PC-Compounds ::= { { id { id cid 52062135 }, 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 }, element { cl, o, n, n, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 14, 15, 7, 8, 12, 9, 10, 11, 6, 14, 15, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 13, 32, 33, 14, 30, 31, 34, 35, 36, 16, 17, 18, 19, 37, 20, 38, 21, 39, 21, 40 }, order { 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, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 66835, 10, -4 }, { 7673, 10, -4 }, { -23289, 10, -4 }, { -48686, 10, -4 }, { 2543, 10, -4 }, { 15423, 10, -4 }, { -33667, 10, -4 }, { -29376, 10, -4 }, { -426, 10, -2 }, { -383, 10, -2 }, { -57187, 10, -4 }, { -14804, 10, -4 }, { -68404, 10, -4 }, { -1584, 10, -4 }, { 17995, 10, -4 }, { 29777, 10, -4 }, { 40864, 10, -4 }, { 30152, 10, -4 }, { 52324, 10, -4 }, { 41612, 10, -4 }, { 52697, 10, -4 }, { -28998, 10, -4 }, { -39813, 10, -4 }, { -35311, 10, -4 }, { -21626, 10, -4 }, { -50217, 10, -4 }, { -36736, 10, -4 }, { -32126, 10, -4 }, { -42969, 10, -4 }, { -19782, 10, -4 }, { -12461, 10, -4 }, { -51432, 10, -4 }, { -61757, 10, -4 }, { -75844, 10, -4 }, { -73561, 10, -4 }, { -64895, 10, -4 }, { 40795, 10, -4 }, { 21718, 10, -4 }, { 60889, 10, -4 }, { 41766, 10, -4 } }, y { { 23224, 10, -4 }, { -6054, 10, -4 }, { -4303, 10, -4 }, { 5347, 10, -4 }, { -25444, 10, -4 }, { -22038, 10, -4 }, { 595, 10, -4 }, { -99, 10, -2 }, { 10954, 10, -4 }, { 468, 10, -4 }, { 15241, 10, -4 }, { -1421, 10, -3 }, { 19821, 10, -4 }, { -15835, 10, -4 }, { -10658, 10, -4 }, { -2484, 10, -4 }, { -6401, 10, -4 }, { 9383, 10, -4 }, { 1548, 10, -4 }, { 17332, 10, -4 }, { 13414, 10, -4 }, { 5378, 10, -4 }, { -771, 10, -3 }, { -18844, 10, -4 }, { -12921, 10, -4 }, { 13775, 10, -4 }, { 19946, 10, -4 }, { 8764, 10, -4 }, { -4275, 10, -4 }, { -23948, 10, -4 }, { -10978, 10, -4 }, { 23938, 10, -4 }, { 10693, 10, -4 }, { 25371, 10, -4 }, { 11349, 10, -4 }, { 26592, 10, -4 }, { -15609, 10, -4 }, { 12767, 10, -4 }, { -1627, 10, -4 }, { 26554, 10, -4 } }, z { { 1221, 10, -4 }, { -714, 10, -3 }, { -5589, 10, -4 }, { 4294, 10, -4 }, { 2767, 10, -4 }, { 6458, 10, -4 }, { -14744, 10, -4 }, { 6541, 10, -4 }, { -7832, 10, -4 }, { 13449, 10, -4 }, { 10886, 10, -4 }, { -12185, 10, -4 }, { 1719, 10, -4 }, { -5164, 10, -4 }, { 443, 10, -4 }, { 631, 10, -4 }, { 8135, 10, -4 }, { -6693, 10, -4 }, { 8318, 10, -4 }, { -651, 10, -3 }, { 996, 10, -4 }, { -23443, 10, -4 }, { -18478, 10, -4 }, { 4195, 10, -4 }, { 13682, 10, -4 }, { -15175, 10, -4 }, { -5506, 10, -4 }, { 17158, 10, -4 }, { 22167, 10, -4 }, { -13079, 10, -4 }, { -22417, 10, -4 }, { 14297, 10, -4 }, { 19762, 10, -4 }, { 7543, 10, -4 }, { -293, 10, -3 }, { -6129, 10, -4 }, { 13917, 10, -4 }, { -12657, 10, -4 }, { 1421, 10, -3 }, { -12263, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031A67B700000001" }, { 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 { 337651, 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 { 25375, 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 17967254199957736081", "10498660 4 16917064447742937771", "10670039 82 16845022216423356369", "12236239 1 18201715150112057479", "12390115 104 18338806713871037558", "12555020 224 10591756585121348405", "12596602 18 18186803582216883369", "12633257 1 16371016242650329777", "12760667 363 9079115575163561949", "12892183 10 16443334330575796975", "13583140 156 15719932731539618110", "13631057 29 18197769098351010311", "13685833 64 8430310234438029797", "13785724 45 17976532815999033250", "14123256 34 8646768910950015449", "14178342 30 14563083655608370095", "1420 369 12035451640221234265", "14251764 75 17898301756038924404", "14341114 176 17385723569547466068", "14576447 43 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{ 91, 10, -2 }, { 3, 10, -2 }, { -93, 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 { 852444, 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 { 2346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 18, 23, 27, 29, 30, 5, 10, 21, 32, 16, 19, 15, 13, 11, 6, 25, 22, 20, 4, 28, 3, 24, 14, 17, 2, 7, 26, 12, 8, 9 } } } } }, 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 -0.18", "10 0.27", "11 0.27", "12 0.45", "14 0.3", "15 0.43", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 0.18", "3 -0.81", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "5 -0.34", "6 -0.34", "7 0.27", "8 0.27", "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 { 52, 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 { "5", "1 3 cation", "1 4 cation", "5 2 5 6 14 15 rings", "6 16 17 18 19 20 21 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 1 } } }