PC-Compounds ::= {
{
id {
id cid 5282079
},
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,
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,
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h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
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h,
h,
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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,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
25,
26,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53
},
aid2 {
12,
28,
13,
34,
27,
92,
28,
33,
97,
34,
39,
112,
41,
113,
42,
114,
13,
14,
22,
55,
12,
16,
21,
54,
17,
56,
15,
57,
18,
58,
59,
19,
60,
61,
23,
62,
63,
20,
64,
65,
20,
29,
24,
66,
67,
68,
69,
70,
71,
72,
73,
74,
26,
31,
28,
75,
76,
26,
27,
32,
77,
78,
30,
79,
80,
81,
82,
33,
83,
84,
85,
86,
87,
88,
89,
90,
35,
91,
36,
93,
94,
95,
37,
96,
38,
98,
43,
44,
40,
41,
99,
42,
100,
101,
45,
102,
46,
103,
104,
105,
106,
47,
107,
48,
108,
109,
110,
111,
49,
51,
50,
52,
53,
115,
53,
116,
120,
121,
122,
117,
118,
119,
123
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
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,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 13,
top 22,
bottom 14,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 21,
bottom 16,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 17,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 10,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 26,
top 32,
bottom 27,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 25,
bottom 30,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 30,
bottom 35,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 7,
top 40,
bottom 41,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 8,
top 45,
bottom 39,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 9,
top 46,
bottom 40,
below 103,
parity counterclockwise,
type tetrahedral
},
planar {
left 18,
ltop 14,
lbottom 29,
right 20,
rtop 68,
rbottom 17,
parity opposite,
type planar
},
planar {
left 23,
ltop 16,
lbottom 31,
right 26,
rtop 78,
rbottom 25,
parity opposite,
type planar
},
planar {
left 36,
ltop 34,
lbottom 96,
right 37,
rtop 98,
rbottom 38,
parity opposite,
type planar
},
planar {
left 38,
ltop 37,
lbottom 43,
right 44,
rtop 107,
rbottom 47,
parity opposite,
type planar
},
planar {
left 45,
ltop 41,
lbottom 108,
right 48,
rtop 52,
rbottom 50,
parity opposite,
type planar
},
planar {
left 47,
ltop 44,
lbottom 51,
right 49,
rtop 115,
rbottom 53,
parity opposite,
type planar
},
planar {
left 50,
ltop 48,
lbottom 116,
right 53,
rtop 123,
rbottom 49,
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 {
{ 198574, 10, -4 },
{ 163933, 10, -4 },
{ 259196, 10, -4 },
{ 207235, 10, -4 },
{ 285177, 10, -4 },
{ 155273, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 172594, 10, -4 },
{ 215895, 10, -4 },
{ 207235, 10, -4 },
{ 172594, 10, -4 },
{ 181254, 10, -4 },
{ 181254, 10, -4 },
{ 224555, 10, -4 },
{ 207235, 10, -4 },
{ 189914, 10, -4 },
{ 181254, 10, -4 },
{ 198574, 10, -4 },
{ 215895, 10, -4 },
{ 163933, 10, -4 },
{ 233215, 10, -4 },
{ 189914, 10, -4 },
{ 250536, 10, -4 },
{ 241876, 10, -4 },
{ 259196, 10, -4 },
{ 198574, 10, -4 },
{ 189914, 10, -4 },
{ 267856, 10, -4 },
{ 233215, 10, -4 },
{ 250536, 10, -4 },
{ 276517, 10, -4 },
{ 155273, 10, -4 },
{ 276517, 10, -4 },
{ 146613, 10, -4 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 221264, 10, -4 },
{ 177963, 10, -4 },
{ 207235, 10, -4 },
{ 167224, 10, -4 },
{ 177269, 10, -4 },
{ 185239, 10, -4 },
{ 183374, 10, -4 },
{ 18736, 10, -3 },
{ 22057, 10, -3 },
{ 22854, 10, -3 },
{ 209355, 10, -4 },
{ 21334, 10, -3 },
{ 179133, 10, -4 },
{ 175148, 10, -4 },
{ 198574, 10, -4 },
{ 222095, 10, -4 },
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{ 209695, 10, -4 },
{ 160833, 10, -4 },
{ 158564, 10, -4 },
{ 167033, 10, -4 },
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{ 282717, 10, -4 },
{ 146613, 10, -4 },
{ 290546, 10, -4 },
{ 137953, 10, -4 },
{ 5672, 10, -3 },
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{ 38705, 10, -4 },
{ 6538, 10, -3 },
{ 3403, 10, -3 },
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{ 129292, 10, -4 },
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{ 120632, 10, -4 },
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{ 2783, 10, -3 },
{ 3403, 10, -3 },
{ 4023, 10, -3 },
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{ 54641, 10, -4 },
{ 2, 10, 0 },
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{ 77331, 10, -4 },
{ 71131, 10, -4 },
{ 118172, 10, -4 },
{ 111972, 10, -4 },
{ 105772, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ 56, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 206, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ -94, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ -94, 10, -2 },
{ 156, 10, -2 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ -144, 10, -2 },
{ 56, 10, -2 },
{ 206, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ 87, 10, -2 },
{ -63, 10, -2 },
{ 91, 10, -2 },
{ -25, 10, -2 },
{ -1915, 10, -3 },
{ -1915, 10, -3 },
{ -226, 10, -4 },
{ 6677, 10, -4 },
{ -4149, 10, -4 },
{ -4149, 10, -4 },
{ -15226, 10, -4 },
{ -8323, 10, -4 },
{ 21426, 10, -4 },
{ 14523, 10, -4 },
{ -206, 10, -2 },
{ 156, 10, -2 },
{ 218, 10, -2 },
{ 156, 10, -2 },
{ -9031, 10, -4 },
{ -175, 10, -2 },
{ -19769, 10, -4 },
{ 25349, 10, -4 },
{ 25349, 10, -4 },
{ 87, 10, -2 },
{ -56, 10, -2 },
{ -25, 10, -2 },
{ 6, 10, -2 },
{ 68, 10, -2 },
{ 6, 10, -2 },
{ 1035, 10, -3 },
{ 1035, 10, -3 },
{ 156, 10, -2 },
{ 218, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 218, 10, -2 },
{ 156, 10, -2 },
{ 68, 10, -2 },
{ -125, 10, -2 },
{ -94, 10, -2 },
{ -156, 10, -2 },
{ -94, 10, -2 },
{ 118, 10, -2 },
{ 25, 10, -2 },
{ -56, 10, -2 },
{ -25, 10, -2 },
{ 1035, 10, -3 },
{ 1035, 10, -3 },
{ 87, 10, -2 },
{ 68, 10, -2 },
{ 156, 10, -2 },
{ 218, 10, -2 },
{ 156, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ -94, 10, -2 },
{ -156, 10, -2 },
{ -94, 10, -2 },
{ -125, 10, -2 },
{ 187, 10, -2 },
{ 25, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 156, 10, -2 },
{ 218, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 218, 10, -2 },
{ 156, 10, -2 },
{ 118, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
10,
11,
12,
13,
25,
27,
33,
39,
41,
42
},
aid2 {
22,
21,
56,
2,
32,
3,
5,
7,
8,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 135, 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 "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 18
},
{
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 "2021.10.14"
},
value binary '00000371F07C3C000000000000000000000000000000000000000000
00000000000000000000001A00000800000D14A08002020800000600880220D208000000002000
0008080100004809141200210002500005C00009B183C8ECECCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6S,7S,9E,12R)-12-[(E,1S,5R,6R,8R)-6,8-dihydroxy-1,3,5-tr
imethyl-non-3-enyl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl]
(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethyl-hexadeca-2
,4,6,8,10-pentaenoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-t
rimethylhexadeca-2,4,6,8,10-pentaenoic acid
[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-
7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6S,7S,9E,12R)-12-[(E,
2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-
yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl]
(2E,4E,6E,8E,10E,12S,13S,15<
I>S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dime
thyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl]
(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,
4,6,8,10-pentaenoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-4,6-dimethyl-7,9-bis(o
xidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl]
(2E,4E,6E,8E,10E,12S,13S,15S)-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadec
a-2,4,6,8,10-pentaenoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-t
rimethyl-hexadeca-2,4,6,8,10-pentaenoic acid
[(6S,7S,9E,12R)-12-[(E,1S,5R,6R,8R)-6,8-dihydroxy-1,3,5-trimethyl-non-3-enyl]
-2-keto-7,9-dimethyl-1-oxacyclododec-9-en-6-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37
(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35
(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,1
2,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32-
23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WKTLNJXZVDLRTJ-QRRXZRELSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 87, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "742.50198381"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C44H70O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "743.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC=CC(=CC(C(CC(C)O)O
)O)C)C)C)C(C)CC(=CC(C)C(CC(C)O)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1C/C(=C/C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C
/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H]
(C[C@@H](C)O)O)/C)/C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 154, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "742.50198381"
}
},
count {
heavy-atom 53,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 7,
bond-chiral-def 7,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}