PC-Compounds ::= {
{
id {
id cid 53300298
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
30,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52
},
aid2 {
14,
27,
19,
84,
32,
33,
33,
38,
31,
41,
31,
108,
34,
53,
27,
29,
37,
112,
53,
53,
119,
120,
14,
16,
20,
54,
15,
55,
18,
22,
56,
17,
57,
58,
19,
24,
59,
21,
60,
61,
23,
62,
63,
64,
65,
25,
26,
66,
67,
68,
69,
28,
29,
70,
71,
72,
73,
35,
74,
75,
76,
77,
30,
78,
79,
80,
42,
31,
81,
82,
40,
35,
39,
83,
36,
85,
36,
37,
86,
89,
87,
88,
38,
90,
48,
91,
43,
92,
93,
45,
94,
95,
44,
46,
96,
50,
97,
98,
47,
99,
100,
45,
51,
101,
49,
52,
49,
102,
103,
104,
105,
106,
107,
109,
110,
111,
113,
114,
115,
116,
117,
118
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 16,
bottom 20,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 15,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 18,
bottom 22,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 24,
bottom 19,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 17,
bottom 23,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 26,
bottom 25,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 19,
top 29,
bottom 28,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 6,
bottom 30,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 39,
bottom 35,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 3,
top 36,
bottom 4,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 7,
top 37,
bottom 36,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 10,
top 34,
bottom 38,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 4,
top 37,
bottom 48,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 44,
bottom 46,
below 96,
parity any,
type tetrahedral
},
planar {
left 25,
ltop 21,
lbottom 74,
right 35,
rtop 32,
rbottom 89,
parity any,
type planar
},
planar {
left 46,
ltop 41,
lbottom 52,
right 49,
rtop 47,
rbottom 107,
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
},
conformers {
{
x {
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 137953, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 77331, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 137953, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 97942, 10, -4 },
{ 108681, 10, -4 },
{ 100021, 10, -4 },
{ 118078, 10, -4 },
{ 114092, 10, -4 },
{ 111972, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 120632, 10, -4 },
{ 91551, 10, -4 },
{ 89282, 10, -4 },
{ 97751, 10, -4 },
{ 71962, 10, -4 },
{ 100851, 10, -4 },
{ 94651, 10, -4 },
{ 88451, 10, -4 },
{ 115263, 10, -4 },
{ 100212, 10, -4 },
{ 97942, 10, -4 },
{ 106412, 10, -4 },
{ 827, 10, -2 },
{ 65571, 10, -4 },
{ 63301, 10, -4 },
{ 71771, 10, -4 },
{ 108872, 10, -4 },
{ 106603, 10, -4 },
{ 115072, 10, -4 },
{ 122753, 10, -4 },
{ 126738, 10, -4 },
{ 68671, 10, -4 },
{ 134662, 10, -4 },
{ 5135, 10, -3 },
{ 48059, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 63301, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 131413, 10, -4 },
{ 135398, 10, -4 },
{ 117341, 10, -4 },
{ 123187, 10, -4 },
{ 127172, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 134662, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 94651, 10, -4 },
{ 134662, 10, -4 },
{ 134853, 10, -4 },
{ 143322, 10, -4 },
{ 141053, 10, -4 },
{ 2, 10, 0 },
{ 126832, 10, -4 },
{ 120632, 10, -4 },
{ 114432, 10, -4 },
{ 109512, 10, -4 },
{ 103312, 10, -4 },
{ 97112, 10, -4 },
{ 2866, 10, -3 },
{ 39399, 10, -4 }
},
y {
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -0, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ -4, 10, 0 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ -55, 10, -1 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ -6, 10, 0 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ -0, 10, 0 },
{ -69, 10, -2 },
{ -31, 10, -2 },
{ 81, 10, -2 },
{ -16077, 10, -4 },
{ -9174, 10, -4 },
{ -312, 10, -2 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ -238, 10, -2 },
{ -9631, 10, -4 },
{ -181, 10, -2 },
{ -20369, 10, -4 },
{ 81, 10, -2 },
{ 15, 10, -1 },
{ 212, 10, -2 },
{ 15, 10, -1 },
{ -369, 10, -2 },
{ -24631, 10, -4 },
{ -331, 10, -2 },
{ -35369, 10, -4 },
{ 181, 10, -2 },
{ 5369, 10, -4 },
{ -31, 10, -2 },
{ -5369, 10, -4 },
{ -39631, 10, -4 },
{ -481, 10, -2 },
{ -50369, 10, -4 },
{ 14174, 10, -4 },
{ 21077, 10, -4 },
{ 362, 10, -2 },
{ -281, 10, -2 },
{ 362, 10, -2 },
{ 119, 10, -2 },
{ 14174, 10, -4 },
{ 21077, 10, -4 },
{ 169, 10, -2 },
{ 138, 10, -2 },
{ 362, 10, -2 },
{ 29174, 10, -4 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 36077, 10, -4 },
{ 419, 10, -2 },
{ -53923, 10, -4 },
{ -60826, 10, -4 },
{ 50826, 10, -4 },
{ 43923, 10, -4 },
{ 481, 10, -2 },
{ 5475, 10, -3 },
{ 5475, 10, -3 },
{ 40369, 10, -4 },
{ 381, 10, -2 },
{ 29631, 10, -4 },
{ 388, 10, -2 },
{ 281, 10, -2 },
{ -65369, 10, -4 },
{ -631, 10, -2 },
{ -54631, 10, -4 },
{ 181, 10, -2 },
{ 6, 10, 0 },
{ 662, 10, -2 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 662, 10, -2 },
{ 6, 10, 0 },
{ -131, 10, -2 },
{ -131, 10, -2 }
},
style {
annotation {
wedge-up,
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
crossed,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wavy,
crossed
},
aid1 {
13,
14,
15,
17,
19,
21,
23,
25,
31,
32,
33,
34,
37,
38,
41,
46
},
aid2 {
20,
1,
22,
24,
2,
26,
28,
35,
6,
3,
3,
7,
10,
48,
46,
49
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 131, 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 11
},
{
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 4
},
{
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 11
},
{
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 '00000371F07E3C000000000000000000000000000000000000002440
00000000000000000000001E00100800000D14B080030208004006008802A0D218000000002000
000808010000091114160021002A500005E0000F2003C8E8EC8E00000000000000000000000000
000000000000000000'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 "[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,6R,8R,11S)-1-hydroxy-5-[(
1R,3R,4S,5S)-4-hydroxy-1,3,5-trimethyl-6-oxo-octyl]-6,8,16,18-tetramethyl-3-ox
o-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyl-tetrahyd
ropyran-4-yl] carbamate"
},
{
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 "carbamic acid
[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,6R,8R,11S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydr
oxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicycl
o[15.3.1]heneicosa-9,15,18-trien-11-yl]oxy]-2-methyl-4-oxanyl] 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 "[(2R,3R,4R,6R)-3-hydroxy-6-[[(
1R,6R,8R,11S)-1-hydroxy-5-[(2R,4R,5<
I>S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetrameth
yl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methylox
an-4-yl] carbamate"
},
{
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 "[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,6R,8R,11S)-1-hydroxy-5-[(
2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-o
xo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-y
l] carbamate"
},
{
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 "[(2R,3R,4R,6R)-6-[[(1R,6R,8R,11S)-5-[(2R,4R,5S,6S)-4,6-dim
ethyl-5-oxidanyl-7-oxidanylidene-nonan-2-yl]-6,8,16,18-tetramethyl-1-oxidanyl-
3-oxidanylidene-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-m
ethyl-3-oxidanyl-oxan-4-yl] carbamate"
},
{
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 "carbamic acid
[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,6R,8R,11S)-1-hydroxy-5-[(1R,3R,4S,5S)-4-hydr
oxy-6-keto-1,3,5-trimethyl-octyl]-3-keto-6,8,16,18-tetramethyl-4,21-dioxabicyc
lo[15.3.1]heneicosa-9,15,18-trien-11-yl]oxy]-2-methyl-tetrahydropyran-4-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/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38
-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24
(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,
48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/t23-,26+,27+,28+,29+,30+,31-,33+,35-,36-
,37+,38?,39?,41+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HHQKNFDAEDTRJK-GXWPZMNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 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 "749.47141195"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H67NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "750.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)C(C)C(C(C)CC(C)C1C(CC(C=CC(CCCC=C(C2C(=CCC(O2)(CC(=
O)O1)O)C)C)OC3CC(C(C(O3)C)O)OC(=O)N)C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)[C@@H](C)[C@H]([C@H](C)C[C@@H](C)C1[C@@H](C[C@H](C=
C[C@H](CCCC=C(C2C(=CC[C@@](O2)(CC(=O)O1)O)C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)
O)OC(=O)N)C)C)O"
},
{
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 { 184, 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 "749.47141195"
}
},
count {
heavy-atom 53,
atom-chiral 14,
atom-chiral-def 12,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 0,
bond-chiral-undef 2,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}