PC-Compounds ::= {
{
id {
id cid 71296898
},
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 43,
bottom 5,
below 51,
parity counterclockwise,
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 any,
type planar
},
planar {
left 57,
ltop 54,
lbottom 61,
right 59,
rtop 56,
rbottom 117,
parity any,
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 {
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{ 147971, 10, -4 },
{ 95521, 10, -4 },
{ 149592, 10, -4 },
{ 93448, 10, -4 },
{ 113043, 10, -4 },
{ 104047, 10, -4 },
{ 116546, 10, -4 },
{ 71299, 10, -4 },
{ 115255, 10, -4 },
{ 130032, 10, -4 },
{ 45, 10, -1 },
{ 70836, 10, -4 },
{ 70836, 10, -4 },
{ 9799, 10, -3 },
{ 65, 10, -1 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 80298, 10, -4 },
{ 80298, 10, -4 },
{ 35, 10, -1 },
{ 132701, 10, -4 },
{ 142536, 10, -4 },
{ 88958, 10, -4 },
{ 129351, 10, -4 },
{ 148211, 10, -4 },
{ 3, 10, 0 },
{ 119516, 10, -4 },
{ 88958, 10, -4 },
{ 97619, 10, -4 },
{ 143917, 10, -4 },
{ 88798, 10, -4 },
{ 97619, 10, -4 },
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{ 113841, 10, -4 },
{ 97778, 10, -4 },
{ 133949, 10, -4 },
{ 158179, 10, -4 },
{ 85214, 10, -4 },
{ 106719, 10, -4 },
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{ 2, 10, 0 },
{ 35, 10, -1 },
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{ 11408, 10, -3 },
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{ 775, 10, -2 },
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{ 58923, 10, -4 },
{ 65826, 10, -4 },
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{ 51077, 10, -4 },
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{ 36077, 10, -4 },
{ 133195, 10, -4 },
{ 148735, 10, -4 },
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{ 362, 10, -2 },
{ 12197, 10, -3 },
{ 141255, 10, -4 },
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{ 117437, 10, -4 },
{ 121202, 10, -4 },
{ 119682, 10, -4 },
{ 127769, 10, -4 },
{ 157684, 10, -4 },
{ 164359, 10, -4 },
{ 158673, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
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{ 381, 10, -2 },
{ 29631, 10, -4 },
{ 119284, 10, -4 },
{ 11071, 10, -3 },
{ 108876, 10, -4 },
{ 98484, 10, -4 },
{ 154163, 10, -4 },
{ 101795, 10, -4 },
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{ 124756, 10, -4 },
{ 133379, 10, -4 },
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{ 155772, 10, -4 },
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{ 144989, 10, -4 },
{ 152908, 10, -4 },
{ 149144, 10, -4 },
{ 94358, 10, -4 },
{ 9669, 10, -3 },
{ 105142, 10, -4 }
},
y {
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{ -20398, 10, -4 },
{ -8731, 10, -4 },
{ 13496, 10, -4 },
{ -154, 10, -2 },
{ -43247, 10, -4 },
{ 39728, 10, -4 },
{ 18849, 10, -4 },
{ 19, 10, -2 },
{ 39979, 10, -4 },
{ -47167, 10, -4 },
{ 27067, 10, -4 },
{ 35114, 10, -4 },
{ 1902, 10, -3 },
{ 4136, 10, -3 },
{ 27067, 10, -4 },
{ 35727, 10, -4 },
{ 18407, 10, -4 },
{ 35727, 10, -4 },
{ 18407, 10, -4 },
{ 32067, 10, -4 },
{ 22067, 10, -4 },
{ 27067, 10, -4 },
{ -13813, 10, -4 },
{ -12004, 10, -4 },
{ 17067, 10, -4 },
{ -23235, 10, -4 },
{ -377, 10, -3 },
{ 35727, 10, -4 },
{ -25045, 10, -4 },
{ 37067, 10, -4 },
{ 22067, 10, -4 },
{ 5262, 10, -4 },
{ 6652, 10, -4 },
{ 32067, 10, -4 },
{ -10463, 10, -4 },
{ -33279, 10, -4 },
{ 1374, 10, -4 },
{ 6059, 10, -4 },
{ -4567, 10, -4 },
{ -9725, 10, -4 },
{ 16999, 10, -4 },
{ -237, 10, -4 },
{ 35727, 10, -4 },
{ 44388, 10, -4 },
{ 6583, 10, -4 },
{ -16651, 10, -4 },
{ -32481, 10, -4 },
{ -2175, 10, -4 },
{ 15091, 10, -4 },
{ -16088, 10, -4 },
{ 1616, 10, -4 },
{ -26806, 10, -4 },
{ 35686, 10, -4 },
{ -40683, 10, -4 },
{ 15888, 10, -4 },
{ 25717, 10, -4 },
{ -47541, 10, -4 },
{ 2492, 10, -3 },
{ -44033, 10, -4 },
{ 15716, 10, -4 },
{ 37848, 10, -4 },
{ 41833, 10, -4 },
{ 12301, 10, -4 },
{ 16286, 10, -4 },
{ 41833, 10, -4 },
{ 37848, 10, -4 },
{ 16286, 10, -4 },
{ 12301, 10, -4 },
{ 41008, 10, -4 },
{ 24946, 10, -4 },
{ 20961, 10, -4 },
{ -7633, 10, -4 },
{ -12093, 10, -4 },
{ -29077, 10, -4 },
{ 1335, 10, -4 },
{ 35727, 10, -4 },
{ -19352, 10, -4 },
{ 10861, 10, -4 },
{ -4621, 10, -4 },
{ -8386, 10, -4 },
{ -16304, 10, -4 },
{ -35356, 10, -4 },
{ 6554, 10, -4 },
{ -10748, 10, -4 },
{ -5062, 10, -4 },
{ 1613, 10, -4 },
{ 41927, 10, -4 },
{ 35727, 10, -4 },
{ 29527, 10, -4 },
{ 41288, 10, -4 },
{ 49757, 10, -4 },
{ 47488, 10, -4 },
{ -13281, 10, -4 },
{ -11447, 10, -4 },
{ -20021, 10, -4 },
{ 47541, 10, -4 },
{ -20081, 10, -4 },
{ -38323, 10, -4 },
{ 1344, 10, -4 },
{ -728, 10, -3 },
{ -5693, 10, -4 },
{ 20196, 10, -4 },
{ -11305, 10, -4 },
{ -20033, 10, -4 },
{ -20871, 10, -4 },
{ 13001, 10, -4 },
{ -3765, 10, -4 },
{ -1463, 10, -4 },
{ 6997, 10, -4 },
{ -30196, 10, -4 },
{ 22889, 10, -4 },
{ 10783, 10, -4 },
{ -41941, 10, -4 },
{ -50203, 10, -4 },
{ -5314, 10, -3 },
{ 30025, 10, -4 },
{ -49875, 10, -4 },
{ -4611, 10, -3 },
{ -38192, 10, -4 },
{ 18776, 10, -4 },
{ 10324, 10, -4 },
{ 12656, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
wavy,
aromatic,
wavy,
aromatic,
wavy,
wedge-up,
aromatic,
crossed,
crossed,
crossed
},
aid1 {
24,
25,
26,
26,
27,
28,
30,
32,
33,
34,
37,
38,
39,
41,
42,
48,
50,
57
},
aid2 {
36,
2,
32,
34,
1,
40,
47,
42,
4,
38,
6,
46,
49,
51,
46,
53,
56,
59
}
}
}
}
}
},
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 "[(7S)-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
[(7S)-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 "[(7S)-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[23.6.1.14,7.05,31.026,30]
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 "[(7S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-hep
tamethyl-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 "[(7S)-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 [(7S)-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)/t23?,2
5?,26?,27?,30?,37?,38?,41?,45-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATEBXHFBFRCZMA-BNNCVWCESA-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 "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 "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 1,
atom-chiral-undef 8,
bond-chiral 3,
bond-chiral-def 0,
bond-chiral-undef 3,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}