PC-Compounds ::= { { id { id cid 68516607 }, 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 }, element { 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 25, 26, 7, 8, 11, 9, 10, 35, 11, 12, 11, 14, 12, 15, 36, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 14, 16, 17, 18, 37, 38, 19, 39, 20, 40, 21, 22, 20, 41, 42, 23, 43, 24, 44, 25, 45, 25, 46, 47, 48, 49 }, order { 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 49 }, conformers { { x { { -70841, 10, -4 }, { 34884, 10, -4 }, { 52216, 10, -4 }, { 13162, 10, -4 }, { 32189, 10, -4 }, { -8706, 10, -4 }, { 48273, 10, -4 }, { 29278, 10, -4 }, { 57743, 10, -4 }, { 3943, 10, -3 }, { 26318, 10, -4 }, { 5272, 10, -4 }, { 10066, 10, -4 }, { 24021, 10, -4 }, { -14384, 10, -4 }, { 1622, 10, -4 }, { 29194, 10, -4 }, { -29398, 10, -4 }, { 7062, 10, -4 }, { 20864, 10, -4 }, { -35994, 10, -4 }, { -36729, 10, -4 }, { -49921, 10, -4 }, { -50657, 10, -4 }, { -57253, 10, -4 }, { -77711, 10, -4 }, { 52698, 10, -4 }, { 47557, 10, -4 }, { 26372, 10, -4 }, { 20322, 10, -4 }, { 59811, 10, -4 }, { 67316, 10, -4 }, { 35457, 10, -4 }, { 40945, 10, -4 }, { 58745, 10, -4 }, { -14432, 10, -4 }, { -10973, 10, -4 }, { -11142, 10, -4 }, { -9188, 10, -4 }, { 39963, 10, -4 }, { 579, 10, -4 }, { 25192, 10, -4 }, { -30386, 10, -4 }, { -31711, 10, -4 }, { -55005, 10, -4 }, { -55727, 10, -4 }, { -88424, 10, -4 }, { -76047, 10, -4 }, { -75218, 10, -4 } }, y { { -574, 10, -3 }, { -12739, 10, -4 }, { -35303, 10, -4 }, { -4284, 10, -4 }, { 10451, 10, -4 }, { 4382, 10, -4 }, { -11168, 10, -4 }, { -26285, 10, -4 }, { -21894, 10, -4 }, { -36479, 10, -4 }, { -1674, 10, -4 }, { 6625, 10, -4 }, { 19682, 10, -4 }, { 2113, 10, -3 }, { -869, 10, -3 }, { 3092, 10, -3 }, { 34048, 10, -4 }, { -7908, 10, -4 }, { 43712, 10, -4 }, { 45275, 10, -4 }, { -4241, 10, -4 }, { -10847, 10, -4 }, { -3516, 10, -4 }, { -10123, 10, -4 }, { -6457, 10, -4 }, { -8879, 10, -4 }, { -1433, 10, -4 }, { -11839, 10, -4 }, { -28676, 10, -4 }, { -27104, 10, -4 }, { -20143, 10, -4 }, { -21215, 10, -4 }, { -4658, 10, -3 }, { -35176, 10, -4 }, { -42178, 10, -4 }, { 1146, 10, -3 }, { -13998, 10, -4 }, { -14705, 10, -4 }, { 30161, 10, -4 }, { 35542, 10, -4 }, { 52422, 10, -4 }, { 55226, 10, -4 }, { -1927, 10, -4 }, { -13694, 10, -4 }, { -653, 10, -4 }, { -12529, 10, -4 }, { -7801, 10, -4 }, { -19283, 10, -4 }, { -1813, 10, -4 } }, z { { 2392, 10, -4 }, { -608, 10, -4 }, { 1716, 10, -4 }, { 124, 10, -4 }, { -1112, 10, -4 }, { 827, 10, -4 }, { 5233, 10, -4 }, { -109, 10, -4 }, { -134, 10, -4 }, { -5273, 10, -4 }, { -519, 10, -4 }, { 161, 10, -4 }, { -411, 10, -4 }, { -1056, 10, -4 }, { 1438, 10, -4 }, { -358, 10, -4 }, { -1641, 10, -4 }, { 1697, 10, -4 }, { -952, 10, -4 }, { -1593, 10, -4 }, { 13428, 10, -4 }, { -98, 10, -2 }, { 13663, 10, -4 }, { -9565, 10, -4 }, { 2165, 10, -4 }, { -9714, 10, -4 }, { 2819, 10, -4 }, { 16164, 10, -4 }, { 102, 10, -2 }, { -639, 10, -3 }, { -10768, 10, -4 }, { 5148, 10, -4 }, { -3794, 10, -4 }, { -16063, 10, -4 }, { -2036, 10, -4 }, { -3653, 10, -4 }, { 1042, 10, -3 }, { -7151, 10, -4 }, { 268, 10, -4 }, { -2147, 10, -4 }, { -882, 10, -4 }, { -205, 10, -3 }, { 22446, 10, -4 }, { -19011, 10, -4 }, { 22829, 10, -4 }, { -18846, 10, -4 }, { -7723, 10, -4 }, { -12704, 10, -4 }, { -17703, 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 "04157AFF00000001" }, { 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 { 949331, 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 { 45703, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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18335702689772079034", "77188 2 18410293571633653556", "9841814 1 18114167658137616056", "9971528 1 18412539933480184912", "9981440 41 17546723111308552665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50429, 10, -2 }, { 1547, 10, -2 }, { 52, 10, -1 }, { 89, 10, -2 }, { 2605, 10, -2 }, { 489, 10, -2 }, { -1, 10, -1 }, { -1419, 10, -2 }, { 93, 10, -2 }, { -1069, 10, -2 }, { 61, 10, -2 }, { 12, 10, -1 }, { -2, 10, -1 }, { -43, 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 { 1093222, 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 { 2737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 14, 13, 16, 6, 19, 18, 15, 9, 7, 10, 11, 8, 12, 2, 3, 5, 4 } } } } }, 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 { "35", "1 -0.36", "10 0.27", "11 0.72", "12 0.41", "14 0.31", "15 0.51", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "3 -0.9", "35 0.36", "36 0.4", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "6 -0.87", "7 0.37", "8 0.37", "9 0.27" } }, { 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 { 62, 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 { "9", "1 1 acceptor", "1 3 cation", "1 3 donor", "1 6 donor", "4 2 4 5 11 cation", "6 13 14 16 17 19 20 rings", "6 18 21 22 23 24 25 rings", "6 2 3 7 8 9 10 rings", "6 4 5 11 12 13 14 rings" } } }, count { heavy-atom 26, 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 3 } } }