PC-Compounds ::= { { id { id cid 60201112 }, 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, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151 }, element { sn, s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, f, f, f, f, f, f, 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, 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, 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, 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 }, charge { { aid 1, value 4 }, { aid 68, value -1 }, { aid 69, value -1 }, { aid 70, value -1 }, { aid 71, value -1 } } }, bonds { aid1 { 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, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 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, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97 }, aid2 { 43, 44, 68, 72, 45, 46, 68, 73, 47, 48, 69, 74, 49, 50, 69, 75, 51, 52, 70, 76, 53, 54, 70, 77, 55, 56, 71, 78, 57, 58, 71, 79, 59, 80, 81, 60, 82, 83, 61, 84, 85, 62, 86, 87, 63, 88, 89, 64, 90, 91, 65, 92, 93, 66, 94, 95, 67, 96, 97, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 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, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151 }, order { double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, 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, 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 } }, 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, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151 }, conformers { { x { { 37753, 10, -4 }, { 37753, 10, -4 }, { 52753, 10, -4 }, { 56262, 10, -4 }, { 52842, 10, -4 }, { 19696, 10, -4 }, { 27358, 10, -4 }, { 22753, 10, -4 }, { 37753, 10, -4 }, { 109987, 10, -4 }, { 195367, 10, -4 }, { 152677, 10, -4 }, { 152677, 10, -4 }, { 40664, 10, -4 }, { 40664, 10, -4 }, { 152677, 10, -4 }, { 152677, 10, -4 }, { 40664, 10, -4 }, { 30913, 10, -4 }, { 4373, 10, -3 }, { 25672, 10, -4 }, { 56227, 10, -4 }, { 64338, 10, -4 }, { 44642, 10, -4 }, { 75958, 10, -4 }, { 67846, 10, -4 }, { 64373, 10, -4 }, { 65697, 10, -4 }, { 51609, 10, -4 }, { 6693, 10, -3 }, { 0, 10, 0 }, { 3421, 10, -4 }, { 342, 10, -3 }, { 16223, 10, -4 }, { 8562, 10, -4 }, { 19696, 10, -4 }, { 12753, 10, -4 }, { 16326, 10, -4 }, { 32753, 10, -4 }, { 28356, 10, -4 }, { 36521, 10, -4 }, { 26673, 10, -4 }, { 45414, 10, -4 }, { 30093, 10, -4 }, { 62753, 10, -4 }, { 52753, 10, -4 }, { 59682, 10, -4 }, { 56262, 10, -4 }, { 46414, 10, -4 }, { 61502, 10, -4 }, { 12036, 10, -4 }, { 28356, 10, -4 }, { 22358, 10, -4 }, { 36017, 10, -4 }, { 13357, 10, -4 }, { 13357, 10, -4 }, { 42753, 10, -4 }, { 46414, 10, -4 }, { 118648, 10, -4 }, { 204027, 10, -4 }, { 161338, 10, -4 }, { 161338, 10, -4 }, { 49324, 10, -4 }, { 49324, 10, -4 }, { 161338, 10, -4 }, { 161338, 10, -4 }, { 49324, 10, -4 }, { 42753, 10, -4 }, { 46414, 10, -4 }, { 29093, 10, -4 }, { 32753, 10, -4 }, { 34334, 10, -4 }, { 54491, 10, -4 }, { 6611, 10, -3 }, { 59269, 10, -4 }, { 9848, 10, -4 }, { 17959, 10, -4 }, { 22753, 10, -4 }, { 30093, 10, -4 }, { 101327, 10, -4 }, { 109987, 10, -4 }, { 186707, 10, -4 }, { 195367, 10, -4 }, { 144017, 10, -4 }, { 152677, 10, -4 }, { 144017, 10, -4 }, { 152677, 10, -4 }, { 32003, 10, -4 }, { 40664, 10, -4 }, { 32003, 10, -4 }, { 40664, 10, -4 }, { 144017, 10, -4 }, { 152677, 10, -4 }, { 144017, 10, -4 }, { 152677, 10, -4 }, { 32003, 10, -4 }, { 40664, 10, -4 }, { 104427, 10, -4 }, { 95958, 10, -4 }, { 98227, 10, -4 }, { 103787, 10, -4 }, { 109987, 10, -4 }, { 116187, 10, -4 }, { 189807, 10, -4 }, { 181338, 10, -4 }, { 183607, 10, -4 }, { 189167, 10, -4 }, { 195367, 10, -4 }, { 201567, 10, -4 }, { 147117, 10, -4 }, { 138648, 10, -4 }, { 140917, 10, -4 }, { 146477, 10, -4 }, { 152677, 10, -4 }, { 158877, 10, -4 }, { 147117, 10, -4 }, { 138648, 10, -4 }, { 140917, 10, -4 }, { 146477, 10, -4 }, { 152677, 10, -4 }, { 158877, 10, -4 }, { 35103, 10, -4 }, { 26634, 10, -4 }, { 28903, 10, -4 }, { 34464, 10, -4 }, { 40664, 10, -4 }, { 46864, 10, -4 }, { 35103, 10, -4 }, { 26634, 10, -4 }, { 28903, 10, -4 }, { 34464, 10, -4 }, { 40664, 10, -4 }, { 46864, 10, -4 }, { 147117, 10, -4 }, { 138648, 10, -4 }, { 140917, 10, -4 }, { 146477, 10, -4 }, { 152677, 10, -4 }, { 158877, 10, -4 }, { 147117, 10, -4 }, { 138648, 10, -4 }, { 140917, 10, -4 }, { 146477, 10, -4 }, { 152677, 10, -4 }, { 158877, 10, -4 }, { 35103, 10, -4 }, { 26634, 10, -4 }, { 28903, 10, -4 }, { 34464, 10, -4 }, { 40664, 10, -4 }, { 46864, 10, -4 } }, y { { 36114, 10, -4 }, { 18794, 10, -4 }, { 27454, 10, -4 }, { 42851, 10, -4 }, { 48775, 10, -4 }, { 34535, 10, -4 }, { 21266, 10, -4 }, { 44775, 10, -4 }, { 53435, 10, -4 }, { 107625, 10, -4 }, { 107625, 10, -4 }, { 37771, 10, -4 }, { 8434, 10, -3 }, { 105911, 10, -4 }, { 15248, 10, -3 }, { 177479, 10, -4 }, { 130909, 10, -4 }, { 19905, 10, -3 }, { 0, 10, 0 }, { 5977, 10, -4 }, { 4398, 10, -4 }, { 7758, 10, -4 }, { 19343, 10, -4 }, { 19344, 10, -4 }, { 46324, 10, -4 }, { 34739, 10, -4 }, { 54436, 10, -4 }, { 64096, 10, -4 }, { 62863, 10, -4 }, { 50008, 10, -4 }, { 38008, 10, -4 }, { 28612, 10, -4 }, { 43932, 10, -4 }, { 7998, 10, -4 }, { 14428, 10, -4 }, { 27695, 10, -4 }, { 54775, 10, -4 }, { 62435, 10, -4 }, { 54775, 10, -4 }, { 69711, 10, -4 }, { 67523, 10, -4 }, { 50466, 10, -4 }, { 12366, 10, -4 }, { 25222, 10, -4 }, { 27454, 10, -4 }, { 37454, 10, -4 }, { 33454, 10, -4 }, { 52851, 10, -4 }, { 56435, 10, -4 }, { 43775, 10, -4 }, { 28107, 10, -4 }, { 39535, 10, -4 }, { 12605, 10, -4 }, { 26266, 10, -4 }, { 48196, 10, -4 }, { 41354, 10, -4 }, { 62095, 10, -4 }, { 48435, 10, -4 }, { 112625, 10, -4 }, { 112625, 10, -4 }, { 42771, 10, -4 }, { 8934, 10, -3 }, { 110911, 10, -4 }, { 15748, 10, -3 }, { 182479, 10, -4 }, { 135909, 10, -4 }, { 20405, 10, -3 }, { 27454, 10, -4 }, { 41114, 10, -4 }, { 31114, 10, -4 }, { 44775, 10, -4 }, { 9397, 10, -4 }, { 17606, 10, -4 }, { 44588, 10, -4 }, { 56435, 10, -4 }, { 36271, 10, -4 }, { 17848, 10, -4 }, { 54775, 10, -4 }, { 59863, 10, -4 }, { 112625, 10, -4 }, { 97625, 10, -4 }, { 112625, 10, -4 }, { 97625, 10, -4 }, { 42771, 10, -4 }, { 27771, 10, -4 }, { 8934, 10, -3 }, { 7434, 10, -3 }, { 110911, 10, -4 }, { 95911, 10, -4 }, { 15748, 10, -3 }, { 14248, 10, -3 }, { 182479, 10, -4 }, { 167479, 10, -4 }, { 135909, 10, -4 }, { 120909, 10, -4 }, { 20405, 10, -3 }, { 18905, 10, -3 }, { 117994, 10, -4 }, { 115725, 10, -4 }, { 107255, 10, -4 }, { 97625, 10, -4 }, { 91425, 10, -4 }, { 97625, 10, -4 }, { 117994, 10, -4 }, { 115725, 10, -4 }, { 107255, 10, -4 }, { 97625, 10, -4 }, { 91425, 10, -4 }, { 97625, 10, -4 }, { 4814, 10, -3 }, { 45871, 10, -4 }, { 37401, 10, -4 }, { 27771, 10, -4 }, { 21571, 10, -4 }, { 27771, 10, -4 }, { 9471, 10, -3 }, { 9244, 10, -3 }, { 83971, 10, -4 }, { 7434, 10, -3 }, { 6814, 10, -3 }, { 7434, 10, -3 }, { 11628, 10, -3 }, { 114011, 10, -4 }, { 105542, 10, -4 }, { 95911, 10, -4 }, { 89711, 10, -4 }, { 95911, 10, -4 }, { 16285, 10, -3 }, { 16058, 10, -3 }, { 152111, 10, -4 }, { 14248, 10, -3 }, { 13628, 10, -3 }, { 14248, 10, -3 }, { 187848, 10, -4 }, { 185579, 10, -4 }, { 177109, 10, -4 }, { 167479, 10, -4 }, { 161279, 10, -4 }, { 167479, 10, -4 }, { 141279, 10, -4 }, { 139009, 10, -4 }, { 13054, 10, -3 }, { 120909, 10, -4 }, { 114709, 10, -4 }, { 120909, 10, -4 }, { 209419, 10, -4 }, { 20715, 10, -3 }, { 19868, 10, -3 }, { 18905, 10, -3 }, { 18285, 10, -3 }, { 18905, 10, -3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 403, 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 "2021.05.07" }, value ival 62 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, value binary '00000371F07BBFC07800000000008000000000000000000000000000 0000000000000000000000110400400000000000001082000000000A0000000000700000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "stannic;bis(trifluoromethylsulfonyl)azanide;methylsulfinyl methane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "bis(trifluoromethylsulfonyl)azanide;methylsulfinylmethane; tin(4+)" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "bis(trifluoromethylsulfonyl)azanide;methylsulfinylmethane; tin(4+)" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "bis(trifluoromethylsulfonyl)azanide;methylsulfinylmethane; tin(4+)" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "bis(trifluoromethylsulfonyl)azanide;methylsulfinylmethane; tin(4+)" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "stannic;ditriflylazanide;methylsulfinylmethane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/4C2F6NO4S2.9C2H6OS.Sn/c4*3-1(4,5)14(10,11)9-15(12 ,13)2(6,7)8;9*1-4(2)3;/h;;;;9*1-2H3;/q4*-1;;;;;;;;;;+4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IZLRKDUSPVXDMP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1941.696802" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H54F24N4O25S17Sn" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1942.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS (=O)C.CS(=O)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-] S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O) [N-]S(=O)(=O)C(F)(F)F.[Sn+4]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS (=O)C.CS(=O)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-] S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O) [N-]S(=O)(=O)C(F)(F)F.[Sn+4]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 671, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1941.696802" } }, count { heavy-atom 97, 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 14, tautomers -1 } } }