PC-Compounds ::= { { id { id cid 75243596 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 30, 30, 31, 31, 31, 32, 32, 32, 33, 35, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 42, 44, 44, 44, 45, 45, 46, 48, 48, 49, 49, 50, 50, 51, 51, 51, 53, 53, 53, 54, 54, 54, 55, 55, 56, 56, 57, 58, 58, 59, 59, 60, 61, 61, 62, 62, 64, 64, 65, 65, 66, 67, 67, 68, 68, 69, 69, 70, 70, 72, 73, 73, 74, 75, 75, 76, 76 }, aid2 { 29, 34, 36, 43, 52, 119, 47, 52, 57, 63, 126, 63, 71, 130, 72, 74, 76, 136, 25, 34, 81, 28, 29, 83, 33, 35, 87, 31, 43, 90, 36, 41, 95, 39, 57, 100, 47, 53, 107, 62, 72, 123, 73, 74, 129, 75, 134, 135, 26, 29, 77, 27, 78, 79, 30, 35, 32, 36, 80, 33, 38, 34, 37, 82, 40, 84, 85, 42, 86, 52, 88, 89, 45, 92, 43, 44, 91, 48, 49, 47, 51, 93, 46, 94, 50, 96, 97, 46, 98, 99, 55, 101, 56, 102, 58, 59, 103, 104, 105, 54, 63, 106, 61, 108, 109, 60, 110, 60, 111, 62, 64, 112, 65, 113, 114, 67, 68, 115, 116, 66, 117, 66, 118, 120, 69, 121, 70, 122, 71, 124, 71, 125, 73, 127, 128, 75, 76, 131, 132, 133 }, order { double, double, double, double, single, single, double, double, double, single, single, double, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 25, above 15, top 26, bottom 29, below 77, parity any, type tetrahedral }, tetrahedral { center 28, above 16, top 32, bottom 36, below 80, parity any, type tetrahedral }, tetrahedral { center 31, above 18, top 34, bottom 37, below 82, parity any, type tetrahedral }, tetrahedral { center 39, above 20, top 43, bottom 44, below 91, parity any, type tetrahedral }, tetrahedral { center 41, above 19, top 47, bottom 51, below 93, parity any, type tetrahedral }, tetrahedral { center 53, above 21, top 54, bottom 63, below 106, parity any, type tetrahedral }, tetrahedral { center 75, above 24, top 74, bottom 76, below 131, 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, 130, 131, 132, 133, 134, 135, 136 }, conformers { { x { { 127942, 10, -4 }, { 155263, 10, -4 }, { 100622, 10, -4 }, { 150577, 10, -4 }, { 172583, 10, -4 }, { 73301, 10, -4 }, { 181244, 10, -4 }, { 123256, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 95936, 10, -4 }, { 68615, 10, -4 }, { 51295, 10, -4 }, { 145263, 10, -4 }, { 117942, 10, -4 }, { 112194, 10, -4 }, { 172583, 10, -4 }, { 90622, 10, -4 }, { 133256, 10, -4 }, { 63301, 10, -4 }, { 105936, 10, -4 }, { 78615, 10, -4 }, { 51295, 10, -4 }, { 136603, 10, -4 }, { 136603, 10, -4 }, { 127942, 10, -4 }, { 109282, 10, -4 }, { 127942, 10, -4 }, { 126912, 10, -4 }, { 163923, 10, -4 }, { 109282, 10, -4 }, { 117127, 10, -4 }, { 155263, 10, -4 }, { 118864, 10, -4 }, { 100622, 10, -4 }, { 163923, 10, -4 }, { 13359, 10, -3 }, { 141917, 10, -4 }, { 100622, 10, -4 }, { 81962, 10, -4 }, { 11402, 10, -3 }, { 150577, 10, -4 }, { 141917, 10, -4 }, { 130484, 10, -4 }, { 120698, 10, -4 }, { 73301, 10, -4 }, { 100622, 10, -4 }, { 91962, 10, -4 }, { 150577, 10, -4 }, { 81962, 10, -4 }, { 172583, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 91962, 10, -4 }, { 83301, 10, -4 }, { 123256, 10, -4 }, { 150577, 10, -4 }, { 159237, 10, -4 }, { 83301, 10, -4 }, { 45981, 10, -4 }, { 114596, 10, -4 }, { 45981, 10, -4 }, { 159237, 10, -4 }, { 167897, 10, -4 }, { 167897, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 95936, 10, -4 }, { 87276, 10, -4 }, { 68615, 10, -4 }, { 59955, 10, -4 }, { 59955, 10, -4 }, { 141972, 10, -4 }, { 138723, 10, -4 }, { 142708, 10, -4 }, { 114651, 10, -4 }, { 150632, 10, -4 }, { 163923, 10, -4 }, { 123312, 10, -4 }, { 115388, 10, -4 }, { 111403, 10, -4 }, { 117586, 10, -4 }, { 10603, 10, -3 }, { 161803, 10, -4 }, { 157817, 10, -4 }, { 177953, 10, -4 }, { 136547, 10, -4 }, { 139657, 10, -4 }, { 87331, 10, -4 }, { 107953, 10, -4 }, { 95991, 10, -4 }, { 139796, 10, -4 }, { 135811, 10, -4 }, { 134624, 10, -4 }, { 118772, 10, -4 }, { 138626, 10, -4 }, { 105991, 10, -4 }, { 91962, 10, -4 }, { 75762, 10, -4 }, { 81962, 10, -4 }, { 88162, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 91962, 10, -4 }, { 77932, 10, -4 }, { 145208, 10, -4 }, { 159237, 10, -4 }, { 77932, 10, -4 }, { 110611, 10, -4 }, { 118581, 10, -4 }, { 159237, 10, -4 }, { 173267, 10, -4 }, { 177953, 10, -4 }, { 173267, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 111305, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 31951, 10, -4 }, { 91261, 10, -4 }, { 8329, 10, -3 }, { 83985, 10, -4 }, { 2, 10, 0 }, { 59955, 10, -4 }, { 62076, 10, -4 }, { 66061, 10, -4 }, { 51295, 10, -4 }, { 56664, 10, -4 }, { 51295, 10, -4 } }, y { { 4, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { -55, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 6, 10, 0 }, { -55, 10, -1 }, { -3, 10, 0 }, { -6, 10, 0 }, { 3, 10, 0 }, { 25, 10, -1 }, { 6681, 10, -4 }, { 25, 10, -1 }, { 3, 10, 0 }, { -45, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { -45, 10, -1 }, { -4, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 113, 10, -4 }, { 3, 10, 0 }, { 4, 10, 0 }, { -1949, 10, -4 }, { 25, 10, -1 }, { 14051, 10, -4 }, { 25, 10, -1 }, { 4, 10, 0 }, { -733, 10, -3 }, { -4, 10, 0 }, { 45, 10, -1 }, { 25, 10, -1 }, { -11455, 10, -4 }, { -45, 10, -1 }, { -3, 10, 0 }, { -16835, 10, -4 }, { -18898, 10, -4 }, { 3, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { -25, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 6, 10, 0 }, { 45, 10, -1 }, { -4, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { 55, 10, -1 }, { 45, 10, -1 }, { -45, 10, -1 }, { 25, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 45, 10, -1 }, { 6, 10, 0 }, { 55, 10, -1 }, { -45, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -45, 10, -1 }, { -55, 10, -1 }, { 219, 10, -2 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 331, 10, -2 }, { 331, 10, -2 }, { 238, 10, -2 }, { 219, 10, -2 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 20118, 10, -4 }, { 735, 10, -3 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 219, 10, -2 }, { -369, 10, -2 }, { -6052, 10, -4 }, { 219, 10, -2 }, { -12733, 10, -4 }, { 331, 10, -2 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { -2145, 10, -3 }, { -24791, 10, -4 }, { -481, 10, -2 }, { 581, 10, -2 }, { 338, 10, -2 }, { 15, 10, -1 }, { 88, 10, -2 }, { 15, 10, -1 }, { 331, 10, -2 }, { 219, 10, -2 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 662, 10, -2 }, { 419, 10, -2 }, { -119, 10, -2 }, { -362, 10, -2 }, { 581, 10, -2 }, { -4975, 10, -3 }, { -4975, 10, -3 }, { -38, 10, -2 }, { -281, 10, -2 }, { 581, 10, -2 }, { -119, 10, -2 }, { 338, 10, -2 }, { 581, 10, -2 }, { -369, 10, -2 }, { 419, 10, -2 }, { 662, 10, -2 }, { 269, 10, -2 }, { -3525, 10, -3 }, { -3525, 10, -3 }, { -481, 10, -2 }, { 662, 10, -2 }, { -388, 10, -2 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { -338, 10, -2 }, { -431, 10, -2 }, { -662, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 17, 17, 25, 27, 27, 28, 30, 30, 31, 33, 38, 39, 40, 40, 41, 42, 45, 48, 49, 50, 50, 53, 55, 56, 58, 59, 61, 61, 64, 65, 67, 68, 69, 70, 75 }, aid2 { 33, 35, 26, 30, 35, 32, 33, 38, 37, 42, 45, 44, 48, 49, 51, 46, 46, 55, 56, 58, 59, 54, 60, 60, 64, 65, 67, 68, 66, 66, 69, 70, 71, 71, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 199, 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 15 }, { 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 14 }, { 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 28 }, { 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 '00000371F07FFC000000000000000000000000000001600000003060 C180000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000 040000000000000000'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-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]acetyl]a mino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-[[2-[[1-benzyl-2-[[2-[[1-carbox y-2-(4-hydroxyphenyl)ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amin o]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid" }, { 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 "3-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)amino]-1-oxo ethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[1-[[1-[[1-[[1-c arboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylp ropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid" }, { 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-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]acetyl]am ino]acetyl]amino]-3-phenylpropanoyl]amino]-4-[[1-[[1-[[1-[[1-carboxy-2-(4-hydr oxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino ]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid" }, { 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-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]acetyl]am ino]acetyl]amino]-3-phenylpropanoyl]amino]-4-[[1-[[1-[[1-[[1-carboxy-2-(4-hydr oxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino ]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid" }, { 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-[[2-[2-[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]ethanoyl amino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-[[1-[[1-[[1-[[3-(4-hydroxyphe nyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl ]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidan ylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid" }, { 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 "3-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]acetyl]a mino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-[[2-[[1-benzyl-2-[[2-[[1-carbox y-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-ethyl]am ino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-4-keto-butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C52H60N10O14/c1-29(46(69)62-42(52(75)76)22-32-16- 18-34(64)19-17-32)57-48(71)39(21-31-12-6-3-7-13-31)59-50(73)40(23-33-25-54-37- 15-9-8-14-35(33)37)60-51(74)41(24-45(67)68)61-49(72)38(20-30-10-4-2-5-11-30)58 -44(66)27-55-43(65)26-56-47(70)36(53)28-63/h2-19,25,29,36,38-42,54,63-64H,20-2 4,26-28,53H2,1H3,(H,55,65)(H,56,70)(H,57,71)(H,58,66)(H,59,73)(H,60,74)(H,61,7 2)(H,62,69)(H,67,68)(H,75,76)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GOKXZKISOLXBRU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -16, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1048.42904663" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C52H60N10O14" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1049.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC( =O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)CNC( =O)C(CO)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC( =O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)CNC( =O)C(CO)N" }, { 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 { 39, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1048.42904663" } }, count { heavy-atom 76, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }