50, 51, 26, 52, 53, 54, 55, 56 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -49854, 10, -4 }, { 18033, 10, -4 }, { 168, 10, -2 }, { 17368, 10, -4 }, { -569, 10, -2 }, { 34048, 10, -4 }, { -693, 10, -3 }, { -12281, 10, -4 }, { -17511, 10, -4 }, { -35893, 10, -4 }, { -25402, 10, -4 }, { -30623, 10, -4 }, { 5912, 10, -4 }, { -48196, 10, -4 }, { 22835, 10, -4 }, { 21955, 10, -4 }, { 33757, 10, -4 }, { 39566, 10, -4 }, { -69393, 10, -4 }, { 40279, 10, -4 }, { -67833, 10, -4 }, { 39013, 10, -4 }, { 50829, 10, -4 }, { 36605, 10, -4 }, { 50169, 10, -4 }, { 56076, 10, -4 }, { -62428, 10, -4 }, { -4898, 10, -4 }, { -4991, 10, -4 }, { -13869, 10, -4 }, { -19402, 10, -4 }, { -13809, 10, -4 }, { -38434, 10, -4 }, { -29135, 10, -4 }, { -23515, 10, -4 }, { -28936, 10, -4 }, { -38078, 10, -4 }, { 8095, 10, -4 }, { 4767, 10, -4 }, { -54457, 10, -4 }, { -7339, 10, -3 }, { -76406, 10, -4 }, { 51127, 10, -4 }, { 36922, 10, -4 }, { -61091, 10, -4 }, { -77579, 10, -4 }, { 34549, 10, -4 }, { 56035, 10, -4 }, { 25759, 10, -4 }, { 39655, 10, -4 }, { 4129, 10, -3 }, { 54236, 10, -4 }, { 64807, 10, -4 }, { -68824, 10, -4 }, { -52279, 10, -4 }, { -62079, 10, -4 } }, y { { -1258, 10, -3 }, { -26511, 10, -4 }, { 13058, 10, -4 }, { -7023, 10, -4 }, { 4863, 10, -4 }, { -10338, 10, -4 }, { -11399, 10, -4 }, { 2979, 10, -4 }, { -21019, 10, -4 }, { -5741, 10, -4 }, { 391, 10, -3 }, { -20085, 10, -4 }, { -12153, 10, -4 }, { -5079, 10, -4 }, { -15416, 10, -4 }, { 5795, 10, -4 }, { 10536, 10, -4 }, { 249, 10, -3 }, { 771, 10, -3 }, { -18515, 10, -4 }, { 18088, 10, -4 }, { 23207, 10, -4 }, { 7457, 10, -4 }, { -13608, 10, -4 }, { 27943, 10, -4 }, { 20066, 10, -4 }, { 31364, 10, -4 }, { -14459, 10, -4 }, { 9647, 10, -4 }, { 6689, 10, -4 }, { -18768, 10, -4 }, { -31332, 10, -4 }, { -2763, 10, -4 }, { 14217, 10, -4 }, { 1764, 10, -4 }, { -2389, 10, -3 }, { -26699, 10, -4 }, { -22617, 10, -4 }, { -6879, 10, -4 }, { 10627, 10, -4 }, { -1584, 10, -4 }, { 11261, 10, -4 }, { -18865, 10, -4 }, { -28904, 10, -4 }, { 14283, 10, -4 }, { 19764, 10, -4 }, { 29529, 10, -4 }, { 1778, 10, -4 }, { -1409, 10, -3 }, { -3302, 10, -4 }, { -19959, 10, -4 }, { 3774, 10, -3 }, { 23691, 10, -4 }, { 35416, 10, -4 }, { 30313, 10, -4 }, { 38667, 10, -4 } }, z { { -11715, 10, -4 }, { -2769, 10, -4 }, { 21596, 10, -4 }, { 9774, 10, -4 }, { 2, 10, -1 }, { -6968, 10, -4 }, { 9007, 10, -4 }, { 8619, 10, -4 }, { 14575, 10, -4 }, { 6387, 10, -4 }, { 86, 10, -3 }, { 6802, 10, -4 }, { 17245, 10, -4 }, { -2131, 10, -4 }, { -181, 10, -4 }, { 13126, 10, -4 }, { 5729, 10, -4 }, { -4085, 10, -4 }, { -4682, 10, -4 }, { -17375, 10, -4 }, { -15731, 10, -4 }, { 871, 10, -3 }, { -10887, 10, -4 }, { -31226, 10, -4 }, { 1866, 10, -4 }, { -7933, 10, -4 }, { -10612, 10, -4 }, { -1341, 10, -4 }, { 3882, 10, -4 }, { 18825, 10, -4 }, { 2515, 10, -3 }, { 14132, 10, -4 }, { 1665, 10, -3 }, { 1281, 10, -4 }, { -9743, 10, -4 }, { -3358, 10, -4 }, { 11386, 10, -4 }, { 19733, 10, -4 }, { 26785, 10, -4 }, { 9999, 10, -4 }, { -8883, 10, -4 }, { 2943, 10, -4 }, { -15886, 10, -4 }, { -16413, 10, -4 }, { -23495, 10, -4 }, { -20457, 10, -4 }, { 16341, 10, -4 }, { -18529, 10, -4 }, { -32712, 10, -4 }, { -33185, 10, -4 }, { -38815, 10, -4 }, { 4183, 10, -4 }, { -13284, 10, -4 }, { -2706, 10, -4 }, { -6651, 10, -4 }, { -18759, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041276D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 503307, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40621, 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 { "10319926 262 9223241745328582879", "10378564 45 18342455898336773134", "10498660 4 18260832639105144602", "10693767 8 17059518265839713998", "10721379 63 18116710716732156754", "11062273 29 17973144146626160495", "11069576 57 16558202496852967382", "11720765 8 18196085535273474074", "11796584 16 11815083091650026410", "1200032 147 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name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5231, 10, -1 }, { 1683, 10, -2 }, { 302, 10, -2 }, { 195, 10, -2 }, { 2271, 10, -2 }, { 113, 10, -2 }, { 93, 10, -2 }, { 1265, 10, -2 }, { 847, 10, -2 }, { -8, 10, -2 }, { 31, 10, -2 }, { -169, 10, -2 }, { -52, 10, -2 }, { 321, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1095199, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2928, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 62, 80, 75, 28, 36, 22, 68, 57, 63, 20, 78, 52, 82, 27, 38, 8, 9, 35, 53, 60, 48, 43, 65, 83, 47, 55, 6, 10, 58, 59, 73, 76, 64, 33, 13, 31, 67, 16, 69, 72, 17, 40, 14, 56, 11, 39, 41, 61, 45, 66, 44, 5, 3, 71, 42, 32, 77, 30, 23, 34, 74, 29, 37, 79, 46, 18, 12, 25, 26, 49, 84, 81, 70, 24, 4, 7, 54, 85, 15, 50, 2, 51, 21, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.57", "10 0.06", "13 0.3", "14 0.57", "15 0.69", "16 0.54", "17 0.09", "18 0.12", "19 0.3", "2 -0.57", "20 0.3", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "4 -0.42", "40 0.37", "47 0.15", "48 0.15", "5 -0.73", "52 0.15", "53 0.15", "6 -0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 5 donor", "6 17 18 22 23 25 26 rings", "6 4 6 15 16 17 18 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 2 } } }