PC-Compounds ::= {
{
id {
id cid 484758
},
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
},
element {
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
45,
45,
46,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
56,
56,
57,
57,
59,
59,
60,
60,
61,
61,
62,
62,
64,
65,
66,
67,
67,
68,
68
},
aid2 {
16,
17,
21,
24,
32,
34,
33,
95,
44,
102,
46,
103,
47,
104,
55,
108,
58,
109,
63,
110,
64,
111,
65,
112,
69,
113,
15,
16,
18,
70,
17,
22,
71,
25,
72,
26,
73,
20,
27,
20,
21,
23,
74,
24,
31,
75,
35,
36,
28,
37,
30,
38,
39,
40,
41,
33,
76,
29,
34,
32,
42,
77,
33,
78,
48,
49,
45,
79,
43,
47,
80,
46,
81,
44,
82,
50,
83,
51,
84,
52,
85,
53,
86,
56,
57,
44,
87,
61,
62,
54,
54,
59,
88,
60,
89,
55,
90,
55,
91,
58,
92,
58,
93,
94,
65,
96,
64,
97,
63,
98,
63,
99,
67,
100,
68,
101,
66,
66,
105,
69,
106,
69,
107
},
order {
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,
double,
single,
double,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 18,
bottom 16,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 17,
bottom 22,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 25,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 26,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 20,
top 21,
bottom 23,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 19,
bottom 31,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 42,
bottom 32,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 45,
bottom 29,
below 79,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 66974, 10, -4 },
{ 80097, 10, -4 },
{ 113075, 10, -4 },
{ 44654, 10, -4 },
{ 96027, 10, -4 },
{ 2, 10, 0 },
{ 30705, 10, -4 },
{ 88843, 10, -4 },
{ 33463, 10, -4 },
{ 123593, 10, -4 },
{ 71096, 10, -4 },
{ 101096, 10, -4 },
{ 148096, 10, -4 },
{ 61974, 10, -4 },
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{ 70064, 10, -4 },
{ 56974, 10, -4 },
{ 61974, 10, -4 },
{ 80097, 10, -4 },
{ 70634, 10, -4 },
{ 85933, 10, -4 },
{ 44374, 10, -4 },
{ 8754, 10, -3 },
{ 70634, 10, -4 },
{ 74759, 10, -4 },
{ 51096, 10, -4 },
{ 53314, 10, -4 },
{ 97045, 10, -4 },
{ 101096, 10, -4 },
{ 61974, 10, -4 },
{ 95933, 10, -4 },
{ 110983, 10, -4 },
{ 53314, 10, -4 },
{ 104488, 10, -4 },
{ 42294, 10, -4 },
{ 36942, 10, -4 },
{ 85478, 10, -4 },
{ 84753, 10, -4 },
{ 6946, 10, -3 },
{ 55164, 10, -4 },
{ 41151, 10, -4 },
{ 96096, 10, -4 },
{ 102426, 10, -4 },
{ 9292, 10, -3 },
{ 120262, 10, -4 },
{ 27431, 10, -4 },
{ 32784, 10, -4 },
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{ 100933, 10, -4 },
{ 89448, 10, -4 },
{ 74155, 10, -4 },
{ 49286, 10, -4 },
{ 35273, 10, -4 },
{ 25352, 10, -4 },
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{ 101096, 10, -4 },
{ 86096, 10, -4 },
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{ 110933, 10, -4 },
{ 110933, 10, -4 },
{ 128131, 10, -4 },
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{ 81096, 10, -4 },
{ 96096, 10, -4 },
{ 86096, 10, -4 },
{ 137409, 10, -4 },
{ 130949, 10, -4 },
{ 138818, 10, -4 },
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{ 495, 10, -2 },
{ 74744, 10, -4 },
{ 59789, 10, -4 },
{ 88549, 10, -4 },
{ 8875, 10, -3 },
{ 47945, 10, -4 },
{ 104471, 10, -4 },
{ 61974, 10, -4 },
{ 112475, 10, -4 },
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{ 38231, 10, -4 },
{ 79584, 10, -4 },
{ 88038, 10, -4 },
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{ 38629, 10, -4 },
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{ 97833, 10, -4 },
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{ 51808, 10, -4 },
{ 29107, 10, -4 },
{ 19456, 10, -4 },
{ 44654, 10, -4 },
{ 107296, 10, -4 },
{ 82996, 10, -4 },
{ 114033, 10, -4 },
{ 114033, 10, -4 },
{ 127257, 10, -4 },
{ 116791, 10, -4 },
{ 102094, 10, -4 },
{ 21289, 10, -4 },
{ 35312, 10, -4 },
{ 82996, 10, -4 },
{ 142288, 10, -4 },
{ 131822, 10, -4 },
{ 85558, 10, -4 },
{ 35985, 10, -4 },
{ 122517, 10, -4 },
{ 67996, 10, -4 },
{ 97996, 10, -4 },
{ 152976, 10, -4 }
},
y {
{ 17416, 10, -4 },
{ -26019, 10, -4 },
{ -4682, 10, -4 },
{ -27972, 10, -4 },
{ 22722, 10, -4 },
{ 15108, 10, -4 },
{ -17837, 10, -4 },
{ 43224, 10, -4 },
{ 49777, 10, -4 },
{ -244, 10, -2 },
{ -32751, 10, -4 },
{ -50072, 10, -4 },
{ 52, 10, -3 },
{ 2028, 10, -4 },
{ 7906, 10, -4 },
{ 7906, 10, -4 },
{ 17416, 10, -4 },
{ -7972, 10, -4 },
{ -9925, 10, -4 },
{ -12972, 10, -4 },
{ -17972, 10, -4 },
{ 4816, 10, -4 },
{ -3246, 10, -4 },
{ -22972, 10, -4 },
{ 16735, 10, -4 },
{ 25507, 10, -4 },
{ -12972, 10, -4 },
{ -6353, 10, -4 },
{ -15431, 10, -4 },
{ -27972, 10, -4 },
{ -17972, 10, -4 },
{ -144, 10, -2 },
{ -22972, 10, -4 },
{ 326, 10, -4 },
{ -4966, 10, -4 },
{ 11507, 10, -4 },
{ 6539, 10, -4 },
{ 17084, 10, -4 },
{ 25216, 10, -4 },
{ 34642, 10, -4 },
{ 24461, 10, -4 },
{ -24091, 10, -4 },
{ 10111, 10, -4 },
{ 13217, 10, -4 },
{ -1067, 10, -3 },
{ 8417, 10, -4 },
{ -8056, 10, -4 },
{ -9312, 10, -4 },
{ -26632, 10, -4 },
{ 25914, 10, -4 },
{ 34045, 10, -4 },
{ 42732, 10, -4 },
{ 32552, 10, -4 },
{ -1365, 10, -4 },
{ 34394, 10, -4 },
{ -32751, 10, -4 },
{ -24091, 10, -4 },
{ 41687, 10, -4 },
{ -9312, 10, -4 },
{ -26632, 10, -4 },
{ -1684, 10, -3 },
{ -77, 10, -3 },
{ -17972, 10, -4 },
{ -32751, 10, -4 },
{ -41412, 10, -4 },
{ -41412, 10, -4 },
{ -1311, 10, -3 },
{ 296, 10, -3 },
{ -321, 10, -3 },
{ -1831, 10, -4 },
{ 1229, 10, -3 },
{ 3838, 10, -4 },
{ 22941, 10, -4 },
{ -10824, 10, -4 },
{ -23495, 10, -4 },
{ -9872, 10, -4 },
{ -20632, 10, -4 },
{ -34172, 10, -4 },
{ -20418, 10, -4 },
{ -9114, 10, -4 },
{ 17572, 10, -4 },
{ 8465, 10, -4 },
{ 11826, 10, -4 },
{ 24999, 10, -4 },
{ 3529, 10, -3 },
{ 18797, 10, -4 },
{ 14251, 10, -4 },
{ -3942, 10, -4 },
{ -32002, 10, -4 },
{ 2613, 10, -3 },
{ 39303, 10, -4 },
{ 48396, 10, -4 },
{ 31903, 10, -4 },
{ -3281, 10, -4 },
{ -34172, 10, -4 },
{ -32751, 10, -4 },
{ -18722, 10, -4 },
{ -3942, 10, -4 },
{ -32002, 10, -4 },
{ -22979, 10, -4 },
{ 3056, 10, -4 },
{ 24001, 10, -4 },
{ 21173, 10, -4 },
{ -21986, 10, -4 },
{ -46781, 10, -4 },
{ -16936, 10, -4 },
{ 9098, 10, -4 },
{ 48482, 10, -4 },
{ 55441, 10, -4 },
{ -30506, 10, -4 },
{ -38121, 10, -4 },
{ -55441, 10, -4 },
{ -3306, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
17,
18,
18,
19,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
29,
30,
31,
31,
32,
34,
35,
36,
37,
38,
39,
40,
41,
42,
42,
43,
45,
45,
46,
47,
48,
49,
50,
51,
52,
53,
56,
57,
59,
60,
61,
62,
64,
65,
67,
68
},
aid2 {
70,
22,
25,
26,
20,
27,
74,
24,
31,
35,
36,
28,
37,
30,
38,
39,
40,
41,
33,
34,
42,
33,
48,
49,
45,
43,
47,
46,
44,
50,
51,
52,
53,
56,
57,
44,
61,
62,
54,
54,
59,
60,
55,
55,
58,
58,
65,
64,
63,
63,
67,
68,
66,
66,
69,
69
}
}
}
}
}
},
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 { 164, 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 13
},
{
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 10
},
{
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 8
},
{
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 '00000371F07C3C000000000000000000000000000001224480003060
C1830000000048015400001A00000800000D14A098023006800006008002204200000208002020
000888000608880C272286311A827820A5C01508B80780E0FC0EA0000108001800004000021000
300000000000000000'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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphe
nyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-6-hydroxy-2-(4-
hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)tetrahydrof
uran-3-yl]benzene-1,3-diol"
},
{
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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphe
nyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-6-hydroxy-2-(4-
hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)-3-oxolanyl
]benzene-1,3-diol"
},
{
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 "5-[(2S,3R,4S,5S)-4-[(2S
,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hy
droxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-
dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol"
},
{
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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphe
nyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-
(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxola
n-3-yl]benzene-1,3-diol"
},
{
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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-[3,5-bis(oxidanyl
)phenyl]-2-(4-hydroxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hy
droxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl
)oxolan-3-yl]benzene-1,3-diol"
},
{
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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphe
nyl)-6-hydroxy-2-(4-hydroxyphenyl)coumaran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)
coumaran-4-yl]-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]resorcinol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61
)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55
(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12
-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-26,47-48,51-66H/t47-,48+,51-,52+,53+,5
4-,55-,56-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RAUCCLKIJHMTND-LUPMIFTGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 88, 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 "924.27819145"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C56H44O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "924.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2C(C(C(O2)C3=CC=C(C=C3)O)C4=C5C(C(OC5=CC(=C4)
O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC(
=CC(=C1)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4=
C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=C
C=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC(=CC(=C1)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 23, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "924.27819145"
}
},
count {
heavy-atom 69,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}