PC-Compounds ::= {
{
id {
id cid 16133855
},
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
},
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,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
47,
47,
48,
48,
49,
50,
51,
51,
52,
52,
54,
54,
55,
55,
56,
56,
57,
57,
58,
59,
59,
60,
60,
63,
64,
65,
65,
66,
66,
67
},
aid2 {
16,
20,
15,
22,
30,
34,
23,
88,
49,
103,
50,
104,
53,
105,
61,
106,
62,
107,
63,
108,
64,
109,
68,
110,
15,
18,
19,
69,
16,
17,
25,
70,
26,
71,
28,
72,
20,
23,
21,
24,
22,
29,
21,
73,
32,
24,
74,
37,
38,
40,
41,
30,
31,
35,
75,
43,
44,
33,
77,
42,
76,
34,
36,
39,
78,
39,
45,
47,
51,
52,
46,
48,
50,
79,
49,
80,
81,
54,
82,
55,
83,
59,
60,
56,
84,
57,
85,
46,
86,
87,
53,
89,
53,
90,
58,
58,
64,
91,
63,
92,
61,
93,
61,
94,
62,
95,
62,
96,
97,
65,
98,
66,
99,
67,
67,
68,
100,
68,
101,
102
},
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,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 15,
top 19,
bottom 18,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 16,
top 17,
bottom 25,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 26,
bottom 13,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 28,
bottom 14,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 30,
top 31,
bottom 35,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 42,
bottom 27,
below 76,
parity counterclockwise,
type tetrahedral
},
planar {
left 45,
ltop 33,
lbottom 86,
right 46,
rtop 87,
rbottom 36,
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 {
{ 161926, 10, -4 },
{ 115734, 10, -4 },
{ 65683, 10, -4 },
{ 143804, 10, -4 },
{ 187709, 10, -4 },
{ 154782, 10, -4 },
{ 98765, 10, -4 },
{ 155225, 10, -4 },
{ 207762, 10, -4 },
{ 53362, 10, -4 },
{ 88003, 10, -4 },
{ 24615, 10, -4 },
{ 126483, 10, -4 },
{ 161926, 10, -4 },
{ 125452, 10, -4 },
{ 167762, 10, -4 },
{ 152464, 10, -4 },
{ 135143, 10, -4 },
{ 117405, 10, -4 },
{ 152464, 10, -4 },
{ 143804, 10, -4 },
{ 110727, 10, -4 },
{ 143804, 10, -4 },
{ 135143, 10, -4 },
{ 165033, 10, -4 },
{ 132896, 10, -4 },
{ 70683, 10, -4 },
{ 177762, 10, -4 },
{ 114299, 10, -4 },
{ 62636, 10, -4 },
{ 7873, 10, -3 },
{ 100942, 10, -4 },
{ 104513, 10, -4 },
{ 75624, 10, -4 },
{ 70683, 10, -4 },
{ 88515, 10, -4 },
{ 158354, 10, -4 },
{ 174818, 10, -4 },
{ 97835, 10, -4 },
{ 130833, 10, -4 },
{ 142401, 10, -4 },
{ 5313, 10, -3 },
{ 182762, 10, -4 },
{ 182762, 10, -4 },
{ 101407, 10, -4 },
{ 91622, 10, -4 },
{ 82302, 10, -4 },
{ 95194, 10, -4 },
{ 177924, 10, -4 },
{ 161461, 10, -4 },
{ 79343, 10, -4 },
{ 62023, 10, -4 },
{ 92087, 10, -4 },
{ 138276, 10, -4 },
{ 149844, 10, -4 },
{ 192762, 10, -4 },
{ 192762, 10, -4 },
{ 171246, 10, -4 },
{ 51068, 10, -4 },
{ 45687, 10, -4 },
{ 147782, 10, -4 },
{ 197762, 10, -4 },
{ 62023, 10, -4 },
{ 79343, 10, -4 },
{ 41563, 10, -4 },
{ 36182, 10, -4 },
{ 70683, 10, -4 },
{ 3412, 10, -3 },
{ 131684, 10, -4 },
{ 168051, 10, -4 },
{ 131238, 10, -4 },
{ 170579, 10, -4 },
{ 143804, 10, -4 },
{ 129774, 10, -4 },
{ 6516, 10, -3 },
{ 58242, 10, -4 },
{ 118439, 10, -4 },
{ 96801, 10, -4 },
{ 152287, 10, -4 },
{ 178958, 10, -4 },
{ 91768, 10, -4 },
{ 12494, 10, -3 },
{ 143679, 10, -4 },
{ 179662, 10, -4 },
{ 179662, 10, -4 },
{ 105548, 10, -4 },
{ 87481, 10, -4 },
{ 138434, 10, -4 },
{ 80376, 10, -4 },
{ 10126, 10, -3 },
{ 84712, 10, -4 },
{ 56653, 10, -4 },
{ 136998, 10, -4 },
{ 155737, 10, -4 },
{ 195862, 10, -4 },
{ 195862, 10, -4 },
{ 173172, 10, -4 },
{ 55683, 10, -4 },
{ 46966, 10, -4 },
{ 40284, 10, -4 },
{ 31567, 10, -4 },
{ 70683, 10, -4 },
{ 189635, 10, -4 },
{ 156708, 10, -4 },
{ 96839, 10, -4 },
{ 153946, 10, -4 },
{ 210862, 10, -4 },
{ 53362, 10, -4 },
{ 88003, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -10201, 10, -4 },
{ -24133, 10, -4 },
{ 36062, 10, -4 },
{ 17846, 10, -4 },
{ 29028, 10, -4 },
{ 3979, 10, -3 },
{ 48928, 10, -4 },
{ -48755, 10, -4 },
{ -2154, 10, -4 },
{ -9237, 10, -4 },
{ -9237, 10, -4 },
{ 14173, 10, -4 },
{ -12154, 10, -4 },
{ 5893, 10, -4 },
{ -22041, 10, -4 },
{ -2154, 10, -4 },
{ 2846, 10, -4 },
{ -7154, 10, -4 },
{ -8103, 10, -4 },
{ -7154, 10, -4 },
{ -12154, 10, -4 },
{ -15546, 10, -4 },
{ 7846, 10, -4 },
{ 2846, 10, -4 },
{ 15399, 10, -4 },
{ -2872, 10, -3 },
{ 20763, 10, -4 },
{ -2154, 10, -4 },
{ 1402, 10, -4 },
{ 26599, 10, -4 },
{ 26599, 10, -4 },
{ -13484, 10, -4 },
{ 3465, 10, -4 },
{ 36105, 10, -4 },
{ 10763, 10, -4 },
{ 24537, 10, -4 },
{ 22842, 10, -4 },
{ 17461, 10, -4 },
{ -3978, 10, -4 },
{ -38505, 10, -4 },
{ -25613, 10, -4 },
{ 23493, 10, -4 },
{ -10814, 10, -4 },
{ 6506, 10, -4 },
{ 1297, 10, -3 },
{ 15032, 10, -4 },
{ 43548, 10, -4 },
{ 3198, 10, -3 },
{ 26966, 10, -4 },
{ 32347, 10, -4 },
{ 5763, 10, -4 },
{ 5763, 10, -4 },
{ 41485, 10, -4 },
{ -45183, 10, -4 },
{ -32291, 10, -4 },
{ -10814, 10, -4 },
{ 6506, 10, -4 },
{ 34409, 10, -4 },
{ 13708, 10, -4 },
{ 30171, 10, -4 },
{ -42076, 10, -4 },
{ -2154, 10, -4 },
{ -4237, 10, -4 },
{ -4237, 10, -4 },
{ 10601, 10, -4 },
{ 27065, 10, -4 },
{ -9237, 10, -4 },
{ 1728, 10, -3 },
{ -15528, 10, -4 },
{ 6855, 10, -4 },
{ -19812, 10, -4 },
{ -7677, 10, -4 },
{ -18354, 10, -4 },
{ 5946, 10, -4 },
{ 17946, 10, -4 },
{ 30974, 10, -4 },
{ 6017, 10, -4 },
{ -18098, 10, -4 },
{ 21563, 10, -4 },
{ 12846, 10, -4 },
{ -27, 10, -2 },
{ -40431, 10, -4 },
{ -19546, 10, -4 },
{ -16184, 10, -4 },
{ 11876, 10, -4 },
{ 17584, 10, -4 },
{ 10417, 10, -4 },
{ 20946, 10, -4 },
{ 49441, 10, -4 },
{ 30702, 10, -4 },
{ 8863, 10, -4 },
{ 8863, 10, -4 },
{ -5125, 10, -3 },
{ -30365, 10, -4 },
{ -16184, 10, -4 },
{ 11876, 10, -4 },
{ 40302, 10, -4 },
{ 9567, 10, -4 },
{ 36238, 10, -4 },
{ 4534, 10, -4 },
{ 31205, 10, -4 },
{ -15437, 10, -4 },
{ 34921, 10, -4 },
{ 45683, 10, -4 },
{ 54822, 10, -4 },
{ -54822, 10, -4 },
{ -7523, 10, -4 },
{ -15437, 10, -4 },
{ -15437, 10, -4 },
{ 18314, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
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,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
22,
23,
25,
25,
26,
26,
27,
28,
28,
29,
30,
31,
31,
32,
33,
34,
35,
35,
36,
37,
38,
40,
41,
42,
42,
43,
44,
47,
48,
49,
50,
51,
52,
54,
55,
56,
57,
59,
60,
63,
64,
65,
66
},
aid2 {
18,
25,
26,
28,
20,
23,
21,
24,
22,
29,
21,
32,
24,
37,
38,
40,
41,
35,
43,
44,
33,
42,
34,
36,
39,
39,
47,
51,
52,
48,
50,
49,
54,
55,
59,
60,
56,
57,
53,
53,
58,
58,
64,
63,
61,
61,
62,
62,
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
000888000608880C272286311A827820A5C01508B807C0E0FC0EE000030800180000C000061000
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-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyph
enyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]vinyl]-2-(4-hyd
roxyphenyl)-2,3-dihydrobenzofuran-3-yl]-4-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-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyph
enyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]ethenyl]-2-(4-h
ydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-4-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-[(2R,3R)-6-[(2R,3R)-5-[(E
)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyp
henyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-
1-benzofuran-3-yl]-4-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-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyph
enyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(
4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-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-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-[3,5-bis(oxidany
l)phenyl]-2-(4-hydroxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl
]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-4-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-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyph
enyl)-6-hydroxy-2-(4-hydroxyphenyl)coumaran-4-yl]vinyl]-2-(4-hydroxyphenyl)cou
maran-3-yl]-4-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/c57-36-10-4-29(5-11-36)54-49(35-23-45(6
5)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-
17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-
33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H/b3-1+/t49-,51-,52-,54+
,55+,56+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SPRFPODGXUUTIB-APEUUSFDSA-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(O2)C=CC(=C3)C=CC4=C5C(C(OC5=CC(=C4)O)
C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC(=C9C(C(OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(
=C1)O)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(O2)C=CC(=C3)/C=C/C4=C5[C@H](
[C@@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC(=C9[C@H]([C@@H](OC9
=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)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
}
}
}