PC-Compounds ::= {
{
id {
id cid 22829069
},
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 same,
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 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 {
{ 4293, 10, -3 },
{ 52981, 10, -4 },
{ 99613, 10, -4 },
{ 29226, 10, -4 },
{ 80275, 10, -4 },
{ 72115, 10, -4 },
{ 110371, 10, -4 },
{ 119413, 10, -4 },
{ 77768, 10, -4 },
{ 9062, 10, -3 },
{ 26611, 10, -4 },
{ 49092, 10, -4 },
{ 74928, 10, -4 },
{ 74928, 10, -4 },
{ 84817, 10, -4 },
{ 69092, 10, -4 },
{ 64092, 10, -4 },
{ 64092, 10, -4 },
{ 54092, 10, -4 },
{ 54092, 10, -4 },
{ 8439, 10, -3 },
{ 8439, 10, -3 },
{ 39244, 10, -4 },
{ 39796, 10, -4 },
{ 43146, 10, -4 },
{ 93051, 10, -4 },
{ 4628, 10, -3 },
{ 36662, 10, -4 },
{ 29397, 10, -4 },
{ 56115, 10, -4 },
{ 93051, 10, -4 },
{ 101711, 10, -4 },
{ 37459, 10, -4 },
{ 9289, 10, -3 },
{ 101711, 10, -4 },
{ 29961, 10, -4 },
{ 626, 10, -2 },
{ 10187, 10, -3 },
{ 46491, 10, -4 },
{ 28189, 10, -4 },
{ 89307, 10, -4 },
{ 110811, 10, -4 },
{ 8516, 10, -3 },
{ 21736, 10, -4 },
{ 2, 10, 0 },
{ 110891, 10, -4 },
{ 65487, 10, -4 },
{ 61802, 10, -4 },
{ 55522, 10, -4 },
{ 47289, 10, -4 },
{ 91973, 10, -4 },
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{ 83007, 10, -4 },
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{ 64554, 10, -4 },
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{ 63016, 10, -4 },
{ 63016, 10, -4 },
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{ 55169, 10, -4 },
{ 48266, 10, -4 },
{ 48266, 10, -4 },
{ 55169, 10, -4 },
{ 73002, 10, -4 },
{ 41365, 10, -4 },
{ 4032, 10, -3 },
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{ 45224, 10, -4 },
{ 50301, 10, -4 },
{ 32608, 10, -4 },
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{ 54466, 10, -4 },
{ 37954, 10, -4 },
{ 28839, 10, -4 },
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{ 31083, 10, -4 },
{ 67464, 10, -4 },
{ 49153, 10, -4 },
{ 31481, 10, -4 },
{ 22935, 10, -4 },
{ 24896, 10, -4 },
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{ 16987, 10, -4 },
{ 25722, 10, -4 },
{ 2212, 10, -3 },
{ 14174, 10, -4 },
{ 1788, 10, -3 },
{ 6765, 10, -3 },
{ 71297, 10, -4 },
{ 63323, 10, -4 },
{ 79613, 10, -4 },
{ 55058, 10, -4 },
{ 56203, 10, -4 },
{ 58184, 10, -4 },
{ 61122, 10, -4 },
{ 5286, 10, -3 },
{ 42184, 10, -4 },
{ 85998, 10, -4 },
{ 93627, 10, -4 },
{ 97949, 10, -4 },
{ 2972, 10, -3 },
{ 116491, 10, -4 },
{ 124952, 10, -4 },
{ 12265, 10, -3 },
{ 68683, 10, -4 },
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{ 56814, 10, -4 },
{ 75383, 10, -4 },
{ 84139, 10, -4 },
{ 83692, 10, -4 },
{ 64059, 10, -4 },
{ 23903, 10, -4 },
{ 27668, 10, -4 },
{ 35586, 10, -4 },
{ 79267, 10, -4 },
{ 72759, 10, -4 },
{ 66883, 10, -4 }
},
y {
{ -26562, 10, -4 },
{ 1705, 10, -4 },
{ -30009, 10, -4 },
{ 23151, 10, -4 },
{ -35297, 10, -4 },
{ -19865, 10, -4 },
{ 15789, 10, -4 },
{ 82, 10, -3 },
{ -1478, 10, -3 },
{ 37783, 10, -4 },
{ -20758, 10, -4 },
{ 5789, 10, -4 },
{ 13836, 10, -4 },
{ -2258, 10, -4 },
{ 21464, 10, -4 },
{ 5789, 10, -4 },
{ 14449, 10, -4 },
{ -2871, 10, -4 },
{ 14449, 10, -4 },
{ -2871, 10, -4 },
{ 10789, 10, -4 },
{ 789, 10, -4 },
{ 4053, 10, -4 },
{ -9527, 10, -4 },
{ -105, 10, -4 },
{ -4211, 10, -4 },
{ -1714, 10, -3 },
{ 7508, 10, -4 },
{ 2317, 10, -4 },
{ -1533, 10, -3 },
{ 15789, 10, -4 },
{ 789, 10, -4 },
{ 17476, 10, -4 },
{ -14626, 10, -4 },
{ 10789, 10, -4 },
{ -11336, 10, -4 },
{ -22942, 10, -4 },
{ -19904, 10, -4 },
{ 21769, 10, -4 },
{ 12818, 10, -4 },
{ -31003, 10, -4 },
{ -428, 10, -3 },
{ -21515, 10, -4 },
{ -4111, 10, -4 },
{ 5736, 10, -4 },
{ -14696, 10, -4 },
{ -1184, 10, -3 },
{ -32911, 10, -4 },
{ 26062, 10, -4 },
{ 31737, 10, -4 },
{ -40641, 10, -4 },
{ -19662, 10, -4 },
{ -38586, 10, -4 },
{ 31299, 10, -4 },
{ -28371, 10, -4 },
{ 3603, 10, -3 },
{ 34649, 10, -4 },
{ -26566, 10, -4 },
{ 30356, 10, -4 },
{ -37793, 10, -4 },
{ 44636, 10, -4 },
{ 1657, 10, -3 },
{ 20555, 10, -4 },
{ -8977, 10, -4 },
{ -4992, 10, -4 },
{ 20555, 10, -4 },
{ 1657, 10, -3 },
{ -4992, 10, -4 },
{ -8977, 10, -4 },
{ 19729, 10, -4 },
{ 9879, 10, -4 },
{ -2052, 10, -4 },
{ -15369, 10, -4 },
{ 5737, 10, -4 },
{ -21859, 10, -4 },
{ 2816, 10, -4 },
{ -3302, 10, -4 },
{ -9353, 10, -4 },
{ 23656, 10, -4 },
{ -5239, 10, -4 },
{ -12458, 10, -4 },
{ -17434, 10, -4 },
{ -26787, 10, -4 },
{ 1617, 10, -3 },
{ 18072, 10, -4 },
{ 16111, 10, -4 },
{ 7565, 10, -4 },
{ 638, 10, -4 },
{ -8097, 10, -4 },
{ -8861, 10, -4 },
{ 11562, 10, -4 },
{ 7856, 10, -4 },
{ -9, 10, -3 },
{ -1765, 10, -3 },
{ -9676, 10, -4 },
{ -603, 10, -3 },
{ 18094, 10, -4 },
{ 7546, 10, -4 },
{ -35572, 10, -4 },
{ 20463, 10, -4 },
{ 28724, 10, -4 },
{ 31662, 10, -4 },
{ 35256, 10, -4 },
{ -42295, 10, -4 },
{ -46617, 10, -4 },
{ -38988, 10, -4 },
{ 29331, 10, -4 },
{ -25043, 10, -4 },
{ -22741, 10, -4 },
{ -14281, 10, -4 },
{ -44636, 10, -4 },
{ -2217, 10, -4 },
{ 42211, 10, -4 },
{ -31168, 10, -4 },
{ -3072, 10, -3 },
{ -21964, 10, -4 },
{ 24176, 10, -4 },
{ -35716, 10, -4 },
{ -43635, 10, -4 },
{ -3987, 10, -3 },
{ 44952, 10, -4 },
{ 50828, 10, -4 },
{ 4432, 10, -3 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
wavy,
aromatic,
wavy,
aromatic,
wavy,
wavy,
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 "[(9Z,19Z,21E)-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
[(9Z,19Z,21E)-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 "[(9Z,19Z,21E)-2,15,17-trihydroxy-11-m
ethoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxos
piro[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 "[(9Z,19Z,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,1
8,22-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 "[(9Z,19Z,21E)-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 [(9Z,19Z,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+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATEBXHFBFRCZMA-URACGSJNSA-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)(O/C=C\C(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 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}