PC-Compounds ::= {
{
id {
id cid 24852941
},
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,
o,
n,
n,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
38,
38,
39,
39,
39,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
51,
51,
52,
52,
53,
54,
54,
55,
55,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62
},
aid2 {
25,
29,
37,
40,
41,
49,
116,
49,
56,
121,
53,
56,
60,
122,
63,
123,
23,
25,
69,
21,
37,
71,
26,
29,
85,
30,
41,
88,
33,
40,
89,
31,
53,
99,
42,
43,
100,
55,
119,
120,
22,
25,
64,
35,
36,
65,
24,
29,
66,
28,
67,
68,
27,
49,
70,
32,
72,
73,
38,
42,
37,
44,
74,
34,
40,
75,
45,
46,
76,
39,
41,
77,
47,
48,
78,
79,
80,
81,
82,
83,
84,
43,
50,
51,
86,
87,
90,
52,
56,
91,
92,
93,
94,
95,
96,
97,
98,
101,
102,
103,
104,
105,
106,
54,
107,
58,
59,
57,
108,
55,
57,
109,
60,
110,
111,
61,
112,
62,
113,
114,
115,
63,
117,
63,
118
},
order {
double,
double,
double,
double,
double,
single,
single,
double,
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,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 14,
top 22,
bottom 25,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 13,
top 24,
bottom 29,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 15,
top 27,
bottom 49,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 16,
top 44,
bottom 37,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 18,
top 34,
bottom 40,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 17,
top 39,
bottom 41,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 20,
top 60,
bottom 53,
below 110,
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,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123
},
conformers {
{
x {
{ 47748, 10, -4 },
{ 64676, 10, -4 },
{ 66853, 10, -4 },
{ 79744, 10, -4 },
{ 69959, 10, -4 },
{ 10071, 10, -3 },
{ 97138, 10, -4 },
{ 24141, 10, -4 },
{ 112206, 10, -4 },
{ 37032, 10, -4 },
{ 11935, 10, -3 },
{ 72136, 10, -4 },
{ 64211, 10, -4 },
{ 53961, 10, -4 },
{ 77568, 10, -4 },
{ 53496, 10, -4 },
{ 76172, 10, -4 },
{ 99314, 10, -4 },
{ 48213, 10, -4 },
{ 125563, 10, -4 },
{ 60639, 10, -4 },
{ 70424, 10, -4 },
{ 61105, 10, -4 },
{ 5132, 10, -3 },
{ 57533, 10, -4 },
{ 84247, 10, -4 },
{ 8114, 10, -3 },
{ 48213, 10, -4 },
{ 67783, 10, -4 },
{ 50389, 10, -4 },
{ 92636, 10, -4 },
{ 87818, 10, -4 },
{ 66388, 10, -4 },
{ 95743, 10, -4 },
{ 73531, 10, -4 },
{ 77103, 10, -4 },
{ 57068, 10, -4 },
{ 38751, 10, -4 },
{ 59709, 10, -4 },
{ 82851, 10, -4 },
{ 63281, 10, -4 },
{ 54049, 10, -4 },
{ 38751, 10, -4 },
{ 40604, 10, -4 },
{ 84712, 10, -4 },
{ 97603, 10, -4 },
{ 105528, 10, -4 },
{ 89064, 10, -4 },
{ 94032, 10, -4 },
{ 3009, 10, -3 },
{ 62816, 10, -4 },
{ 3009, 10, -3 },
{ 1091, 10, -2 },
{ 2143, 10, -3 },
{ 115778, 10, -4 },
{ 33926, 10, -4 },
{ 2143, 10, -3 },
{ 56137, 10, -4 },
{ 72601, 10, -4 },
{ 112671, 10, -4 },
{ 59244, 10, -4 },
{ 75707, 10, -4 },
{ 69029, 10, -4 },
{ 62566, 10, -4 },
{ 76491, 10, -4 },
{ 56964, 10, -4 },
{ 51114, 10, -4 },
{ 45181, 10, -4 },
{ 70278, 10, -4 },
{ 7818, 10, -3 },
{ 47894, 10, -4 },
{ 75671, 10, -4 },
{ 77314, 10, -4 },
{ 56456, 10, -4 },
{ 9071, 10, -3 },
{ 81752, 10, -4 },
{ 68314, 10, -4 },
{ 89676, 10, -4 },
{ 79424, 10, -4 },
{ 75457, 10, -4 },
{ 67638, 10, -4 },
{ 72488, 10, -4 },
{ 81244, 10, -4 },
{ 81718, 10, -4 },
{ 79494, 10, -4 },
{ 5424, 10, -3 },
{ 55884, 10, -4 },
{ 49355, 10, -4 },
{ 78099, 10, -4 },
{ 60249, 10, -4 },
{ 3534, 10, -3 },
{ 42917, 10, -4 },
{ 78818, 10, -4 },
{ 82786, 10, -4 },
{ 90605, 10, -4 },
{ 98882, 10, -4 },
{ 10367, 10, -3 },
{ 96325, 10, -4 },
{ 97388, 10, -4 },
{ 50139, 10, -4 },
{ 106806, 10, -4 },
{ 111594, 10, -4 },
{ 104249, 10, -4 },
{ 93679, 10, -4 },
{ 84924, 10, -4 },
{ 8445, 10, -3 },
{ 3009, 10, -3 },
{ 3009, 10, -3 },
{ 16061, 10, -4 },
{ 117704, 10, -4 },
{ 16061, 10, -4 },
{ 5007, 10, -3 },
{ 76741, 10, -4 },
{ 107202, 10, -4 },
{ 108846, 10, -4 },
{ 106777, 10, -4 },
{ 55103, 10, -4 },
{ 81774, 10, -4 },
{ 129704, 10, -4 },
{ 127489, 10, -4 },
{ 2, 10, 0 },
{ 117424, 10, -4 },
{ 67995, 10, -4 }
},
y {
{ -26473, 10, -4 },
{ -58308, 10, -4 },
{ 4105, 10, -4 },
{ 15672, 10, -4 },
{ 1361, 10, -3 },
{ -59564, 10, -4 },
{ -42616, 10, -4 },
{ 12804, 10, -4 },
{ 31364, 10, -4 },
{ 24371, 10, -4 },
{ -2533, 10, -4 },
{ 76022, 10, -4 },
{ -31854, 10, -4 },
{ -7463, 10, -4 },
{ -4674, 10, -3 },
{ 18991, 10, -4 },
{ 3262, 10, -3 },
{ 19796, 10, -4 },
{ -69021, 10, -4 },
{ 16478, 10, -4 },
{ -14906, 10, -4 },
{ -12844, 10, -4 },
{ -41359, 10, -4 },
{ -43421, 10, -4 },
{ -24411, 10, -4 },
{ -54183, 10, -4 },
{ -63688, 10, -4 },
{ -52927, 10, -4 },
{ -48802, 10, -4 },
{ 9485, 10, -4 },
{ 27239, 10, -4 },
{ -71131, 10, -4 },
{ 30558, 10, -4 },
{ 36745, 10, -4 },
{ -3338, 10, -4 },
{ -20287, 10, -4 },
{ 2042, 10, -4 },
{ -55974, 10, -4 },
{ 38001, 10, -4 },
{ 25177, 10, -4 },
{ 21053, 10, -4 },
{ -60974, 10, -4 },
{ -65974, 10, -4 },
{ 7423, 10, -4 },
{ -80637, 10, -4 },
{ -69069, 10, -4 },
{ 38807, 10, -4 },
{ 44188, 10, -4 },
{ -52121, 10, -4 },
{ -50974, 10, -4 },
{ 47506, 10, -4 },
{ -70974, 10, -4 },
{ 21858, 10, -4 },
{ -55974, 10, -4 },
{ 14416, 10, -4 },
{ 14866, 10, -4 },
{ -65974, 10, -4 },
{ 54949, 10, -4 },
{ 49568, 10, -4 },
{ 491, 10, -3 },
{ 64454, 10, -4 },
{ 59074, 10, -4 },
{ 66517, 10, -4 },
{ -9013, 10, -4 },
{ -11565, 10, -4 },
{ -36745, 10, -4 },
{ -37225, 10, -4 },
{ -42548, 10, -4 },
{ -30576, 10, -4 },
{ -55462, 10, -4 },
{ -8741, 10, -4 },
{ -60768, 10, -4 },
{ -68567, 10, -4 },
{ 10764, 10, -4 },
{ 21346, 10, -4 },
{ -7241, 10, -3 },
{ 36451, 10, -4 },
{ 35466, 10, -4 },
{ -5265, 10, -4 },
{ 2555, 10, -4 },
{ -1412, 10, -4 },
{ -24427, 10, -4 },
{ -24901, 10, -4 },
{ -16146, 10, -4 },
{ -40847, 10, -4 },
{ 40921, 10, -4 },
{ 33122, 10, -4 },
{ 23605, 10, -4 },
{ 38513, 10, -4 },
{ -60974, 10, -4 },
{ 4147, 10, -4 },
{ 1671, 10, -4 },
{ -7871, 10, -3 },
{ -8653, 10, -3 },
{ -82563, 10, -4 },
{ -75136, 10, -4 },
{ -67791, 10, -4 },
{ -63002, 10, -4 },
{ 13903, 10, -4 },
{ -74914, 10, -4 },
{ 3274, 10, -3 },
{ 40085, 10, -4 },
{ 44874, 10, -4 },
{ 48328, 10, -4 },
{ 48802, 10, -4 },
{ 40047, 10, -4 },
{ -44774, 10, -4 },
{ -77174, 10, -4 },
{ -52874, 10, -4 },
{ 20309, 10, -4 },
{ -69074, 10, -4 },
{ 53671, 10, -4 },
{ 44954, 10, -4 },
{ 7831, 10, -4 },
{ 31, 10, -4 },
{ -58285, 10, -4 },
{ 69069, 10, -4 },
{ 60352, 10, -4 },
{ 11863, 10, -4 },
{ 22371, 10, -4 },
{ 17419, 10, -4 },
{ -8426, 10, -4 },
{ 80637, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
21,
23,
26,
28,
28,
30,
31,
33,
38,
38,
43,
50,
51,
51,
52,
54,
55,
58,
59,
61,
62
},
aid2 {
42,
43,
14,
13,
15,
38,
42,
16,
18,
17,
43,
50,
52,
54,
58,
59,
57,
57,
20,
61,
62,
63,
63
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 159, 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 13
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 12
},
{
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 24
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
0000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000
040000000000000000'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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-amino-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxypheny
l)propanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-i
ndol-3-yl)propanoyl]amino]-4-methyl-pentanoic acid"
},
{
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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-amino-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyp
henyl)-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]ami
no]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methylpentanoic acid"
},
{
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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]a
mino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypro
panoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]
-4-methylpentanoic acid"
},
{
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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)
propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol
-3-yl)propanoyl]amino]-4-methylpentanoic acid"
},
{
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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-azanyl-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphe
nyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butan
oyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoic acid"
},
{
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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-amino-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxypheny
l)propanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-i
ndol-3-yl)propanoyl]amino]-4-methyl-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C43H60N8O12/c1-21(2)15-33(43(62)63)49-39(58)31(17
-25-19-45-29-10-8-7-9-27(25)29)48-42(61)36(23(5)6)51-40(59)32(18-34(54)55)46-3
8(57)30(16-24-11-13-26(53)14-12-24)47-41(60)35(22(3)4)50-37(56)28(44)20-52/h7-
14,19,21-23,28,30-33,35-36,45,52-53H,15-18,20,44H2,1-6H3,(H,46,57)(H,47,60)(H,
48,61)(H,49,58)(H,50,56)(H,51,59)(H,54,55)(H,62,63)/t28-,30-,31-,32-,33-,35-,3
6-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VIOMKXHIOSTNNA-IKSZUSAISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -11, 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 "880.43306938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H60N8O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "881.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)C)NC
(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[
C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)N
C(=O)[C@H](CO)N"
},
{
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 { 332, 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 "880.43306938"
}
},
count {
heavy-atom 63,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}