PC-Compounds ::= { { id { id cid 46904863 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 13, 11, 5, 6, 11, 21, 22, 23, 7, 9, 26, 8, 10, 27, 8, 28, 29, 30, 31, 12, 32, 33, 34, 35, 36, 14, 15, 16, 17, 18, 19, 37, 20, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 21, 48, 21, 49, 24, 50, 25, 51, 25, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 9, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 8, bottom 10, below 27, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 45145, 10, -4 }, { 25495, 10, -4 }, { 25521, 10, -4 }, { -514, 10, -2 }, { 1099, 10, -3 }, { 32681, 10, -4 }, { 9138, 10, -4 }, { 22214, 10, -4 }, { 3544, 10, -4 }, { 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5608, 10, -4 }, { 2714, 10, -3 }, { -4299, 10, -4 }, { 3033, 10, -4 }, { -16052, 10, -4 }, { 1339, 10, -3 }, { -9702, 10, -4 }, { -2155, 10, -3 }, { -13139, 10, -4 }, { -25759, 10, -4 }, { 11011, 10, -4 }, { -12082, 10, -4 }, { -1725, 10, -4 }, { 5274, 10, -4 }, { -16143, 10, -4 }, { -909, 10, -4 }, { -14458, 10, -4 }, { 4171, 10, -4 }, { 18647, 10, -4 }, { 27048, 10, -4 }, { 30607, 10, -4 }, { 39887, 10, -4 }, { 26426, 10, -4 }, { -3551, 10, -4 }, { 13005, 10, -4 }, { 29033, 10, -4 }, { 3667, 10, -3 }, { 20658, 10, -4 }, { 2335, 10, -3 }, { -17838, 10, -4 }, { -13648, 10, -4 }, { -26131, 10, -4 }, { -29393, 10, -4 }, { -5799, 10, -4 }, { -8752, 10, -4 }, { -22184, 10, -4 }, { -30351, 10, -4 }, { -20777, 10, -4 }, { -34115, 10, -4 }, { 19493, 10, -4 }, { -22194, 10, -4 }, { 15596, 10, -4 }, { -25171, 10, -4 }, { 3831, 10, -4 }, { -22154, 10, -4 } }, z { { -2079, 10, -4 }, { 19, 10, -2 }, { -1977, 10, -4 }, { -767, 10, -4 }, { -2826, 10, -4 }, { -4846, 10, -4 }, { -5411, 10, -4 }, { 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"2010.09.21" }, value sval "02CBB61F00000001" }, { 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 { 701896, 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 { 30447, 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 13326846743042326819", "10595046 47 18268994357580331733", "10670039 82 15285631054585039031", "10693767 8 18262231127955375698", "11135609 149 17971162929476926694", "11135609 99 18201438116580145030", "11719270 70 17775849004060646911", "12107183 9 18196663899701088321", "12107698 1 18409728439424778557", "12166972 35 18413389838857580641", "12236239 1 18343585161836128265", "12516196 113 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fvec { { 49279, 10, -2 }, { 1814, 10, -2 }, { 295, 10, -2 }, { 99, 10, -2 }, { 1763, 10, -2 }, { 107, 10, -2 }, { -4, 10, -2 }, { -1113, 10, -2 }, { 254, 10, -2 }, { -464, 10, -2 }, { 49, 10, -2 }, { -64, 10, -2 }, { 4, 10, -2 }, { -69, 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 { 1046709, 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 { 2786, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 12, 20, 18, 6, 17, 15, 26, 11, 13, 2, 9, 8, 21, 25, 22, 14, 24, 4, 19, 7, 16, 27, 29, 31, 5, 10, 28, 23, 3 } } } } }, 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 { "27", "1 -0.43", "11 0.78", "12 -0.14", "13 0.28", "14 -0.15", "15 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.02", "22 -0.3", "23 -0.3", "24 -0.15", "25 -0.15", "3 -0.66", "37 0.15", "38 0.15", "4 0.33", "48 0.15", "49 0.15", "5 0.3", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.3", "9 0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "6", "1 2 acceptor", "1 4 cation", "4 13 16 17 18 hydrophobe", "5 3 5 6 7 8 rings", "5 4 22 23 24 25 rings", "6 12 14 15 19 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }