PC-Compounds ::= {
{
id {
id cid 5460020
},
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
},
element {
ni,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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 19,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
50,
51,
51,
51,
53,
53,
53,
55,
55,
55,
56,
56,
56,
60,
60,
60
},
aid2 {
19,
32,
52,
54,
57,
109,
58,
110,
57,
58,
59,
111,
59,
61,
112,
61,
62,
113,
62,
22,
32,
70,
22,
29,
25,
31,
37,
44,
43,
49,
52,
105,
106,
22,
23,
27,
30,
24,
29,
33,
63,
25,
64,
65,
26,
66,
28,
34,
67,
32,
68,
69,
31,
36,
38,
40,
71,
72,
73,
35,
42,
74,
75,
46,
76,
77,
37,
78,
79,
52,
80,
81,
39,
82,
83,
84,
85,
41,
51,
86,
43,
87,
44,
48,
88,
57,
89,
90,
45,
50,
47,
56,
91,
58,
92,
93,
49,
55,
94,
53,
95,
96,
50,
54,
59,
97,
98,
54,
99,
100,
60,
101,
102,
61,
103,
104,
62,
107,
108
},
order {
complex,
double,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 21,
above 22,
top 27,
bottom 23,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 15,
top 21,
bottom 16,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 29,
bottom 33,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 17,
top 24,
bottom 26,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 34,
bottom 28,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 31,
bottom 36,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 18,
top 39,
bottom 35,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 37,
top 51,
bottom 41,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 39,
top 44,
bottom 48,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 43,
top 56,
bottom 47,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 45,
top 49,
bottom 55,
below 94,
parity clockwise,
type tetrahedral
},
planar {
left 40,
ltop 29,
lbottom 87,
right 43,
rtop 19,
rbottom 45,
parity same,
type planar
},
planar {
left 49,
ltop 19,
lbottom 47,
right 50,
rtop 44,
rbottom 54,
parity same,
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,
111,
112,
113
},
conformers {
{
x {
{ 94762, 10, -4 },
{ 59374, 10, -4 },
{ 49682, 10, -4 },
{ 123938, 10, -4 },
{ 98563, 10, -4 },
{ 24934, 10, -4 },
{ 112513, 10, -4 },
{ 35421, 10, -4 },
{ 7653, 10, -3 },
{ 92396, 10, -4 },
{ 134892, 10, -4 },
{ 117701, 10, -4 },
{ 154505, 10, -4 },
{ 144015, 10, -4 },
{ 71922, 10, -4 },
{ 8972, 10, -3 },
{ 74668, 10, -4 },
{ 89384, 10, -4 },
{ 104755, 10, -4 },
{ 34494, 10, -4 },
{ 84708, 10, -4 },
{ 81691, 10, -4 },
{ 94732, 10, -4 },
{ 72003, 10, -4 },
{ 68985, 10, -4 },
{ 59298, 10, -4 },
{ 76777, 10, -4 },
{ 59298, 10, -4 },
{ 97749, 10, -4 },
{ 87777, 10, -4 },
{ 68985, 10, -4 },
{ 68891, 10, -4 },
{ 100659, 10, -4 },
{ 51339, 10, -4 },
{ 71667, 10, -4 },
{ 493, 10, -2 },
{ 81356, 10, -4 },
{ 56418, 10, -4 },
{ 84373, 10, -4 },
{ 107772, 10, -4 },
{ 94396, 10, -4 },
{ 96647, 10, -4 },
{ 110773, 10, -4 },
{ 97749, 10, -4 },
{ 120143, 10, -4 },
{ 42116, 10, -4 },
{ 120143, 10, -4 },
{ 10132, 10, -3 },
{ 110438, 10, -4 },
{ 107438, 10, -4 },
{ 78446, 10, -4 },
{ 44492, 10, -4 },
{ 111106, 10, -4 },
{ 114165, 10, -4 },
{ 1281, 10, -2 },
{ 128128, 10, -4 },
{ 102574, 10, -4 },
{ 34157, 10, -4 },
{ 82458, 10, -4 },
{ 137324, 10, -4 },
{ 126907, 10, -4 },
{ 145281, 10, -4 },
{ 100846, 10, -4 },
{ 65838, 10, -4 },
{ 714, 10, -2 },
{ 63102, 10, -4 },
{ 53742, 10, -4 },
{ 72612, 10, -4 },
{ 80906, 10, -4 },
{ 65755, 10, -4 },
{ 81876, 10, -4 },
{ 8968, 10, -3 },
{ 93678, 10, -4 },
{ 10582, 10, -3 },
{ 104938, 10, -4 },
{ 47986, 10, -4 },
{ 55892, 10, -4 },
{ 7111, 10, -3 },
{ 65492, 10, -4 },
{ 43428, 10, -4 },
{ 50242, 10, -4 },
{ 75442, 10, -4 },
{ 62355, 10, -4 },
{ 54632, 10, -4 },
{ 5048, 10, -3 },
{ 78259, 10, -4 },
{ 112155, 10, -4 },
{ 9121, 10, -3 },
{ 91486, 10, -4 },
{ 92368, 10, -4 },
{ 125692, 10, -4 },
{ 45469, 10, -4 },
{ 37562, 10, -4 },
{ 118969, 10, -4 },
{ 103789, 10, -4 },
{ 96224, 10, -4 },
{ 73285, 10, -4 },
{ 74167, 10, -4 },
{ 117249, 10, -4 },
{ 111345, 10, -4 },
{ 131452, 10, -4 },
{ 123546, 10, -4 },
{ 134056, 10, -4 },
{ 130944, 10, -4 },
{ 31514, 10, -4 },
{ 31277, 10, -4 },
{ 133972, 10, -4 },
{ 141878, 10, -4 },
{ 102238, 10, -4 },
{ 2, 10, 0 },
{ 79018, 10, -4 },
{ 140599, 10, -4 },
{ 159438, 10, -4 }
},
y {
{ 3723, 10, -4 },
{ -28356, 10, -4 },
{ 26618, 10, -4 },
{ 26753, 10, -4 },
{ -59776, 10, -4 },
{ -5321, 10, -4 },
{ -4951, 10, -3 },
{ -19106, 10, -4 },
{ 59091, 10, -4 },
{ 52142, 10, -4 },
{ -22572, 10, -4 },
{ -20457, 10, -4 },
{ 13803, 10, -4 },
{ 27585, 10, -4 },
{ -15999, 10, -4 },
{ -9641, 10, -4 },
{ 407, 10, -3 },
{ 17781, 10, -4 },
{ 407, 10, -3 },
{ 1829, 10, -3 },
{ -25348, 10, -4 },
{ -15995, 10, -4 },
{ -25348, 10, -4 },
{ -12977, 10, -4 },
{ -3624, 10, -4 },
{ -942, 10, -4 },
{ -31052, 10, -4 },
{ 9081, 10, -4 },
{ -15659, 10, -4 },
{ -34865, 10, -4 },
{ 11763, 10, -4 },
{ -25286, 10, -4 },
{ -33402, 10, -4 },
{ -6997, 10, -4 },
{ 21452, 10, -4 },
{ 9301, 10, -4 },
{ 24134, 10, -4 },
{ 18657, 10, -4 },
{ 33822, 10, -4 },
{ -12977, 10, -4 },
{ 33822, 10, -4 },
{ -42562, 10, -4 },
{ -3289, 10, -4 },
{ 24469, 10, -4 },
{ -606, 10, -4 },
{ -3132, 10, -4 },
{ 9416, 10, -4 },
{ 40518, 10, -4 },
{ 12099, 10, -4 },
{ 21452, 10, -4 },
{ 41876, 10, -4 },
{ 1807, 10, -3 },
{ 38401, 10, -4 },
{ 28868, 10, -4 },
{ 15473, 10, -4 },
{ -6626, 10, -4 },
{ -50616, 10, -4 },
{ -9186, 10, -4 },
{ 51037, 10, -4 },
{ 1161, 10, -3 },
{ -16552, 10, -4 },
{ 17666, 10, -4 },
{ -24322, 10, -4 },
{ -13642, 10, -4 },
{ -19148, 10, -4 },
{ -9759, 10, -4 },
{ 1812, 10, -4 },
{ -35645, 10, -4 },
{ -35677, 10, -4 },
{ -16644, 10, -4 },
{ -36768, 10, -4 },
{ -40766, 10, -4 },
{ -32962, 10, -4 },
{ -36838, 10, -4 },
{ -28916, 10, -4 },
{ -12212, 10, -4 },
{ -11204, 10, -4 },
{ 27627, 10, -4 },
{ 22009, 10, -4 },
{ 731, 10, -3 },
{ 3173, 10, -4 },
{ 3024, 10, -3 },
{ 20443, 10, -4 },
{ 24595, 10, -4 },
{ 16872, 10, -4 },
{ 32796, 10, -4 },
{ -17362, 10, -4 },
{ 41702, 10, -4 },
{ -39127, 10, -4 },
{ -47048, 10, -4 },
{ 2159, 10, -4 },
{ 2084, 10, -4 },
{ 1076, 10, -4 },
{ 15504, 10, -4 },
{ 46206, 10, -4 },
{ 44049, 10, -4 },
{ 45312, 10, -4 },
{ 3739, 10, -3 },
{ 39241, 10, -4 },
{ 44596, 10, -4 },
{ 20689, 10, -4 },
{ 19679, 10, -4 },
{ -8441, 10, -4 },
{ -1103, 10, -4 },
{ 23727, 10, -4 },
{ 1299, 10, -3 },
{ 6394, 10, -4 },
{ 7403, 10, -4 },
{ -6477, 10, -3 },
{ -9075, 10, -4 },
{ 6477, 10, -3 },
{ -2015, 10, -3 },
{ 17558, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
21,
22,
23,
25,
26,
28,
37,
39,
41,
45,
47
},
aid2 {
30,
15,
33,
66,
34,
38,
82,
51,
88,
56,
55
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 217, 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 17
},
{
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 7
},
{
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 15
},
{
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 '00000371F07FBC00000000080000000000000000000162C408103000
00000000100000000000001E00100800000F2CC18004030802C00200A803A5F25C000000002002
0000080130005880001200C100044000049502880143BCD9F39F80000000000000000000000000
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 "3-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-a
mino-2-oxo-ethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimet
hyl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,
19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic
acid;nickel"
},
{
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-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-a
mino-2-oxoethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimeth
yl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,1
9.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic
acid;nickel"
},
{
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-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29
S)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl
)-5,23-dimethyl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic acid;nickel"
},
{
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-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-a
mino-2-oxoethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimeth
yl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,1
9.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic
acid;nickel"
},
{
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-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-a
zanyl-2-oxidanylidene-ethyl)-18,29-bis(2-hydroxy-2-oxoethyl)-4,22-bis(3-hydrox
y-3-oxopropyl)-5,23-dimethyl-14,25-bis(oxidanylidene)-9,26,27,30-tetraza-28-az
anidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,
21(27)-pentaen-17-yl]propanoic acid;nickel"
},
{
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-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-a
mino-2-keto-ethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-14,25-dik
eto-5,23-dimethyl-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.11
6,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propionic
acid;nickel"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)
27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19
(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)
44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,5
4,55,56,57,58,59,60,61);/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0.
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QFGKGCZCUVIENT-SXMZNAGASA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "905.286752"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H51N6NiO13-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "906.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CC(=O)NC13CC4C(C(C(=N4)CC5C(C6CCC(=O)C(=C7C(C(C(=CC(=N
3)C2CCC(=O)O)[N-]7)CC(=O)O)CCC(=O)O)C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H
]([C@@H]6CCC(=O)/C(=C/7\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]7)CC(=O)O
)CCC(=O)O)/C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni]"
},
{
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 { 314, 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 "905.286752"
}
},
count {
heavy-atom 62,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}