PC-Compounds ::= {
{
id {
id cid 71264311
},
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
},
element {
o,
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,
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,
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,
11,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
51,
51,
52,
52,
53,
53,
53,
54
},
aid2 {
30,
44,
36,
102,
39,
104,
44,
47,
45,
49,
46,
110,
48,
111,
49,
53,
50,
114,
50,
51,
118,
52,
119,
54,
120,
15,
17,
19,
29,
16,
25,
55,
18,
27,
32,
20,
26,
34,
21,
22,
56,
22,
57,
58,
23,
31,
30,
39,
40,
59,
60,
24,
35,
61,
28,
36,
41,
31,
62,
63,
28,
64,
65,
33,
66,
67,
68,
69,
70,
71,
72,
33,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
37,
83,
84,
38,
85,
38,
42,
43,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
45,
103,
46,
105,
48,
106,
48,
50,
107,
108,
51,
109,
52,
112,
54,
113,
54,
115,
116,
117
},
order {
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,
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,
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 14,
above 15,
top 17,
bottom 19,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 25,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 18,
bottom 27,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 20,
bottom 26,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 21,
bottom 22,
below 56,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 30,
bottom 39,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 24,
bottom 35,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 28,
bottom 36,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 21,
bottom 33,
below 73,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 2,
top 24,
bottom 38,
below 85,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 1,
top 4,
bottom 45,
below 103,
parity any,
type tetrahedral
},
tetrahedral {
center 45,
above 5,
top 44,
bottom 46,
below 105,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 6,
top 45,
bottom 48,
below 106,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 4,
top 48,
bottom 50,
below 107,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 7,
top 46,
bottom 47,
below 108,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 5,
top 8,
bottom 51,
below 109,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 49,
bottom 52,
below 112,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 12,
top 51,
bottom 54,
below 113,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 13,
top 52,
bottom 53,
below 117,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 86424, 10, -4 },
{ 93112, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77681, 10, -4 },
{ 6904, 10, -3 },
{ 6892, 10, -3 },
{ 77643, 10, -4 },
{ 7792, 10, -3 },
{ 86801, 10, -4 },
{ 68963, 10, -4 },
{ 78046, 10, -4 },
{ 86921, 10, -4 },
{ 68762, 10, -4 },
{ 77722, 10, -4 },
{ 60361, 10, -4 },
{ 86723, 10, -4 },
{ 59421, 10, -4 },
{ 86763, 10, -4 },
{ 87522, 10, -4 },
{ 68671, 10, -4 },
{ 60322, 10, -4 },
{ 60279, 10, -4 },
{ 59295, 10, -4 },
{ 87497, 10, -4 },
{ 59223, 10, -4 },
{ 77764, 10, -4 },
{ 59014, 10, -4 },
{ 68347, 10, -4 },
{ 88046, 10, -4 },
{ 83113, 10, -4 },
{ 86324, 10, -4 },
{ 53881, 10, -4 },
{ 49015, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 74398, 10, -4 },
{ 83314, 10, -4 },
{ 92921, 10, -4 },
{ 88824, 10, -4 },
{ 89079, 10, -4 },
{ 93017, 10, -4 },
{ 63466, 10, -4 },
{ 54251, 10, -4 },
{ 58263, 10, -4 },
{ 88791, 10, -4 },
{ 92836, 10, -4 },
{ 57398, 10, -4 },
{ 533, 10, -2 },
{ 92868, 10, -4 },
{ 88876, 10, -4 },
{ 88623, 10, -4 },
{ 93624, 10, -4 },
{ 86422, 10, -4 },
{ 74046, 10, -4 },
{ 54941, 10, -4 },
{ 634, 10, -2 },
{ 54922, 10, -4 },
{ 57158, 10, -4 },
{ 53199, 10, -4 },
{ 57137, 10, -4 },
{ 86444, 10, -4 },
{ 93607, 10, -4 },
{ 8855, 10, -3 },
{ 53095, 10, -4 },
{ 57246, 10, -4 },
{ 83128, 10, -4 },
{ 72302, 10, -4 },
{ 64319, 10, -4 },
{ 93855, 10, -4 },
{ 86922, 10, -4 },
{ 77767, 10, -4 },
{ 86254, 10, -4 },
{ 88458, 10, -4 },
{ 89486, 10, -4 },
{ 91657, 10, -4 },
{ 83162, 10, -4 },
{ 59202, 10, -4 },
{ 50699, 10, -4 },
{ 4856, 10, -3 },
{ 4892, 10, -3 },
{ 42816, 10, -4 },
{ 49111, 10, -4 },
{ 86424, 10, -4 },
{ 6538, 10, -3 },
{ 99312, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 3732, 10, -3 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 827, 10, -2 },
{ 77331, 10, -4 },
{ 2, 10, 0 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 63301, 10, -4 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 63301, 10, -4 }
},
y {
{ -18322, 10, -4 },
{ 75222, 10, -4 },
{ -11406, 10, -4 },
{ -18322, 10, -4 },
{ -38322, 10, -4 },
{ -48322, 10, -4 },
{ -38322, 10, -4 },
{ -53322, 10, -4 },
{ -23322, 10, -4 },
{ -8323, 10, -4 },
{ -48322, 10, -4 },
{ -68322, 10, -4 },
{ -78322, 10, -4 },
{ 2868, 10, -3 },
{ 23646, 10, -4 },
{ 13231, 10, -4 },
{ 3868, 10, -3 },
{ 7988, 10, -4 },
{ 23646, 10, -4 },
{ 43646, 10, -4 },
{ -2861, 10, -4 },
{ 13231, 10, -4 },
{ 54061, 10, -4 },
{ 59373, 10, -4 },
{ 28613, 10, -4 },
{ 43783, 10, -4 },
{ 7988, 10, -4 },
{ 54199, 10, -4 },
{ 30454, 10, -4 },
{ -8323, 10, -4 },
{ 38613, 10, -4 },
{ 18264, 10, -4 },
{ -2861, 10, -4 },
{ 36981, 10, -4 },
{ 5923, 10, -3 },
{ 70222, 10, -4 },
{ 70078, 10, -4 },
{ 75611, 10, -4 },
{ -2784, 10, -4 },
{ -11483, 10, -4 },
{ 64473, 10, -4 },
{ 7866, 10, -3 },
{ 69924, 10, -4 },
{ -23322, 10, -4 },
{ -33322, 10, -4 },
{ -38322, 10, -4 },
{ -23322, 10, -4 },
{ -33322, 10, -4 },
{ -48322, 10, -4 },
{ -18322, 10, -4 },
{ -53322, 10, -4 },
{ -63322, 10, -4 },
{ -63322, 10, -4 },
{ -68322, 10, -4 },
{ 20526, 10, -4 },
{ 4929, 10, -4 },
{ 22656, 10, -4 },
{ 29507, 10, -4 },
{ 7418, 10, -4 },
{ 14362, 10, -4 },
{ 50837, 10, -4 },
{ 29666, 10, -4 },
{ 22779, 10, -4 },
{ 37938, 10, -4 },
{ 4482, 10, -3 },
{ 13848, 10, -4 },
{ 6998, 10, -4 },
{ 53115, 10, -4 },
{ 60028, 10, -4 },
{ 24352, 10, -4 },
{ 31554, 10, -4 },
{ 36556, 10, -4 },
{ -11412, 10, -4 },
{ 41692, 10, -4 },
{ 23621, 10, -4 },
{ 21385, 10, -4 },
{ 12907, 10, -4 },
{ -173, 10, -3 },
{ -8674, 10, -4 },
{ 30871, 10, -4 },
{ 35928, 10, -4 },
{ 43091, 10, -4 },
{ 60173, 10, -4 },
{ 53354, 10, -4 },
{ 67112, 10, -4 },
{ 80386, 10, -4 },
{ 80325, 10, -4 },
{ -619, 10, -4 },
{ 3313, 10, -4 },
{ -14624, 10, -4 },
{ -16828, 10, -4 },
{ -8342, 10, -4 },
{ 59139, 10, -4 },
{ 67634, 10, -4 },
{ 69806, 10, -4 },
{ 81842, 10, -4 },
{ 83981, 10, -4 },
{ 75478, 10, -4 },
{ 76123, 10, -4 },
{ 69828, 10, -4 },
{ 63725, 10, -4 },
{ 81422, 10, -4 },
{ -26423, 10, -4 },
{ -11358, 10, -4 },
{ -39522, 10, -4 },
{ -41422, 10, -4 },
{ -17122, 10, -4 },
{ -30222, 10, -4 },
{ -45222, 10, -4 },
{ -51422, 10, -4 },
{ -44522, 10, -4 },
{ -56422, 10, -4 },
{ -69522, 10, -4 },
{ -20222, 10, -4 },
{ -62246, 10, -4 },
{ -69149, 10, -4 },
{ -71422, 10, -4 },
{ -51422, 10, -4 },
{ -74522, 10, -4 },
{ -81422, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
14,
15,
16,
17,
18,
21,
23,
24,
30,
36,
44,
45,
46,
47,
48,
49,
51,
52,
54
},
aid2 {
29,
25,
32,
34,
22,
40,
35,
41,
1,
2,
1,
5,
6,
50,
7,
5,
11,
12,
13
}
}
}
}
}
},
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 { 147, 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 13
},
{
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 8
},
{
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 6
},
{
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 '00000371F07C3C000000000000000000000000000000000000003468
C1820000000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140000811101600010422400005A0000F0003CAECFC4F8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,1
1,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3
-yl]oxy]-5-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-carboxy
lic acid"
},
{
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 "3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,1
1,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3
-yl]oxy]-5-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,
6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,
12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyo
xan-2-yl)oxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,1
1,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3
-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-o
xidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-
bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,4-dihydroxy-6-[(9-hydroxy-4,6a,6b,8a,11,11,14b-heptameth
yl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy
]-5-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(3
9(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47
)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48
H,9-19H2,1-7H3,(H,49,50)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LASVNNIDKPXXMG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "766.45034216"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C41H66O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "767.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O
C6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O
C6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C"
},
{
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 { 216, 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 "766.45034216"
}
},
count {
heavy-atom 54,
atom-chiral 19,
atom-chiral-def 0,
atom-chiral-undef 19,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}