PC-Compounds ::= {
{
id {
id cid 45356259
},
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 36,
bottom 27,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 24,
bottom 28,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 24,
bottom 30,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 33,
bottom 40,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 27,
top 37,
bottom 47,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 39,
bottom 28,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 48,
bottom 30,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 33,
top 49,
bottom 50,
below 84,
parity clockwise,
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 same,
type planar
},
planar {
left 50,
ltop 39,
lbottom 103,
right 56,
rtop 113,
rbottom 59,
parity opposite,
type planar
},
planar {
left 57,
ltop 54,
lbottom 61,
right 59,
rtop 117,
rbottom 56,
parity opposite,
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 {
{ 39102, 10, -4 },
{ 22628, 10, -4 },
{ 96797, 10, -4 },
{ 5, 10, 0 },
{ 77459, 10, -4 },
{ 55555, 10, -4 },
{ 107555, 10, -4 },
{ 116597, 10, -4 },
{ 72575, 10, -4 },
{ 92313, 10, -4 },
{ 21837, 10, -4 },
{ 46276, 10, -4 },
{ 72112, 10, -4 },
{ 72112, 10, -4 },
{ 82001, 10, -4 },
{ 66276, 10, -4 },
{ 61276, 10, -4 },
{ 61276, 10, -4 },
{ 51276, 10, -4 },
{ 51276, 10, -4 },
{ 81574, 10, -4 },
{ 81574, 10, -4 },
{ 36276, 10, -4 },
{ 40697, 10, -4 },
{ 32463, 10, -4 },
{ 90234, 10, -4 },
{ 399, 10, -2 },
{ 33261, 10, -4 },
{ 29848, 10, -4 },
{ 49868, 10, -4 },
{ 90234, 10, -4 },
{ 98895, 10, -4 },
{ 42293, 10, -4 },
{ 90074, 10, -4 },
{ 98895, 10, -4 },
{ 50614, 10, -4 },
{ 56352, 10, -4 },
{ 99054, 10, -4 },
{ 4309, 10, -3 },
{ 26776, 10, -4 },
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{ 2, 10, 0 },
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{ 59382, 10, -4 },
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{ 76314, 10, -4 },
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{ 67102, 10, -4 },
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{ 37706, 10, -4 },
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{ 343, 10, -2 },
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{ 25863, 10, -4 },
{ 5316, 10, -3 },
{ 47012, 10, -4 },
{ 53753, 10, -4 },
{ 5596, 10, -3 },
{ 47474, 10, -4 },
{ 513, 10, -2 },
{ 37985, 10, -4 },
{ 31496, 10, -4 },
{ 22756, 10, -4 },
{ 22057, 10, -4 },
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{ 27442, 10, -4 },
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{ 20551, 10, -4 },
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{ 50068, 10, -4 },
{ 44382, 10, -4 },
{ 37707, 10, -4 },
{ 5572, 10, -3 },
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{ 90811, 10, -4 },
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{ 28778, 10, -4 },
{ 35453, 10, -4 },
{ 83292, 10, -4 },
{ 77606, 10, -4 },
{ 70931, 10, -4 }
},
y {
{ -28105, 10, -4 },
{ -4304, 10, -4 },
{ -34195, 10, -4 },
{ 5397, 10, -4 },
{ -39482, 10, -4 },
{ -36515, 10, -4 },
{ 11603, 10, -4 },
{ -3365, 10, -4 },
{ -23563, 10, -4 },
{ 30324, 10, -4 },
{ -26724, 10, -4 },
{ 1603, 10, -4 },
{ 9651, 10, -4 },
{ -6444, 10, -4 },
{ 17278, 10, -4 },
{ 1603, 10, -4 },
{ 10264, 10, -4 },
{ -7057, 10, -4 },
{ 10264, 10, -4 },
{ -7057, 10, -4 },
{ 6603, 10, -4 },
{ -3397, 10, -4 },
{ 1603, 10, -4 },
{ -8169, 10, -4 },
{ -2494, 10, -4 },
{ -8397, 10, -4 },
{ -18137, 10, -4 },
{ 7474, 10, -4 },
{ 9264, 10, -4 },
{ -18935, 10, -4 },
{ 11603, 10, -4 },
{ -3397, 10, -4 },
{ 11767, 10, -4 },
{ -18812, 10, -4 },
{ 6603, 10, -4 },
{ -2345, 10, -4 },
{ -26547, 10, -4 },
{ -24089, 10, -4 },
{ 21736, 10, -4 },
{ 15087, 10, -4 },
{ -35189, 10, -4 },
{ -8465, 10, -4 },
{ -25701, 10, -4 },
{ 7527, 10, -4 },
{ 18661, 10, -4 },
{ -18881, 10, -4 },
{ -15857, 10, -4 },
{ -24738, 10, -4 },
{ 31704, 10, -4 },
{ 20938, 10, -4 },
{ -44827, 10, -4 },
{ -23848, 10, -4 },
{ -30412, 10, -4 },
{ 27246, 10, -4 },
{ -32398, 10, -4 },
{ 29172, 10, -4 },
{ 34859, 10, -4 },
{ -4219, 10, -3 },
{ 28374, 10, -4 },
{ -42366, 10, -4 },
{ 44827, 10, -4 },
{ 12384, 10, -4 },
{ 16369, 10, -4 },
{ -13163, 10, -4 },
{ -9178, 10, -4 },
{ 16369, 10, -4 },
{ 12384, 10, -4 },
{ -9178, 10, -4 },
{ -13163, 10, -4 },
{ 15544, 10, -4 },
{ -1179, 10, -4 },
{ -443, 10, -3 },
{ -12889, 10, -4 },
{ -8336, 10, -4 },
{ -20799, 10, -4 },
{ 4335, 10, -4 },
{ 14013, 10, -4 },
{ -13681, 10, -4 },
{ 15788, 10, -4 },
{ -7691, 10, -4 },
{ 795, 10, -4 },
{ 3001, 10, -4 },
{ -30141, 10, -4 },
{ 25254, 10, -4 },
{ 19107, 10, -4 },
{ 19806, 10, -4 },
{ 11066, 10, -4 },
{ 13633, 10, -4 },
{ 6451, 10, -4 },
{ 1421, 10, -4 },
{ 1654, 10, -3 },
{ 24487, 10, -4 },
{ 20781, 10, -4 },
{ -21756, 10, -4 },
{ -13949, 10, -4 },
{ -9958, 10, -4 },
{ 14616, 10, -4 },
{ -10145, 10, -4 },
{ -18675, 10, -4 },
{ 31209, 10, -4 },
{ 37884, 10, -4 },
{ 32198, 10, -4 },
{ 15338, 10, -4 },
{ -4648, 10, -3 },
{ -50802, 10, -4 },
{ -43173, 10, -4 },
{ 4365, 10, -4 },
{ -29229, 10, -4 },
{ -26927, 10, -4 },
{ -18466, 10, -4 },
{ -27021, 10, -4 },
{ -6403, 10, -4 },
{ 34771, 10, -4 },
{ -47295, 10, -4 },
{ -45708, 10, -4 },
{ -37085, 10, -4 },
{ 22475, 10, -4 },
{ -41872, 10, -4 },
{ -48547, 10, -4 },
{ -42861, 10, -4 },
{ 44332, 10, -4 },
{ 51007, 10, -4 },
{ 45321, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
wedge-down,
aromatic,
wedge-down,
aromatic,
wedge-up,
wedge-up,
aromatic
},
aid1 {
24,
25,
26,
26,
27,
28,
30,
32,
33,
34,
37,
38,
39,
41,
42
},
aid2 {
36,
2,
32,
34,
1,
40,
47,
42,
4,
38,
6,
46,
49,
51,
46
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-t
rihydroxy-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,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-11-methox
y-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,9Z,11S,12R,13S,14<
I>R,15R,16R,17S,18S,19E,21E)-2,1
5,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpro
pyl)-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,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-t
rihydroxy-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-11-methox
y-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,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-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+/t23-,25+,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-RHJOOMPHSA-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 "C[C@H]1/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)(O/C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@
H]1O)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 9,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}