PC-Compounds ::= { { id { id cid 65598 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 40, 40, 41, 41, 43, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 48, 49, 49, 49, 50, 50, 51, 52, 52, 52, 53, 53, 54, 54, 54, 55, 56, 56, 56, 57, 57, 58, 58, 58, 59, 59, 60, 61, 61, 61, 62, 63, 63, 63, 64, 65 }, aid2 { 20, 94, 31, 43, 38, 44, 40, 42, 44, 47, 42, 43, 46, 51, 48, 50, 50, 54, 51, 53, 60, 55, 57, 57, 61, 59, 64, 62, 65, 60, 64, 65, 21, 22, 29, 23, 30, 66, 26, 27, 34, 24, 28, 67, 25, 33, 36, 32, 35, 68, 31, 39, 69, 28, 70, 71, 72, 73, 31, 74, 75, 32, 76, 77, 78, 79, 80, 37, 81, 82, 83, 84, 85, 38, 86, 87, 88, 89, 90, 38, 91, 92, 93, 40, 41, 95, 96, 42, 97, 98, 45, 99, 46, 100, 101, 48, 102, 48, 49, 103, 104, 105, 106, 107, 52, 108, 109, 53, 110, 111, 55, 112, 55, 56, 113, 114, 115, 116, 117, 58, 118, 59, 119, 120, 62, 121, 122, 62, 63, 123, 124, 125, 126, 127, 128, 129 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, 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 } }, stereo { tetrahedral { center 20, above 1, top 21, bottom 22, below 29, parity any, type tetrahedral }, tetrahedral { center 21, above 20, top 23, bottom 30, below 66, parity any, type tetrahedral }, tetrahedral { center 22, above 20, top 26, bottom 27, below 34, parity any, type tetrahedral }, tetrahedral { center 23, above 21, top 24, bottom 28, below 67, parity any, type tetrahedral }, tetrahedral { center 24, above 23, top 25, bottom 33, below 36, parity any, type tetrahedral }, tetrahedral { center 25, above 24, top 32, bottom 35, below 68, parity any, type tetrahedral }, tetrahedral { center 26, above 22, top 31, bottom 39, below 69, parity any, type tetrahedral }, tetrahedral { center 31, above 2, top 26, bottom 29, below 78, parity any, type tetrahedral }, tetrahedral { center 38, above 3, top 35, bottom 37, below 93, parity any, type tetrahedral }, tetrahedral { center 44, above 3, top 5, bottom 45, below 99, parity any, type tetrahedral }, tetrahedral { center 46, above 8, top 45, bottom 48, below 102, parity any, type tetrahedral }, tetrahedral { center 47, above 5, top 48, bottom 49, below 103, parity any, type tetrahedral }, tetrahedral { center 48, above 9, top 46, bottom 47, below 104, parity any, type tetrahedral }, tetrahedral { center 50, above 9, top 10, bottom 52, below 108, parity any, type tetrahedral }, tetrahedral { center 53, above 12, top 52, bottom 55, below 112, parity any, type tetrahedral }, tetrahedral { center 54, above 10, top 55, bottom 56, below 113, parity any, type tetrahedral }, tetrahedral { center 55, above 13, top 53, bottom 54, below 114, parity any, type tetrahedral }, tetrahedral { center 57, above 13, top 14, bottom 58, below 118, parity any, type tetrahedral }, tetrahedral { center 59, above 15, top 58, bottom 62, below 121, parity any, type tetrahedral }, tetrahedral { center 61, above 14, top 62, bottom 63, below 123, parity any, type tetrahedral }, tetrahedral { center 62, above 16, top 59, bottom 61, below 124, parity any, type tetrahedral } }, 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 }, conformers { { x { { 158895, 10, -4 }, { 15844, 10, -3 }, { 141244, 10, -4 }, { 130271, 10, -4 }, { 123923, 10, -4 }, { 113068, 10, -4 }, { 173407, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 150216, 10, -4 }, { 150254, 10, -4 }, { 141536, 10, -4 }, { 141613, 10, -4 }, { 141493, 10, -4 }, { 150493, 10, -4 }, { 143591, 10, -4 }, { 132895, 10, -4 }, { 132934, 10, -4 }, { 15756, 10, -3 }, { 159374, 10, -4 }, { 153474, 10, -4 }, { 159494, 10, -4 }, { 131994, 10, -4 }, { 132857, 10, -4 }, { 150619, 10, -4 }, { 132852, 10, -4 }, { 131868, 10, -4 }, { 141244, 10, -4 }, { 136884, 10, -4 }, { 138942, 10, -4 }, { 126941, 10, -4 }, { 122854, 10, -4 }, { 16844, 10, -3 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 155587, 10, -4 }, { 146971, 10, -4 }, { 155887, 10, -4 }, { 145798, 10, -4 }, { 126794, 10, -4 }, { 130752, 10, -4 }, { 130836, 10, -4 }, { 126824, 10, -4 }, { 162913, 10, -4 }, { 161234, 10, -4 }, { 161397, 10, -4 }, { 165494, 10, -4 }, { 150079, 10, -4 }, { 16559, 10, -3 }, { 161652, 10, -4 }, { 125873, 10, -4 }, { 129971, 10, -4 }, { 129777, 10, -4 }, { 127475, 10, -4 }, { 135936, 10, -4 }, { 156715, 10, -4 }, { 152777, 10, -4 }, { 129731, 10, -4 }, { 127495, 10, -4 }, { 135973, 10, -4 }, { 12971, 10, -3 }, { 125772, 10, -4 }, { 146619, 10, -4 }, { 164252, 10, -4 }, { 141452, 10, -4 }, { 144843, 10, -4 }, { 123852, 10, -4 }, { 171561, 10, -4 }, { 132583, 10, -4 }, { 138689, 10, -4 }, { 134704, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 109893, 10, -4 }, { 103503, 10, -4 }, { 101233, 10, -4 }, { 109703, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 75252, 10, -4 }, { 75062, 10, -4 }, { 66592, 10, -4 }, { 68862, 10, -4 }, { 63301, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 6001, 10, -3 }, { 103312, 10, -4 }, { 45981, 10, -4 }, { 40611, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 40611, 10, -4 }, { 2866, 10, -3 } }, y { { -27596, 10, -4 }, { -57003, 10, -4 }, { 2444, 10, -3 }, { -6944, 10, -3 }, { 2444, 10, -3 }, { -64791, 10, -4 }, { -65721, 10, -4 }, { 5444, 10, -3 }, { 4444, 10, -3 }, { 4444, 10, -3 }, { 5444, 10, -3 }, { 1444, 10, -3 }, { 2444, 10, -3 }, { 2444, 10, -3 }, { 5444, 10, -3 }, { 4444, 10, -3 }, { -56, 10, -3 }, { 6944, 10, -3 }, { 4444, 10, -3 }, { -32562, 10, -4 }, { -22562, 10, -4 }, { -37529, 10, -4 }, { -17529, 10, -4 }, { -7113, 10, -4 }, { -1871, 10, -4 }, { -47255, 10, -4 }, { -32496, 10, -4 }, { -22496, 10, -4 }, { -39262, 10, -4 }, { -17529, 10, -4 }, { -48324, 10, -4 }, { -7113, 10, -4 }, { -1871, 10, -4 }, { -42496, 10, -4 }, { 8979, 10, -4 }, { -12147, 10, -4 }, { 8979, 10, -4 }, { 1444, 10, -3 }, { -54672, 10, -4 }, { -64458, 10, -4 }, { -53606, 10, -4 }, { -62733, 10, -4 }, { -57042, 10, -4 }, { 2944, 10, -3 }, { 3944, 10, -3 }, { 4444, 10, -3 }, { 2944, 10, -3 }, { 3944, 10, -3 }, { 2444, 10, -3 }, { 3944, 10, -3 }, { 5944, 10, -3 }, { 2944, 10, -3 }, { 2444, 10, -3 }, { 3944, 10, -3 }, { 2944, 10, -3 }, { 4444, 10, -3 }, { 2944, 10, -3 }, { 3944, 10, -3 }, { 4444, 10, -3 }, { 944, 10, -3 }, { 2944, 10, -3 }, { 3944, 10, -3 }, { 2444, 10, -3 }, { 5944, 10, -3 }, { 3944, 10, -3 }, { -25724, 10, -4 }, { -14408, 10, -4 }, { 1188, 10, -4 }, { -53049, 10, -4 }, { -31396, 10, -4 }, { -38314, 10, -4 }, { -16661, 10, -4 }, { -23549, 10, -4 }, { -4239, 10, -3 }, { -34267, 10, -4 }, { -2339, 10, -3 }, { -16539, 10, -4 }, { -53512, 10, -4 }, { -8245, 10, -4 }, { -1301, 10, -4 }, { -88, 10, -3 }, { -7731, 10, -4 }, { -37114, 10, -4 }, { -45575, 10, -4 }, { -47877, 10, -4 }, { 7847, 10, -4 }, { 14791, 10, -4 }, { -6789, 10, -4 }, { -15268, 10, -4 }, { -17504, 10, -4 }, { 14791, 10, -4 }, { 7847, 10, -4 }, { 17529, 10, -4 }, { -30716, 10, -4 }, { -70128, 10, -4 }, { -62555, 10, -4 }, { -4823, 10, -3 }, { -51684, 10, -4 }, { 2324, 10, -3 }, { 38363, 10, -4 }, { 45266, 10, -4 }, { 4754, 10, -3 }, { 2324, 10, -3 }, { 3634, 10, -3 }, { 29809, 10, -4 }, { 2134, 10, -3 }, { 1907, 10, -3 }, { 4564, 10, -3 }, { 6564, 10, -3 }, { 23614, 10, -4 }, { 30516, 10, -4 }, { 2134, 10, -3 }, { 4564, 10, -3 }, { 3254, 10, -3 }, { 49809, 10, -4 }, { 4754, 10, -3 }, { 3907, 10, -3 }, { 2324, 10, -3 }, { 38363, 10, -4 }, { 45266, 10, -4 }, { 4754, 10, -3 }, { 1254, 10, -3 }, { 2324, 10, -3 }, { 3634, 10, -3 }, { 29809, 10, -4 }, { 2134, 10, -3 }, { 1907, 10, -3 }, { 5634, 10, -3 }, { 3324, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 20, 21, 22, 23, 24, 25, 26, 31, 38, 44, 46, 47, 48, 50, 53, 54, 55, 57, 59, 61, 62 }, aid2 { 1, 30, 34, 28, 36, 32, 39, 2, 3, 3, 8, 49, 9, 9, 12, 56, 13, 13, 15, 63, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 178, 10, 1 } }, { 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 19 }, { 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 1 }, { 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 17 }, { 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 '00000371F07C3E000000000000000000000000000001820000003468 D1020000000060C00000001A00000800000F54B08003020800000600880220D288000000002000 0000080000004811040200210022500005C0000E2103C0E0FC0F8000000000000000C000060000 30000184000C000000'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 "[3-[5-(4,5-diformyloxy-6-methyl-tetrahydropyran-2-yl)oxy-4 -formyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[16-formyloxy-14-hydroxy-10,13 -dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecah ydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-4-yl] formate" }, { 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 "formic acid [3-[[5-[(4,5-diformyloxy-6-methyl-2-oxanyl)oxy]-4-formyloxy-6-methyl-2-oxanyl ]oxy]-6-[[16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2, 3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]- 2-methyl-4-oxanyl] ester" }, { 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 "[3-[5-(4,5-diformyloxy-6-methyloxan-2-yl)oxy-4-formyloxy-6 -methyloxan-2-yl]oxy-6-[[16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2 H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a] phenanthren-3-yl]oxy]-2-methyloxan-4-yl] formate" }, { 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 "[3-[5-(4,5-diformyloxy-6-methyloxan-2-yl)oxy-4-formyloxy-6 -methyloxan-2-yl]oxy-6-[[16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-f uran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenant hren-3-yl]oxy]-2-methyloxan-4-yl] formate" }, { 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 "[3-[5-(4,5-dimethanoyloxy-6-methyl-oxan-2-yl)oxy-4-methano yloxy-6-methyl-oxan-2-yl]oxy-6-[[16-methanoyloxy-10,13-dimethyl-14-oxidanyl-17 -(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahyd rocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-oxan-4-yl] methanoate" }, { 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 "formic acid [3-[5-(4,5-diformyloxy-6-methyl-tetrahydropyran-2-yl)oxy-4-formyloxy-6-methyl -tetrahydropyran-2-yl]oxy-6-[[16-formyloxy-14-hydroxy-17-(5-keto-2H-furan-3-yl )-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]p henanthren-3-yl]oxy]-2-methyl-tetrahydropyran-4-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60- 24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29 -8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50 )17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DOMHWKQEPDYUQX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "920.40417981" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C46H64O19" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "921.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(C(CC(O1)OC2C(OC(CC2OC=O)OC3C(OC(CC3OC=O)OC4CCC5(C(C4) CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC=O)O)C)C)C)C)OC=O)OC=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(C(CC(O1)OC2C(OC(CC2OC=O)OC3C(OC(CC3OC=O)OC4CCC5(C(C4) CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC=O)O)C)C)C)C)OC=O)OC=O" }, { 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 { 233, 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 "920.40417981" } }, count { heavy-atom 65, atom-chiral 21, atom-chiral-def 0, atom-chiral-undef 21, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }