PC-Compounds ::= {
{
id {
id cid 16145527
},
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,
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43,
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55,
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60,
61,
62,
63,
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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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
43,
43,
44,
44,
45,
46,
47,
47,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
54,
56,
56,
59,
59,
60,
60,
61,
61,
62,
62,
63,
64,
65,
65,
66,
66,
67
},
aid2 {
18,
20,
17,
22,
34,
41,
28,
93,
45,
100,
46,
101,
55,
105,
57,
106,
58,
107,
63,
108,
64,
109,
68,
110,
16,
17,
19,
69,
15,
18,
21,
70,
16,
20,
23,
24,
71,
25,
72,
22,
27,
26,
32,
33,
29,
28,
73,
37,
38,
39,
40,
28,
74,
30,
75,
36,
76,
36,
43,
34,
35,
44,
77,
46,
78,
45,
79,
47,
80,
41,
42,
81,
49,
82,
50,
83,
51,
84,
52,
85,
54,
48,
56,
48,
86,
59,
60,
53,
53,
61,
62,
87,
55,
88,
55,
89,
57,
90,
57,
91,
92,
58,
94,
58,
95,
64,
96,
63,
97,
65,
98,
66,
99,
67,
67,
68,
102,
68,
103,
104
},
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,
double,
single,
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single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 16,
top 19,
bottom 17,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 15,
top 18,
bottom 21,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 24,
bottom 13,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 14,
bottom 25,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 34,
top 44,
bottom 35,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 31,
bottom 47,
below 80,
parity clockwise,
type tetrahedral
},
planar {
left 43,
ltop 30,
lbottom 86,
right 48,
rtop 87,
rbottom 42,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 153266, 10, -4 },
{ 115734, 10, -4 },
{ 65682, 10, -4 },
{ 120055, 10, -4 },
{ 187162, 10, -4 },
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{ 110727, 10, -4 },
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{ 158647, 10, -4 },
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{ 142401, 10, -4 },
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{ 193743, 10, -4 },
{ 9684, 10, -3 },
{ 88004, 10, -4 },
{ 53362, 10, -4 },
{ 2, 10, 0 }
},
y {
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{ 24133, 10, -4 },
{ -36061, 10, -4 },
{ -15506, 10, -4 },
{ 12345, 10, -4 },
{ 38128, 10, -4 },
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{ 22041, 10, -4 },
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{ 8104, 10, -4 },
{ -7846, 10, -4 },
{ 1188, 10, -3 },
{ 15547, 10, -4 },
{ 2154, 10, -4 },
{ 2872, 10, -3 },
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{ -12846, 10, -4 },
{ -1402, 10, -4 },
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{ -20763, 10, -4 },
{ 21665, 10, -4 },
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{ 28343, 10, -4 },
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{ 45183, 10, -4 },
{ -22846, 10, -4 },
{ -7846, 10, -4 },
{ 25237, 10, -4 },
{ -43547, 10, -4 },
{ 42077, 10, -4 },
{ -3198, 10, -3 },
{ -17846, 10, -4 },
{ -41485, 10, -4 },
{ -5763, 10, -4 },
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{ -30171, 10, -4 },
{ -13707, 10, -4 },
{ 4237, 10, -4 },
{ 4237, 10, -4 },
{ -27064, 10, -4 },
{ -10601, 10, -4 },
{ 9238, 10, -4 },
{ -17279, 10, -4 },
{ 1678, 10, -3 },
{ 4545, 10, -4 },
{ 19812, 10, -4 },
{ 176, 10, -3 },
{ 5254, 10, -4 },
{ -19046, 10, -4 },
{ -6017, 10, -4 },
{ 18099, 10, -4 },
{ -17946, 10, -4 },
{ 23591, 10, -4 },
{ 2707, 10, -4 },
{ -30974, 10, -4 },
{ 2701, 10, -4 },
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{ 40431, 10, -4 },
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{ 3354, 10, -4 },
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{ -10417, 10, -4 },
{ 30365, 10, -4 },
{ 5125, 10, -3 },
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{ 29377, 10, -4 },
{ -21332, 10, -4 },
{ -4944, 10, -3 },
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{ -9567, 10, -4 },
{ 16486, 10, -4 },
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{ -54822, 10, -4 },
{ 15438, 10, -4 },
{ 15438, 10, -4 },
{ -18313, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
15,
16,
17,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
27,
29,
30,
31,
32,
33,
34,
35,
35,
37,
38,
39,
40,
41,
42,
44,
44,
45,
46,
47,
47,
49,
50,
51,
52,
54,
56,
59,
60,
61,
62,
63,
64,
65,
66
},
aid2 {
69,
21,
16,
20,
23,
24,
25,
22,
27,
26,
32,
33,
29,
28,
37,
38,
39,
40,
28,
30,
36,
36,
44,
46,
45,
47,
41,
42,
49,
50,
51,
52,
54,
56,
59,
60,
53,
53,
61,
62,
55,
55,
57,
57,
58,
58,
64,
63,
65,
66,
67,
67,
68,
68
}
}
}
}
}
},
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 { 166, 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 "2021.10.14"
},
value ival 12
},
{
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 9
},
{
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 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 "2021.10.14"
},
value binary '00000371F07C3C000000000000000000000000000001224480003060
C1830000000048015400001A00000800000D14A098023006800006008002204200000208002020
000888000608880C272286311A827820A5C01508B80780E0FC0EA0000308001800004000061000
300000000000000000'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 "5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyph
enyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2-(4-hydroxyph
enyl)-2,3-dihydrobenzofuran-5-yl]vinyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihy
drobenzofuran-3-yl]benzene-1,3-diol"
},
{
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 "5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyph
enyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2-(4-hydroxyph
enyl)-2,3-dihydrobenzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-di
hydrobenzofuran-3-yl]benzene-1,3-diol"
},
{
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 "5-[(2S,3S)-4-[(E)-2-[(2R,3S
)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyp
henyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzof
uran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl
]benzene-1,3-diol"
},
{
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 "5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyph
enyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydrox
yphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-
2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol"
},
{
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 "5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-[3,5-bis(oxidany
l)phenyl]-2-(4-hydroxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-h
ydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-(4-hydroxyphenyl)-6-oxi
danyl-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol"
},
{
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 "5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyph
enyl)-6-hydroxy-2-(4-hydroxyphenyl)coumaran-4-yl]-2-(4-hydroxyphenyl)coumaran-
5-yl]vinyl]-6-hydroxy-2-(4-hydroxyphenyl)coumaran-3-yl]resorcinol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(6
0)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(6
6-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-
34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55
+,56-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WZKKRZSJTLGPHH-WHSOPTDBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 10, 1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "906.26762677"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C56H42O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "906.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C=CC4=CC5=C(C=C4)OC(C5C6
=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(
=C1)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C
=C4)O[C@H]([C@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O
)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 21, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "906.26762677"
}
},
count {
heavy-atom 68,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}