PC-Compounds ::= {
{
id {
id cid 70680274
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54
},
aid2 {
28,
29,
25,
31,
29,
30,
31,
39,
35,
40,
37,
41,
26,
79,
27,
80,
41,
45,
33,
85,
34,
87,
38,
90,
40,
91,
43,
92,
44,
93,
46,
94,
47,
95,
48,
99,
49,
50,
51,
32,
49,
81,
36,
50,
84,
42,
51,
86,
26,
27,
55,
28,
56,
29,
57,
37,
58,
59,
33,
35,
60,
32,
61,
34,
62,
36,
63,
38,
64,
46,
65,
40,
66,
67,
68,
39,
69,
47,
70,
73,
42,
71,
43,
72,
44,
74,
45,
75,
48,
76,
77,
78,
82,
83,
88,
89,
52,
53,
54,
96,
97,
98,
100,
101,
102,
103,
104,
105
},
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 2,
top 26,
bottom 27,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 28,
bottom 25,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 29,
bottom 25,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 26,
bottom 37,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 1,
top 3,
bottom 27,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 33,
bottom 35,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 2,
top 32,
bottom 4,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 22,
top 31,
bottom 34,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 30,
bottom 36,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 11,
top 38,
bottom 32,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 5,
top 30,
bottom 46,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 23,
top 40,
bottom 33,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 12,
top 34,
bottom 39,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 4,
top 38,
bottom 47,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 5,
top 13,
bottom 36,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 6,
top 42,
bottom 9,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 24,
top 41,
bottom 43,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 14,
top 44,
bottom 42,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 15,
top 43,
bottom 45,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 9,
top 44,
bottom 48,
below 76,
parity clockwise,
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
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 100021, 10, -4 },
{ 7404, 10, -3 },
{ 68671, 10, -4 },
{ 80622, 10, -4 },
{ 6538, 10, -3 },
{ 108681, 10, -4 },
{ 80622, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 107987, 10, -4 },
{ 115957, 10, -4 },
{ 54641, 10, -4 },
{ 100021, 10, -4 },
{ 827, 10, -2 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 48059, 10, -4 },
{ 54641, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 4269, 10, -3 },
{ 100021, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 126002, 10, -4 },
{ 2866, 10, -3 },
{ 82891, 10, -4 },
{ 9136, 10, -3 },
{ 89091, 10, -4 },
{ 3403, 10, -3 },
{ 71771, 10, -4 },
{ 63301, 10, -4 },
{ 65571, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 }
},
y {
{ 69, 10, -2 },
{ -231, 10, -2 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ 319, 10, -2 },
{ 169, 10, -2 },
{ -131, 10, -2 },
{ -131, 10, -2 },
{ 319, 10, -2 },
{ 169, 10, -2 },
{ -531, 10, -2 },
{ -431, 10, -2 },
{ 469, 10, -2 },
{ 169, 10, -2 },
{ 369, 10, -2 },
{ 219, 10, -2 },
{ -281, 10, -2 },
{ 519, 10, -2 },
{ -581, 10, -2 },
{ 519, 10, -2 },
{ -81, 10, -2 },
{ -431, 10, -2 },
{ 369, 10, -2 },
{ 69, 10, -2 },
{ -131, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ 169, 10, -2 },
{ -281, 10, -2 },
{ -381, 10, -2 },
{ 219, 10, -2 },
{ -431, 10, -2 },
{ 219, 10, -2 },
{ 319, 10, -2 },
{ 69, 10, -2 },
{ -381, 10, -2 },
{ -281, 10, -2 },
{ 369, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 319, 10, -2 },
{ 369, 10, -2 },
{ 169, 10, -2 },
{ -231, 10, -2 },
{ 469, 10, -2 },
{ -531, 10, -2 },
{ 469, 10, -2 },
{ 19, 10, -2 },
{ -581, 10, -2 },
{ 519, 10, -2 },
{ 69, 10, -2 },
{ -162, 10, -2 },
{ -5, 10, -1 },
{ -143, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 138, 10, -2 },
{ -312, 10, -2 },
{ -443, 10, -2 },
{ 25, 10, -1 },
{ -462, 10, -2 },
{ 25, 10, -1 },
{ 288, 10, -2 },
{ 7977, 10, -4 },
{ 1074, 10, -4 },
{ -443, 10, -2 },
{ -219, 10, -2 },
{ 157, 10, -2 },
{ 138, 10, -2 },
{ 4, 10, 0 },
{ 157, 10, -2 },
{ 381, 10, -2 },
{ 4, 10, 0 },
{ 1215, 10, -3 },
{ 1215, 10, -3 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ 338, 10, -2 },
{ 2, 10, 0 },
{ 38, 10, -2 },
{ -562, 10, -2 },
{ 45823, 10, -4 },
{ 52726, 10, -4 },
{ -493, 10, -2 },
{ 5, 10, 0 },
{ 2, 10, 0 },
{ 338, 10, -2 },
{ 188, 10, -2 },
{ -25, 10, -1 },
{ -63469, 10, -4 },
{ -612, 10, -2 },
{ -52731, 10, -4 },
{ 581, 10, -2 },
{ 57269, 10, -4 },
{ 55, 10, -1 },
{ 46531, 10, -4 },
{ 12269, 10, -4 },
{ 1, 10, 0 },
{ 1531, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
38,
39,
40,
41,
42,
43,
44,
45
},
aid2 {
2,
7,
8,
37,
3,
3,
2,
22,
10,
11,
46,
23,
12,
47,
13,
6,
24,
14,
15,
48
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 125, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 21
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 14
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 13
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B3E000000000000000000000000000000000000002448
91200000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0700F0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5S,6R
)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,
3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]o
xymethyl]-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethy
l)tetrahydropyran-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-5-[[(2S,3R,4S,5S,6R)-4-[[(2R,3R,4R,5S,
6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3R,4R,5S
,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-3,5-dihyd
roxy-2-oxanyl]oxy]-2,4-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R
,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl
)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-aceta
mido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-y
l]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5S,6R
)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R
)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydrox
yoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5S,6R
)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5
S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,5-
bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethana
mide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5S,6R
)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4R,
5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-3,
5-dihydroxy-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-methylol-tetrahydropyran-
3-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H51N3O21/c1-8(37)31-15-23(45)25(13(6-36)49-27(
15)47)53-30-24(46)26(54-29-17(33-10(3)39)22(44)19(41)12(5-35)51-29)20(42)14(52
-30)7-48-28-16(32-9(2)38)21(43)18(40)11(4-34)50-28/h11-30,34-36,40-47H,4-7H2,1
-3H3,(H,31,37)(H,32,38)(H,33,39)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,
22-,23-,24-,25-,26+,27-,28-,29+,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NTQYKWMQLCGKKJ-OVCREZTJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -85, 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 "789.30150564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H51N3O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "789.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O
)NC(=O)C)O)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]
([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O[
C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 374, 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 "789.30150564"
}
},
count {
heavy-atom 54,
atom-chiral 20,
atom-chiral-def 20,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}