PC-Compounds ::= { { id { id cid 71587314 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137 }, element { si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, si, mg, mg, mg, mg, mg, mg, mg, mg, mg, mg, mg, mg, mg, mg, mg, mg, na, na, na, na, na, na, na, na, na, na, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o }, charge { { aid 28, value 2 }, { aid 29, value 2 }, { aid 30, value 2 }, { aid 31, value 2 }, { aid 32, value 2 }, { aid 33, value 2 }, { aid 34, value 2 }, { aid 35, value 2 }, { aid 36, value 2 }, { aid 37, value 2 }, { aid 38, value 2 }, { aid 39, value 2 }, { aid 40, value 2 }, { aid 41, value 2 }, { aid 42, value 2 }, { aid 43, value 2 }, { aid 44, value 1 }, { aid 45, value 1 }, { aid 46, value 1 }, { aid 47, value 1 }, { aid 48, value 1 }, { aid 49, value 1 }, { aid 50, value 1 }, { aid 51, value 1 }, { aid 52, value 1 }, { aid 53, value 1 }, { aid 54, value -1 }, { aid 55, value -1 }, { aid 56, value -1 }, { aid 57, value -1 }, { aid 58, value -1 }, { aid 59, value -1 }, { aid 60, value -1 }, { aid 61, value -1 }, { aid 62, value -1 }, { aid 63, value -1 }, { aid 64, value -1 }, { aid 65, value -1 }, { aid 66, value -1 }, { aid 67, value -1 }, { aid 68, value -1 }, { aid 69, value -1 }, { aid 70, value -1 }, { aid 71, value -1 }, { aid 108, value -1 }, { aid 109, value -1 }, { aid 110, value -1 }, { aid 111, value -1 }, { aid 112, value -1 }, { aid 113, value -1 }, { aid 114, value -1 }, { aid 115, value -1 }, { aid 116, value -1 }, { aid 117, value -1 }, { aid 118, value -1 }, { aid 119, value -1 }, { aid 120, value -1 }, { aid 121, value -1 }, { aid 122, value -1 }, { aid 123, value -1 }, { aid 124, value -1 }, { aid 125, value -1 }, { aid 126, value -1 }, { aid 127, value -1 }, { aid 128, value -1 }, { aid 129, value -1 }, { aid 130, value -1 }, { aid 131, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 22, 23, 23, 23, 23, 24, 24, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 72, 73, 74, 108, 72, 75, 76, 109, 73, 75, 77, 110, 74, 76, 77, 111, 78, 79, 80, 112, 78, 81, 82, 113, 79, 81, 83, 114, 80, 82, 83, 115, 84, 85, 86, 116, 84, 87, 88, 117, 85, 88, 89, 118, 86, 87, 89, 119, 90, 91, 92, 120, 90, 93, 94, 121, 91, 93, 95, 122, 92, 94, 95, 123, 96, 97, 98, 124, 96, 99, 100, 125, 97, 99, 101, 126, 98, 100, 101, 127, 102, 103, 104, 128, 102, 105, 106, 129, 103, 105, 107, 130, 104, 106, 107, 131, 132, 133, 134, 135, 136, 137 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, double } }, coords { { type { twod, computed, units-unknown }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137 }, conformers { { x { { 16278, 10, -3 }, { 150955, 10, -4 }, { 142799, 10, -4 }, { 146627, 10, -4 }, { 204603, 10, -4 }, { 212965, 10, -4 }, { 196241, 10, -4 }, { 197693, 10, -4 }, { 246426, 10, -4 }, { 260909, 10, -4 }, { 260909, 10, -4 }, { 257477, 10, -4 }, { 146899, 10, -4 }, { 142568, 10, -4 }, { 130744, 10, -4 }, { 128693, 10, -4 }, { 203163, 10, -4 }, { 18789, 10, -3 }, { 186439, 10, -4 }, { 194801, 10, -4 }, { 167511, 10, -4 }, { 184235, 10, -4 }, { 175875, 10, -4 }, { 180369, 10, -4 }, { 866, 10, -3 }, { 45981, 10, -4 }, { 83301, 10, -4 }, { 213263, 10, -4 }, { 194801, 10, -4 }, { 866, 10, -3 }, { 45981, 10, -4 }, { 83301, 10, -4 }, { 194801, 10, -4 }, { 866, 10, -3 }, { 194801, 10, -4 }, { 135955, 10, -4 }, { 179511, 10, -4 }, { 229695, 10, -4 }, { 194801, 10, -4 }, { 189031, 10, -4 }, { 16363, 10, -3 }, { 158848, 10, -4 }, { 83301, 10, -4 }, { 169708, 10, -4 }, { 122087, 10, -4 }, { 19648, 10, -3 }, { 179229, 10, -4 }, { 111962, 10, -4 }, { 203461, 10, -4 }, { 27764, 10, -3 }, { 257479, 10, -4 }, { 219893, 10, -4 }, { 275909, 10, -4 }, { 203461, 10, -4 }, { 203461, 10, -4 }, { 18614, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 91962, 10, -4 }, { 74641, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 203461, 10, -4 }, { 18614, 10, -3 }, { 91962, 10, -4 }, { 74641, 10, -4 }, { 203461, 10, -4 }, { 18614, 10, -3 }, { 18614, 10, -3 }, { 160281, 10, -4 }, { 152896, 10, -4 }, { 155953, 10, -4 }, { 140538, 10, -4 }, { 145866, 10, -4 }, { 139798, 10, -4 }, { 212965, 10, -4 }, { 196241, 10, -4 }, { 197693, 10, -4 }, { 204603, 10, -4 }, { 206749, 10, -4 }, { 187873, 10, -4 }, { 252154, 10, -4 }, { 251253, 10, -4 }, { 24725, 10, -3 }, { 265743, 10, -4 }, { 265737, 10, -4 }, { 262703, 10, -4 }, { 149396, 10, -4 }, { 137573, 10, -4 }, { 136086, 10, -4 }, { 134515, 10, -4 }, { 131724, 10, -4 }, { 121414, 10, -4 }, { 196947, 10, -4 }, { 194801, 10, -4 }, { 203163, 10, -4 }, { 178071, 10, -4 }, { 18789, 10, -3 }, { 186439, 10, -4 }, { 175872, 10, -4 }, { 167513, 10, -4 }, { 171316, 10, -4 }, { 182678, 10, -4 }, { 189026, 10, -4 }, { 175874, 10, -4 }, { 17244, 10, -3 }, { 145955, 10, -4 }, { 213263, 10, -4 }, { 151626, 10, -4 }, { 204603, 10, -4 }, { 220036, 10, -4 }, { 18917, 10, -3 }, { 197692, 10, -4 }, { 236767, 10, -4 }, { 270569, 10, -4 }, { 265909, 10, -4 }, { 252478, 10, -4 }, { 153971, 10, -4 }, { 150187, 10, -4 }, { 130746, 10, -4 }, { 12162, 10, -3 }, { 210234, 10, -4 }, { 187889, 10, -4 }, { 179368, 10, -4 }, { 194801, 10, -4 }, { 15885, 10, -3 }, { 193894, 10, -4 }, { 166217, 10, -4 }, { 18903, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 91962, 10, -4 }, { 74641, 10, -4 } }, y { { 128712, 10, -4 }, { 116886, 10, -4 }, { 130512, 10, -4 }, { 13304, 10, -3 }, { 134229, 10, -4 }, { 119746, 10, -4 }, { 119746, 10, -4 }, { 115395, 10, -4 }, { 110781, 10, -4 }, { 102419, 10, -4 }, { 119143, 10, -4 }, { 99377, 10, -4 }, { 92249, 10, -4 }, { 76096, 10, -4 }, { 87923, 10, -4 }, { 83821, 10, -4 }, { 198579, 10, -4 }, { 194228, 10, -4 }, { 198579, 10, -4 }, { 213063, 10, -4 }, { 69997, 10, -4 }, { 69994, 10, -4 }, { 84479, 10, -4 }, { 85396, 10, -4 }, { 114031, 10, -4 }, { 126531, 10, -4 }, { 114031, 10, -4 }, { 149229, 10, -4 }, { 273063, 10, -4 }, { 139031, 10, -4 }, { 151531, 10, -4 }, { 139031, 10, -4 }, { 0, 10, 0 }, { 164031, 10, -4 }, { 248063, 10, -4 }, { 108226, 10, -4 }, { 124229, 10, -4 }, { 115263, 10, -4 }, { 25, 10, -1 }, { 100396, 10, -4 }, { 96728, 10, -4 }, { 54998, 10, -4 }, { 164031, 10, -4 }, { 203062, 10, -4 }, { 102925, 10, -4 }, { 57744, 10, -4 }, { 179229, 10, -4 }, { 79343, 10, -4 }, { 228063, 10, -4 }, { 97936, 10, -4 }, { 82056, 10, -4 }, { 194097, 10, -4 }, { 127804, 10, -4 }, { 3, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 144031, 10, -4 }, { 144031, 10, -4 }, { 156531, 10, -4 }, { 156531, 10, -4 }, { 144031, 10, -4 }, { 144031, 10, -4 }, { 169031, 10, -4 }, { 169031, 10, -4 }, { 253063, 10, -4 }, { 253063, 10, -4 }, { 169031, 10, -4 }, { 169031, 10, -4 }, { 278063, 10, -4 }, { 278063, 10, -4 }, { 3, 10, 0 }, { 119385, 10, -4 }, { 133218, 10, -4 }, { 135539, 10, -4 }, { 12053, 10, -3 }, { 124179, 10, -4 }, { 139873, 10, -4 }, { 129401, 10, -4 }, { 129401, 10, -4 }, { 125848, 10, -4 }, { 116718, 10, -4 }, { 110627, 10, -4 }, { 114918, 10, -4 }, { 103978, 10, -4 }, { 119143, 10, -4 }, { 99775, 10, -4 }, { 94054, 10, -4 }, { 110781, 10, -4 }, { 108429, 10, -4 }, { 82922, 10, -4 }, { 9475, 10, -3 }, { 91211, 10, -4 }, { 79869, 10, -4 }, { 74045, 10, -4 }, { 90428, 10, -4 }, { 18946, 10, -3 }, { 195552, 10, -4 }, { 208235, 10, -4 }, { 193752, 10, -4 }, { 204681, 10, -4 }, { 208235, 10, -4 }, { 65168, 10, -4 }, { 79652, 10, -4 }, { 80172, 10, -4 }, { 7875, 10, -3 }, { 79936, 10, -4 }, { 94139, 10, -4 }, { 1313, 10, -2 }, { 108226, 10, -4 }, { 159229, 10, -4 }, { 1417, 10, -2 }, { 144229, 10, -4 }, { 112675, 10, -4 }, { 126817, 10, -4 }, { 105395, 10, -4 }, { 108192, 10, -4 }, { 105007, 10, -4 }, { 127803, 10, -4 }, { 90716, 10, -4 }, { 99318, 10, -4 }, { 5, 10, 0 }, { 97923, 10, -4 }, { 76752, 10, -4 }, { 191508, 10, -4 }, { 184228, 10, -4 }, { 20565, 10, -3 }, { 223063, 10, -4 }, { 64998, 10, -4 }, { 67404, 10, -4 }, { 87069, 10, -4 }, { 90396, 10, -4 }, { 119031, 10, -4 }, { 109031, 10, -4 }, { 131531, 10, -4 }, { 121531, 10, -4 }, { 119031, 10, -4 }, { 109031, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 207, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 84 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '0000037100003FFC0000200000000000000000000000000000002448 912240000000000000000000000000400000000000000000000000000000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexadecamagnesium;decasodium;dioxosilane;1,3,5,7-tetraoxid o-2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrasilatricyclo[3.3.1.13,7]decane;octadecaflu oride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexadecamagnesium;decasodium;dioxosilane;1,3,5,7-tetraoxid o-2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrasilatricyclo[3.3.1.13,7]decane;octadecaflu oride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexadecamagnesium;decasodium;dioxosilane;1,3,5,7-tetraoxid o-2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrasilatricyclo[3.3.1.13,7]decane; octadecafluoride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexadecamagnesium;decasodium;dioxosilane;1,3,5,7-tetraoxid o-2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrasilatricyclo[3.3.1.13,7]decane;octadecaflu oride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexadecamagnesium;decasodium;bis(oxidanylidene)silane;1,3, 5,7-tetrakis(oxidanidyl)-2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrasilatricyclo[3.3.1. 13,7]decane;octadecafluoride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexadecamagnesium;decasodium;diketosilane;1,3,5,7-tetraoxi do-2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrasilatricyclo[3.3.1.13,7]decane;octadecafl uoride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/18FH.16Mg.10Na.6O10Si4.3O2Si/c;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;;6*1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;3*1-3-2/h 18*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;16*+2;10*+1;6*-4;; ;/p-18" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AZJYLVAUMGUUBL-UHFFFAOYSA-A" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2770.668913" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "F18Mg16Na10O66Si27" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2775.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O- ][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3(O[Si](O1) (O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-] )[O-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3( O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].O=[Si]=O.O=[Si]=O.O=[Si]=O.[F-].[F-].[F- ].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[ Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Mg+2].[Mg+2].[Mg+2 ].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2] .[Mg+2].[Mg+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O- ][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3(O[Si](O1) (O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-] )[O-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3( O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].O=[Si]=O.O=[Si]=O.O=[Si]=O.[F-].[F-].[F- ].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[ Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Mg+2].[Mg+2].[Mg+2 ].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2] .[Mg+2].[Mg+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 988, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2766.670998" } }, count { heavy-atom 137, 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 53, tautomers -1 } } }