PC-Compounds ::= {
{
id {
id cid 73897290
},
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,
121,
122,
123
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
33,
33,
34,
34,
36,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
44,
44,
44,
45,
45,
45,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
54,
55,
56,
56,
57,
57,
58,
58,
58,
59,
60,
60,
60,
61,
61,
61
},
aid2 {
27,
55,
25,
98,
38,
41,
33,
107,
41,
53,
37,
58,
35,
42,
112,
43,
54,
55,
19,
20,
23,
16,
21,
70,
16,
22,
31,
54,
97,
17,
18,
19,
62,
63,
20,
64,
65,
66,
67,
68,
69,
22,
31,
26,
29,
71,
72,
25,
27,
36,
73,
28,
74,
32,
34,
30,
75,
33,
40,
76,
44,
45,
77,
37,
47,
78,
35,
35,
42,
39,
79,
38,
43,
80,
81,
82,
48,
83,
46,
49,
50,
84,
85,
86,
87,
43,
51,
46,
88,
89,
90,
91,
92,
93,
52,
94,
95,
96,
53,
99,
100,
101,
102,
56,
103,
104,
105,
106,
108,
109,
110,
111,
57,
60,
59,
113,
59,
61,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 25,
top 27,
bottom 36,
below 73,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 24,
bottom 28,
below 74,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 24,
bottom 30,
below 75,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 33,
bottom 40,
below 76,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 27,
top 37,
bottom 47,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 28,
bottom 39,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 30,
bottom 48,
below 83,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 33,
top 49,
bottom 50,
below 84,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 3,
top 5,
bottom 43,
below 51,
parity any,
type tetrahedral
},
planar {
left 48,
ltop 37,
lbottom 99,
right 53,
rtop 5,
rbottom 111,
parity any,
type planar
},
planar {
left 50,
ltop 39,
lbottom 103,
right 56,
rtop 59,
rbottom 113,
parity same,
type planar
},
planar {
left 57,
ltop 54,
lbottom 61,
right 59,
rtop 56,
rbottom 117,
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,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123
},
conformers {
{
x {
{ 36567, 10, -4 },
{ 25105, 10, -4 },
{ 99438, 10, -4 },
{ 51388, 10, -4 },
{ 801, 10, -2 },
{ 47799, 10, -4 },
{ 110196, 10, -4 },
{ 119238, 10, -4 },
{ 75216, 10, -4 },
{ 94954, 10, -4 },
{ 20248, 10, -4 },
{ 48917, 10, -4 },
{ 74753, 10, -4 },
{ 74753, 10, -4 },
{ 84642, 10, -4 },
{ 68917, 10, -4 },
{ 63917, 10, -4 },
{ 63917, 10, -4 },
{ 53917, 10, -4 },
{ 53917, 10, -4 },
{ 84215, 10, -4 },
{ 84215, 10, -4 },
{ 38917, 10, -4 },
{ 4237, 10, -3 },
{ 34136, 10, -4 },
{ 92876, 10, -4 },
{ 4418, 10, -3 },
{ 34934, 10, -4 },
{ 31256, 10, -4 },
{ 53602, 10, -4 },
{ 92876, 10, -4 },
{ 101536, 10, -4 },
{ 43966, 10, -4 },
{ 92715, 10, -4 },
{ 101536, 10, -4 },
{ 52962, 10, -4 },
{ 55411, 10, -4 },
{ 101695, 10, -4 },
{ 47316, 10, -4 },
{ 267, 10, -2 },
{ 89131, 10, -4 },
{ 110636, 10, -4 },
{ 84985, 10, -4 },
{ 32993, 10, -4 },
{ 2186, 10, -3 },
{ 110716, 10, -4 },
{ 61214, 10, -4 },
{ 64833, 10, -4 },
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{ 56738, 10, -4 },
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{ 26732, 10, -4 },
{ 65769, 10, -4 },
{ 78955, 10, -4 },
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{ 6912, 10, -3 },
{ 23382, 10, -4 },
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{ 69743, 10, -4 },
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{ 6284, 10, -3 },
{ 69743, 10, -4 },
{ 54994, 10, -4 },
{ 48091, 10, -4 },
{ 48091, 10, -4 },
{ 54994, 10, -4 },
{ 72827, 10, -4 },
{ 33737, 10, -4 },
{ 40695, 10, -4 },
{ 43, 10, -1 },
{ 33642, 10, -4 },
{ 45302, 10, -4 },
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{ 43068, 10, -4 },
{ 55377, 10, -4 },
{ 58672, 10, -4 },
{ 50547, 10, -4 },
{ 56533, 10, -4 },
{ 5147, 10, -3 },
{ 30219, 10, -4 },
{ 21595, 10, -4 },
{ 23182, 10, -4 },
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{ 3407, 10, -3 },
{ 26887, 10, -4 },
{ 19739, 10, -4 },
{ 16034, 10, -4 },
{ 2398, 10, -3 },
{ 65235, 10, -4 },
{ 65934, 10, -4 },
{ 57194, 10, -4 },
{ 79042, 10, -4 },
{ 2, 10, 0 },
{ 68352, 10, -4 },
{ 48622, 10, -4 },
{ 40361, 10, -4 },
{ 37423, 10, -4 },
{ 59153, 10, -4 },
{ 85823, 10, -4 },
{ 93452, 10, -4 },
{ 97774, 10, -4 },
{ 57451, 10, -4 },
{ 116316, 10, -4 },
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{ 122475, 10, -4 },
{ 69098, 10, -4 },
{ 124642, 10, -4 },
{ 71832, 10, -4 },
{ 43511, 10, -4 },
{ 5073, 10, -3 },
{ 55706, 10, -4 },
{ 65099, 10, -4 },
{ 1754, 10, -3 },
{ 21304, 10, -4 },
{ 29223, 10, -4 },
{ 88147, 10, -4 },
{ 84382, 10, -4 },
{ 76463, 10, -4 }
},
y {
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{ -4426, 10, -4 },
{ -33328, 10, -4 },
{ 7428, 10, -4 },
{ -38616, 10, -4 },
{ -35312, 10, -4 },
{ 1247, 10, -3 },
{ -2499, 10, -4 },
{ -22697, 10, -4 },
{ 3119, 10, -3 },
{ -16324, 10, -4 },
{ 247, 10, -3 },
{ 10517, 10, -4 },
{ -5578, 10, -4 },
{ 18145, 10, -4 },
{ 247, 10, -3 },
{ 1113, 10, -3 },
{ -6191, 10, -4 },
{ 1113, 10, -3 },
{ -6191, 10, -4 },
{ 747, 10, -3 },
{ -253, 10, -3 },
{ 247, 10, -3 },
{ -5808, 10, -4 },
{ -133, 10, -4 },
{ -753, 10, -3 },
{ -15642, 10, -4 },
{ 9835, 10, -4 },
{ 8898, 10, -4 },
{ -18993, 10, -4 },
{ 1247, 10, -3 },
{ -253, 10, -3 },
{ 14129, 10, -4 },
{ -17945, 10, -4 },
{ 747, 10, -3 },
{ -1328, 10, -4 },
{ -28828, 10, -4 },
{ -23223, 10, -4 },
{ 23551, 10, -4 },
{ 1551, 10, -3 },
{ -34322, 10, -4 },
{ -7599, 10, -4 },
{ -24834, 10, -4 },
{ 18746, 10, -4 },
{ 5477, 10, -4 },
{ -18015, 10, -4 },
{ -12508, 10, -4 },
{ -32178, 10, -4 },
{ 32582, 10, -4 },
{ 202, 10, -2 },
{ -4396, 10, -3 },
{ -22981, 10, -4 },
{ -39791, 10, -4 },
{ 28113, 10, -4 },
{ -23937, 10, -4 },
{ 24494, 10, -4 },
{ 35725, 10, -4 },
{ -45147, 10, -4 },
{ 33916, 10, -4 },
{ -33358, 10, -4 },
{ 45147, 10, -4 },
{ 1325, 10, -3 },
{ 17236, 10, -4 },
{ -12296, 10, -4 },
{ -8311, 10, -4 },
{ 17236, 10, -4 },
{ 1325, 10, -3 },
{ -8311, 10, -4 },
{ -12296, 10, -4 },
{ 1641, 10, -3 },
{ -937, 10, -4 },
{ -347, 10, -3 },
{ 36, 10, -3 },
{ -6313, 10, -4 },
{ -2174, 10, -3 },
{ 7174, 10, -4 },
{ 11018, 10, -4 },
{ -12895, 10, -4 },
{ 7994, 10, -4 },
{ -7038, 10, -4 },
{ 1087, 10, -4 },
{ 4382, 10, -4 },
{ -34926, 10, -4 },
{ 28153, 10, -4 },
{ 20615, 10, -4 },
{ 19029, 10, -4 },
{ 10405, 10, -4 },
{ 17669, 10, -4 },
{ 24852, 10, -4 },
{ 19822, 10, -4 },
{ 11304, 10, -4 },
{ 3357, 10, -4 },
{ -349, 10, -4 },
{ -17228, 10, -4 },
{ -8488, 10, -4 },
{ -7789, 10, -4 },
{ 15483, 10, -4 },
{ -908, 10, -4 },
{ -27073, 10, -4 },
{ 35244, 10, -4 },
{ 38182, 10, -4 },
{ 2992, 10, -3 },
{ 1449, 10, -3 },
{ -45614, 10, -4 },
{ -49936, 10, -4 },
{ -42307, 10, -4 },
{ 6131, 10, -4 },
{ -28363, 10, -4 },
{ -26061, 10, -4 },
{ -176, 10, -2 },
{ -4558, 10, -3 },
{ -5537, 10, -4 },
{ 23197, 10, -4 },
{ -46269, 10, -4 },
{ -51245, 10, -4 },
{ -44025, 10, -4 },
{ 38636, 10, -4 },
{ -3128, 10, -3 },
{ -392, 10, -2 },
{ -35436, 10, -4 },
{ 4307, 10, -3 },
{ 50989, 10, -4 },
{ 47224, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
wavy,
aromatic,
wavy,
aromatic,
wavy,
wavy,
aromatic,
crossed
},
aid1 {
24,
25,
26,
26,
27,
28,
30,
32,
33,
34,
37,
38,
39,
41,
42,
48
},
aid2 {
36,
2,
32,
34,
1,
40,
47,
42,
4,
38,
6,
46,
49,
51,
46,
53
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 187, 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 14
},
{
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 5
},
{
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 5
},
{
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 '00000371F07FBC000000000000000000000000000001220000003C40
80000000000040010000001E00100800000D1CE19806030E83C00600A803A5F25C028208002420
00088801EC08D89C373686F53FA67960A5F4178CB9C7F8FFFEEEE000030800180000C000061000
300000000000000000'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 "[(19Z,21Z)-2,15,17-trihydroxy-1
'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-spiro[8,33
-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2
,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate"
},
{
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 "acetic acid
[(19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1
'-(2-methylpropyl)-6,23,32-trioxo-13-spiro[8,33-dioxa-24,27,29-triazapentacycl
o[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4
'-piperidine]yl] ester"
},
{
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 "[(19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7
,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-
dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.0
26,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine
]-13-yl] acetate"
},
{
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 "[(19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,2
2-heptamethyl-1
'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23
.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4
'-piperidine]-13-yl] acetate"
},
{
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 "[(19Z,21Z)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1
'-(2-methylpropyl)-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanylidene)spiro[8,3
3-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),
2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ethanoate"
},
{
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 "acetic acid [(19Z,21Z)-2,15,17-trihydroxy-1
'-isobutyl-6,23,32-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-spiro[8,3
3-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),
2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34
-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9
)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/
h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12
-,20-15?,24-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATEBXHFBFRCZMA-BKUIEDEFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 63, 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 "846.44150881"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C46H62N4O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "847.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(
=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1/C=C\C=C(/C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O
)C(=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)\C"
},
{
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 { 206, 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 "846.44150881"
}
},
count {
heavy-atom 61,
atom-chiral 9,
atom-chiral-def 0,
atom-chiral-undef 9,
bond-chiral 3,
bond-chiral-def 2,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}