PC-Compounds ::= {
{
id {
id cid 5381226
},
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
},
element {
o,
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,
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,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
54,
54,
55,
55,
55,
56,
58,
58,
58,
59,
59,
59
},
aid2 {
19,
31,
18,
77,
22,
82,
24,
34,
32,
35,
35,
39,
31,
38,
45,
116,
53,
117,
46,
57,
15,
47,
48,
50,
51,
58,
56,
104,
52,
57,
109,
18,
19,
23,
60,
20,
61,
21,
62,
22,
26,
63,
24,
27,
64,
25,
65,
66,
67,
68,
29,
69,
28,
30,
70,
71,
72,
73,
74,
75,
76,
78,
79,
80,
32,
81,
33,
83,
36,
84,
41,
85,
86,
87,
88,
38,
42,
89,
90,
91,
38,
39,
40,
44,
43,
46,
54,
92,
93,
94,
95,
45,
53,
45,
55,
49,
50,
96,
97,
51,
98,
99,
52,
56,
100,
101,
102,
103,
53,
57,
59,
106,
107,
108,
105,
110,
111,
112,
113,
114,
115
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 23,
bottom 19,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 17,
bottom 20,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 21,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 22,
bottom 26,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 24,
bottom 27,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 25,
bottom 20,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 29,
bottom 21,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 28,
bottom 30,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 5,
top 6,
bottom 38,
below 42,
parity clockwise,
type tetrahedral
},
planar {
left 29,
ltop 24,
lbottom 81,
right 32,
rtop 84,
rbottom 5,
parity opposite,
type planar
},
planar {
left 30,
ltop 25,
lbottom 83,
right 33,
rtop 85,
rbottom 41,
parity opposite,
type planar
},
planar {
left 41,
ltop 33,
lbottom 92,
right 54,
rtop 57,
rbottom 59,
parity same,
type planar
},
planar {
left 49,
ltop 46,
lbottom 52,
right 56,
rtop 105,
rbottom 15,
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
},
conformers {
{
x {
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{ 40939, 10, -4 },
{ 47575, 10, -4 },
{ 8646, 10, -3 },
{ 104338, 10, -4 },
{ 109068, 10, -4 },
{ 47905, 10, -4 },
{ 85344, 10, -4 },
{ 93037, 10, -4 },
{ 75553, 10, -4 },
{ 75553, 10, -4 },
{ 41017, 10, -4 },
{ 54663, 10, -4 },
{ 61431, 10, -4 },
{ 51279, 10, -4 },
{ 57397, 10, -4 },
{ 55197, 10, -4 },
{ 45384, 10, -4 },
{ 61772, 10, -4 },
{ 37083, 10, -4 },
{ 71584, 10, -4 },
{ 37762, 10, -4 },
{ 46054, 10, -4 },
{ 79885, 10, -4 },
{ 29461, 10, -4 },
{ 27271, 10, -4 },
{ 80747, 10, -4 },
{ 2, 10, 0 },
{ 88865, 10, -4 },
{ 3014, 10, -3 },
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{ 97166, 10, -4 },
{ 3912, 10, -3 },
{ 83223, 10, -4 },
{ 105017, 10, -4 },
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{ 101698, 10, -4 },
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{ 5898, 10, -3 },
{ 61337, 10, -4 },
{ 64888, 10, -4 },
{ 56871, 10, -4 },
{ 98407, 10, -4 },
{ 80958, 10, -4 }
},
y {
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{ -24682, 10, -4 },
{ 1755, 10, -4 },
{ -32517, 10, -4 },
{ -18006, 10, -4 },
{ 1049, 10, -4 },
{ -35746, 10, -4 },
{ -4936, 10, -4 },
{ 3272, 10, -3 },
{ 33066, 10, -4 },
{ -7626, 10, -4 },
{ 13211, 10, -4 },
{ 19524, 10, -4 },
{ 38344, 10, -4 },
{ 10114, 10, -4 },
{ 13527, 10, -4 },
{ -13798, 10, -4 },
{ -15725, 10, -4 },
{ -21333, 10, -4 },
{ -10148, 10, -4 },
{ -19406, 10, -4 },
{ -171, 10, -4 },
{ -9748, 10, -4 },
{ -24982, 10, -4 },
{ 5405, 10, -4 },
{ -12075, 10, -4 },
{ -15401, 10, -4 },
{ 8643, 10, -4 },
{ -20582, 10, -4 },
{ 15382, 10, -4 },
{ -38147, 10, -4 },
{ -26158, 10, -4 },
{ 19782, 10, -4 },
{ -41978, 10, -4 },
{ -8029, 10, -4 },
{ -47754, 10, -4 },
{ 272, 10, -3 },
{ -6998, 10, -4 },
{ 772, 10, -3 },
{ 772, 10, -3 },
{ 29759, 10, -4 },
{ -10443, 10, -4 },
{ 1772, 10, -3 },
{ 1772, 10, -3 },
{ 2272, 10, -3 },
{ 2373, 10, -4 },
{ 2716, 10, -3 },
{ 21298, 10, -4 },
{ 7512, 10, -4 },
{ 3657, 10, -3 },
{ 30708, 10, -4 },
{ 17928, 10, -4 },
{ 23066, 10, -4 },
{ 29081, 10, -4 },
{ 2272, 10, -3 },
{ 2478, 10, -4 },
{ 19104, 10, -4 },
{ 47754, 10, -4 },
{ 32682, 10, -4 },
{ -1107, 10, -3 },
{ -21406, 10, -4 },
{ -26479, 10, -4 },
{ -15577, 10, -4 },
{ -13218, 10, -4 },
{ -4843, 10, -4 },
{ -4079, 10, -4 },
{ -7237, 10, -4 },
{ -15417, 10, -4 },
{ -30848, 10, -4 },
{ 1328, 10, -4 },
{ -5991, 10, -4 },
{ -1327, 10, -3 },
{ -18159, 10, -4 },
{ -21082, 10, -4 },
{ -12918, 10, -4 },
{ -972, 10, -3 },
{ -25073, 10, -4 },
{ 14509, 10, -4 },
{ 10651, 10, -4 },
{ 2778, 10, -4 },
{ -14396, 10, -4 },
{ -3553, 10, -4 },
{ 18839, 10, -4 },
{ -32337, 10, -4 },
{ 17271, 10, -4 },
{ -39971, 10, -4 },
{ -47844, 10, -4 },
{ -43986, 10, -4 },
{ -49474, 10, -4 },
{ -53711, 10, -4 },
{ -46034, 10, -4 },
{ 34431, 10, -4 },
{ -1646, 10, -3 },
{ -1194, 10, -3 },
{ -4427, 10, -4 },
{ 30239, 10, -4 },
{ 22395, 10, -4 },
{ 15098, 10, -4 },
{ 20245, 10, -4 },
{ 4277, 10, -3 },
{ 37623, 10, -4 },
{ 27629, 10, -4 },
{ 35473, 10, -4 },
{ 7972, 10, -4 },
{ -2879, 10, -4 },
{ 1735, 10, -3 },
{ 2582, 10, -3 },
{ 28089, 10, -4 },
{ 8519, 10, -4 },
{ 45656, 10, -4 },
{ 53588, 10, -4 },
{ 49852, 10, -4 },
{ 26898, 10, -4 },
{ 34915, 10, -4 },
{ 38466, 10, -4 },
{ 3582, 10, -3 },
{ 36104, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
18,
19,
20,
21,
22,
24,
25,
35,
37,
37,
39,
40,
43,
44
},
aid2 {
23,
2,
1,
26,
27,
3,
4,
28,
42,
39,
40,
44,
43,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 175, 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 15
},
{
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 6
},
{
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 '00000371F07FBC000000000000000000000000000001200000003C40
80000000000048810000001E00180800000D1CE19806020E83E206008802A5D658028208002420
0018A8814C08C81C773E86B51EB67960A5E4158CB9C7DBECFCCEE000030800180000C000061000
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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,
17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpip
erazin-1-yl)amino]methylene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1
.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-
11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methyl-1-piperazinyl)amino]m
ethylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triac
onta-1(28),2,4,9,19,21,25(29)-heptaen-13-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,9E,11S,12R,13S,14<
I>R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[
[(4-methylpiperazin-1-yl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azate
tracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,2
5(29)-heptaen-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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,
17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpip
erazin-1-yl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3
.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-11-me
thoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methyl
idene]-2,15,17,29-tetrakis(oxidanyl)-6,23,27-tris(oxidanylidene)-8,30-dioxa-24
-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-
6,23,27-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpipera
zino)amino]methylene]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-
1(28),2,4,9,19,21,25(29)-heptaen-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/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20
-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8
,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19
-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-
13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FZYOVNIOYYPUPY-ZTWDQPHTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "822.40512330"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H58N4O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "822.9"
},
{
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=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C
(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=O)C2=CNN5CCN(CC5)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)NC\2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=
O)(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)/C2=C/NN5CCN(CC5)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 { 217, 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 "822.40512330"
}
},
count {
heavy-atom 59,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}