PC-Compounds ::= { { id { id cid 44464338 }, 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, f, f, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 29, 29, 29, 16, 17, 28, 29, 14, 15, 16, 11, 17, 39, 17, 21, 40, 20, 25, 12, 13, 30, 14, 31, 32, 15, 33, 34, 35, 36, 37, 38, 18, 19, 20, 22, 41, 42, 23, 24, 25, 43, 26, 44, 27, 45, 46, 28, 47, 28, 48 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, 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 { { -86813, 10, -4 }, { -66062, 10, -4 }, { -78299, 10, -4 }, { 61632, 10, -4 }, { -10981, 10, -4 }, { -71555, 10, -4 }, { 40115, 10, -4 }, { 4485, 10, -4 }, { -17216, 10, -4 }, { 66609, 10, -4 }, { 15825, 10, -4 }, { 25665, 10, -4 }, { 22819, 10, -4 }, { 3378, 10, -3 }, { 30836, 10, -4 }, { 53911, 10, -4 }, { -8322, 10, -4 }, { 59941, 10, -4 }, { 64601, 10, -4 }, { 61167, 10, -4 }, { -31027, 10, -4 }, { 70263, 10, -4 }, { -38399, 10, -4 }, { -37274, 10, -4 }, { 71027, 10, -4 }, { -52018, 10, -4 }, { 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-28978, 10, -4 }, { -35969, 10, -4 }, { 5437, 10, -4 }, { -3134, 10, -4 }, { -20906, 10, -4 }, { -29663, 10, -4 }, { 10948, 10, -4 }, { 3302, 10, -4 }, { -15864, 10, -4 }, { -13224, 10, -4 }, { 1276, 10, -4 }, { 13026, 10, -4 }, { 23614, 10, -4 }, { -10547, 10, -4 }, { -4531, 10, -4 }, { 39695, 10, -4 }, { -5233, 10, -4 }, { 536, 10, -4 } }, z { { 5559, 10, -4 }, { 1526, 10, -4 }, { -14145, 10, -4 }, { 9194, 10, -4 }, { -17798, 10, -4 }, { 3831, 10, -4 }, { 3909, 10, -4 }, { -1619, 10, -4 }, { 4745, 10, -4 }, { 10763, 10, -4 }, { -10497, 10, -4 }, { -5613, 10, -4 }, { -1227, 10, -3 }, { 6509, 10, -4 }, { 116, 10, -4 }, { 5596, 10, -4 }, { -6031, 10, -4 }, { 2771, 10, -4 }, { -9945, 10, -4 }, { 12691, 10, -4 }, { 4508, 10, -4 }, { -12319, 10, -4 }, { 16349, 10, -4 }, { -756, 10, -3 }, { -1725, 10, -4 }, { 16122, 10, -4 }, { -7789, 10, -4 }, { 4052, 10, -4 }, { -932, 10, -4 }, { -20274, 10, -4 }, { -13784, 10, -4 }, { -3193, 10, -4 }, { -14636, 10, -4 }, { -20803, 10, -4 }, { 15315, 10, -4 }, { 8971, 10, -4 }, { -1841, 10, -4 }, { 866, 10, -3 }, { 8365, 10, -4 }, { 13903, 10, -4 }, { -18062, 10, -4 }, { 22809, 10, -4 }, { -22151, 10, -4 }, { 25822, 10, -4 }, { -17125, 10, -4 }, { -3056, 10, -4 }, { 25377, 10, -4 }, { -17262, 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 "02A678D200000001" }, { 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 { 810387, 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 { 45725, 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 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"15350500 55 18408602573735606693", "15352257 5 9367340444787755485", "15461852 350 17846777438801736151", "1577012 14 18273209828614415934", "15840311 113 18408606968235873500", "16989713 51 17345463977051867351", "16994733 274 18409724092833518483", "17134984 74 11095888164336484700", "17899979 19 18272938245528052713", "1818759 1 11602813584990649824", "18335252 114 17775571940494954672", "19301679 30 12540961963846830930", "20105231 36 12967122836241869061", "2026 5 10303548190211792196", "20691028 202 18339922740170104596", "21033648 29 18113344106864943819", "21130935 74 18040718060572596491", "21298829 104 18201444649468138073", "21344244 181 9943810001980150572", "21521239 73 11815902258352198918", "23569943 247 9942988653539768836", "23576562 1 17416673838654698237", "312425 54 17095242544369775370", "3178227 256 12324244961852194945", "33532 11 8574708001355187761", "3918712 181 18059005207402512672", "397830 11 17968948611737644122", "406291 66 8502389823341571280", "4073 2 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-2 }, { -252, 10, -2 }, { -381, 10, -2 }, { -3, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { 28, 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 { 114579, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2965, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 12, 50, 70, 27, 24, 53, 75, 38, 44, 77, 68, 28, 49, 60, 48, 26, 58, 29, 69, 33, 6, 18, 67, 64, 61, 52, 43, 57, 54, 79, 4, 56, 51, 55, 42, 76, 17, 63, 34, 15, 73, 7, 13, 19, 74, 45, 72, 66, 36, 41, 21, 35, 9, 5, 46, 65, 3, 59, 62, 31, 16, 40, 78, 8, 20, 30, 11, 25, 71, 23, 10, 32, 22, 14, 2, 39, 37 } } } } }, 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 { "37", "1 -0.34", "10 -0.62", "11 0.3", "14 0.3", "15 0.3", "16 0.54", "17 0.69", "18 0.09", "19 -0.15", "2 -0.34", "20 0.16", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "28 0.08", "29 1.3", "3 -0.34", "39 0.37", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.36", "7 -0.66", "8 -0.73", "9 -0.55" } }, { 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 { 92, 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 10 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 10 18 19 20 22 25 rings", "6 21 23 24 26 27 28 rings", "6 7 11 12 13 14 15 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 } } }