PC-Compounds ::= { { id { id cid 60167801 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 27, 56, 10, 11, 13, 12, 14, 41, 14, 20, 16, 19, 20, 21, 8, 9, 12, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 42, 43, 21, 22, 19, 44, 45, 23, 46, 47, 48, 49, 24, 25, 26, 27, 28, 50, 29, 51, 52, 53, 29, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 { { -26723, 10, -4 }, { 43639, 10, -4 }, { -4809, 10, -4 }, { -26078, 10, -4 }, { 73036, 10, -4 }, { -42907, 10, -4 }, { 16626, 10, -4 }, { 23582, 10, -4 }, { 22092, 10, -4 }, { 38786, 10, -4 }, { 37286, 10, -4 }, { 1486, 10, -4 }, { 56906, 10, -4 }, { -17653, 10, -4 }, { 66959, 10, 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10, -4 }, { 1744, 10, -4 }, { -4271, 10, -4 }, { 15446, 10, -4 }, { -6133, 10, -4 }, { -4599, 10, -4 }, { 27164, 10, -4 }, { -8235, 10, -4 }, { -8385, 10, -4 }, { 6809, 10, -4 }, { 27738, 10, -4 }, { 38623, 10, -4 }, { -4106, 10, -4 }, { -14167, 10, -4 }, { -4518, 10, -4 }, { -24638, 10, -4 }, { -14055, 10, -4 }, { -14991, 10, -4 }, { -25051, 10, -4 }, { 10919, 10, -4 }, { -13267, 10, -4 }, { -17251, 10, -4 }, { 2019, 10, -4 }, { 18634, 10, -4 }, { -1726, 10, -4 }, { -18001, 10, -4 }, { 13619, 10, -4 }, { 1839, 10, -3 }, { -5749, 10, -4 }, { -1983, 10, -4 }, { 22725, 10, -4 }, { -5865, 10, -4 }, { -3351, 10, -4 }, { -9677, 10, -4 }, { -9978, 10, -4 }, { 36491, 10, -4 }, { 35422, 10, -4 }, { 43098, 10, -4 }, { 46486, 10, -4 }, { 3241, 10, -4 }, { -32569, 10, -4 }, { -4165, 10, -4 }, { -21092, 10, -4 }, { -15314, 10, -4 }, { -33207, 10, -4 }, { -17644, 10, -4 } }, z { { 17285, 10, -4 }, { -3451, 10, -4 }, { -8338, 10, -4 }, { -4781, 10, -4 }, { 18338, 10, -4 }, { 6911, 10, -4 }, { -12162, 10, -4 }, { -15634, 10, -4 }, { 1131, 10, -4 }, { -15964, 10, -4 }, { 708, 10, -4 }, { -1147, 10, -3 }, { 482, 10, -4 }, { -3193, 10, -4 }, { -8943, 10, -4 }, { 13877, 10, -4 }, { 324, 10, -3 }, { -4743, 10, -4 }, { 8886, 10, -4 }, { 436, 10, -4 }, { 8139, 10, -4 }, { 4958, 10, -4 }, { -1067, 10, -4 }, { 8552, 10, -4 }, { -12371, 10, -4 }, { 6869, 10, -4 }, { 20794, 10, -4 }, { -14055, 10, -4 }, { -4435, 10, -4 }, { -20022, 10, -4 }, { -25367, 10, -4 }, { -8213, 10, -4 }, { 9257, 10, -4 }, { 3605, 10, -4 }, { -24449, 10, -4 }, { -1753, 10, -3 }, { 10643, 10, -4 }, { -6323, 10, -4 }, { -3822, 10, -4 }, { -21051, 10, -4 }, { -121, 10, -2 }, { -19614, 10, -4 }, { 21751, 10, -4 }, { -11909, 10, -4 }, { 12678, 10, -4 }, { 13361, 10, -4 }, { 9885, 10, -4 }, { -4736, 10, -4 }, { 11194, 10, -4 }, { -19971, 10, -4 }, { 14255, 10, -4 }, { 25494, 10, -4 }, { 28328, 10, -4 }, { -22857, 10, -4 }, { -575, 10, -3 }, { 25427, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0396167900000004" }, { 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 { 1017143, 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 { 55963, 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 { "10 15 18131624600510696688", "11200772 48 13767929039491043817", "11273773 118 11815901136870056897", "11315181 36 18260552229491449629", "11646440 116 16917347031285389208", "1200032 147 9799424337937460957", "12166972 35 17822012050928322461", "12202916 173 18342455976448843839", "12218070 45 16701167742027523863", "12838863 1 18336822100121506935", "13560911 23 18410290281657225792", "13631057 29 18408322176827056649", "13740195 50 18410849989785245616", "13782708 43 18272374148722767910", "14068700 675 18259704518705952605", "14844126 61 18341898481171647753", "14849402 71 15194990726432784010", "15064981 113 16226864728237723703", "15183329 4 15068613903133227562", "15188451 53 18334009506020833292", "15350500 16 18272080656797361183", "15510800 12 18336840765764330771", "1768 4 16415183621329270498", "17686467 74 18335983151606772292", "17913733 40 17060060316002490862", "19611394 137 18272651277255709624", "21130935 74 18200312109789782030", "21987483 16 17912352427540083675", "2303208 19 17489038054686550684", "23389318 12 17458349659101269702", "23522609 53 17751671796060563060", "23559900 14 17897163740139621781", "249057 25 17968389978822474028", "25025965 108 18201422658724601159", "255183 313 17060335261990569622", "2747138 104 18202844357834651916", "2838139 119 12895063016883243594", "3383291 50 18410856594148273475", "3504750 166 17680136392630226316", "397830 11 18130217246928134280", "4073 2 18270127790532354796", "4403749 210 18130777937058805876", "484985 159 17750252416895443467", "5104073 3 17844815789234319858", "57035037 87 15984828083164992201", "59682541 35 17988635329468766298", "9896288 288 18200032820112460089", "9953998 17 17704076175207634753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56603, 10, -2 }, { 2293, 10, -2 }, { 294, 10, -2 }, { 161, 10, -2 }, { 3209, 10, -2 }, { 253, 10, -2 }, { 32, 10, -2 }, { -1612, 10, -2 }, { 337, 10, -2 }, { -58, 10, -1 }, { 7, 10, -1 }, { 23, 10, -2 }, { -73, 10, -2 }, { -8, 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 { 1219788, 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 { 3082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 99, 88, 17, 70, 89, 11, 7, 126, 23, 78, 125, 64, 60, 72, 130, 103, 63, 58, 47, 122, 109, 54, 71, 82, 118, 74, 114, 100, 38, 97, 86, 116, 105, 133, 115, 31, 108, 75, 81, 59, 96, 113, 127, 15, 134, 129, 34, 67, 13, 44, 76, 137, 46, 66, 2, 80, 45, 93, 94, 51, 90, 3, 35, 21, 57, 95, 132, 14, 30, 53, 136, 50, 61, 65, 56, 87, 29, 48, 9, 102, 131, 79, 19, 110, 124, 18, 85, 22, 1, 120, 6, 8, 24, 73, 123, 119, 16, 91, 10, 84, 43, 42, 27, 106, 101, 12, 36, 98, 5, 69, 121, 83, 32, 117, 112, 33, 28, 52, 111, 20, 49, 37, 92, 41, 135, 25, 128, 107, 39, 77, 26, 40, 62, 68, 55, 104 } } } } }, 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 { "36", "1 -0.68", "10 0.37", "11 0.37", "12 0.37", "13 0.1", "14 0.41", "15 -0.15", "16 0.16", "17 -0.14", "18 -0.15", "19 0.16", "2 -0.84", "20 0.62", "21 0.16", "22 0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.42", "28 -0.15", "29 -0.15", "3 -0.87", "4 -0.62", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "50 0.15", "51 0.15", "54 0.15", "55 0.15", "56 0.4", "6 -0.62" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 cation", "1 3 donor", "1 5 acceptor", "3 3 4 14 cation", "3 4 6 20 cation", "6 2 7 8 9 10 11 rings", "6 23 24 25 26 28 29 rings", "6 4 6 14 17 20 21 rings", "6 5 13 15 16 18 19 rings" } } }, count { heavy-atom 29, 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 } } }