PC-Compounds ::= {
{
id {
id cid 71507521
},
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,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218
},
element {
p,
p,
p,
o,
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,
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,
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
},
charge {
{
aid 9,
value -1
},
{
aid 12,
value -1
},
{
aid 15,
value -1
},
{
aid 17,
value 1
},
{
aid 18,
value 1
},
{
aid 19,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
14,
17,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
75,
76,
76,
77,
77,
78,
79,
80,
82,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87
},
aid2 {
7,
8,
9,
10,
8,
11,
12,
13,
11,
14,
15,
16,
75,
76,
73,
202,
74,
203,
77,
83,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
75,
78,
79,
79,
80,
78,
82,
81,
82,
81,
206,
207,
37,
88,
89,
38,
90,
91,
39,
92,
93,
40,
94,
95,
41,
96,
97,
42,
98,
99,
43,
100,
101,
44,
102,
103,
45,
104,
105,
46,
106,
107,
47,
108,
109,
48,
110,
111,
49,
112,
113,
50,
114,
115,
51,
116,
117,
52,
118,
119,
53,
120,
121,
54,
122,
123,
55,
124,
125,
56,
126,
127,
57,
128,
129,
58,
130,
131,
59,
132,
133,
60,
134,
135,
61,
136,
137,
62,
138,
139,
63,
140,
141,
64,
142,
143,
65,
144,
145,
66,
146,
147,
67,
148,
149,
68,
150,
151,
69,
152,
153,
70,
154,
155,
71,
156,
157,
72,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
74,
75,
196,
76,
197,
198,
77,
199,
200,
201,
80,
204,
81,
205,
84,
208,
209,
85,
210,
211,
86,
212,
213,
87,
214,
215,
216,
217,
218
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
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,
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,
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,
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
}
},
stereo {
tetrahedral {
center 73,
above 5,
top 75,
bottom 74,
below 196,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 6,
top 73,
bottom 76,
below 197,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 4,
top 20,
bottom 73,
below 198,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 4,
top 74,
bottom 77,
below 199,
parity clockwise,
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,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218
},
conformers {
{
x {
{ 170136, 10, -4 },
{ 187365, 10, -4 },
{ 204594, 10, -4 },
{ 14479, 10, -3 },
{ 11941, 10, -3 },
{ 132228, 10, -4 },
{ 162036, 10, -4 },
{ 178237, 10, -4 },
{ 176, 10, -1 },
{ 164272, 10, -4 },
{ 196493, 10, -4 },
{ 191448, 10, -4 },
{ 183282, 10, -4 },
{ 212694, 10, -4 },
{ 210457, 10, -4 },
{ 19873, 10, -3 },
{ 4001, 10, -3 },
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{ 132167, 10, -4 },
{ 132167, 10, -4 },
{ 114045, 10, -4 },
{ 105385, 10, -4 },
{ 114045, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 3501, 10, -3 },
{ 4501, 10, -3 },
{ 189638, 10, -4 },
{ 172317, 10, -4 },
{ 175977, 10, -4 },
{ 185977, 10, -4 },
{ 189638, 10, -4 },
{ 172317, 10, -4 },
{ 175977, 10, -4 },
{ 185977, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
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{ 198298, 10, -4 },
{ 163657, 10, -4 },
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{ 65991, 10, -4 },
{ 1403, 10, -3 },
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{ 4501, 10, -3 },
{ 206958, 10, -4 },
{ 154997, 10, -4 },
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{ 185977, 10, -4 },
{ 206958, 10, -4 },
{ 154997, 10, -4 },
{ 175977, 10, -4 },
{ 185977, 10, -4 },
{ 74651, 10, -4 },
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{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 215618, 10, -4 },
{ 146336, 10, -4 },
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{ 215618, 10, -4 },
{ 146336, 10, -4 },
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{ 114045, 10, -4 },
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{ 30261, 10, -4 },
{ 4976, 10, -3 },
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{ 35261, 10, -4 },
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{ 167642, 10, -4 },
{ 159672, 10, -4 },
{ 185727, 10, -4 },
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{ 176228, 10, -4 },
{ 194313, 10, -4 },
{ 202283, 10, -4 },
{ 167642, 10, -4 },
{ 159672, 10, -4 },
{ 185727, 10, -4 },
{ 185727, 10, -4 },
{ 176228, 10, -4 },
{ 176228, 10, -4 },
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{ 18015, 10, -4 },
{ 30261, 10, -4 },
{ 30261, 10, -4 },
{ 4976, 10, -3 },
{ 4976, 10, -3 },
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{ 171228, 10, -4 },
{ 190727, 10, -4 },
{ 190727, 10, -4 },
{ 210943, 10, -4 },
{ 202973, 10, -4 },
{ 151011, 10, -4 },
{ 158982, 10, -4 },
{ 171228, 10, -4 },
{ 171228, 10, -4 },
{ 190727, 10, -4 },
{ 190727, 10, -4 },
{ 71551, 10, -4 },
{ 80021, 10, -4 },
{ 77751, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 4538, 10, -3 },
{ 4311, 10, -3 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ 3691, 10, -3 },
{ 4538, 10, -3 },
{ 212518, 10, -4 },
{ 220988, 10, -4 },
{ 218718, 10, -4 },
{ 149436, 10, -4 },
{ 140967, 10, -4 },
{ 143236, 10, -4 },
{ 186347, 10, -4 },
{ 184077, 10, -4 },
{ 175608, 10, -4 },
{ 175608, 10, -4 },
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{ 220988, 10, -4 },
{ 218718, 10, -4 },
{ 149436, 10, -4 },
{ 140967, 10, -4 },
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{ 186347, 10, -4 },
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{ 175608, 10, -4 },
{ 175608, 10, -4 },
{ 177877, 10, -4 },
{ 186347, 10, -4 },
{ 126586, 10, -4 },
{ 139694, 10, -4 },
{ 13965, 10, -3 },
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{ 250627, 10, -4 },
{ 242699, 10, -4 },
{ 253748, 10, -4 },
{ 261939, 10, -4 },
{ 258811, 10, -4 }
},
y {
{ 61371, 10, -4 },
{ 63151, 10, -4 },
{ 64932, 10, -4 },
{ 43726, 10, -4 },
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
22,
22,
23,
23,
73,
74,
75,
76,
78,
80
},
aid2 {
78,
79,
79,
80,
78,
82,
81,
82,
5,
6,
20,
77,
80,
81
}
}
}
}
}
},
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",
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release "2021.05.07"
},
value fval { 979, 10, 0 }
},
{
urn {
label "Count",
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datatype uint,
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release "2021.05.07"
},
value ival 17
},
{
urn {
label "Count",
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datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
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datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 49
},
{
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 '00000371F07FFC030000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970607F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-oxido-phosphoryl] [oxido(pentoxy)phosphoryl]
phosphate;tetrabutylammonium"
},
{
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 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxol
anyl]methoxy-oxidophosphoryl] [oxido(pentoxy)phosphoryl]
phosphate;tetrabutylammonium"
},
{
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,3S,4R,5R)-5-(6-aminopuri
n-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]
[oxido(pentoxy)phosphoryl] phosphate;tetrabutylazanium"
},
{
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-
2-yl]methoxy-oxidophosphoryl] [oxido(pentoxy)phosphoryl]
phosphate;tetrabutylazanium"
},
{
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxo
lan-2-yl]methoxy-oxidanidyl-phosphoryl] [oxidanidyl(pentoxy)phosphoryl]
phosphate;tetrabutylazanium"
},
{
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 "[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofura
n-2-yl]methoxy-oxido-phosphoryl] [amoxy(oxido)phosphoryl]
phosphate;tetrabutylammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/3C16H36N.C15H26N5O13P3/c3*1-5-9-13-17(14-10-6-2,1
5-11-7-3)16-12-8-4;1-2-3-4-5-29-34(23,24)32-36(27,28)33-35(25,26)30-6-9-11(21)
12(22)15(31-9)20-8-19-10-13(16)17-7-18-14(10)20/h3*5-16H2,1-4H3;7-9,11-12,15,2
1-22H,2-6H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H2,16,17,18)/q3*+1;/p-3/t;;;9-,11-
,12-,15-/m...1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JGIVONGSCBEIRI-ZFTHQUSWSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1300.90484726"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C63H131N8O13P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1301.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=
NC3=C(N=CN=C32)N)O)O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+
](CCCC)(CCCC)CCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C
@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)
(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC"
},
{
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 { 277, 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 "1300.90484726"
}
},
count {
heavy-atom 87,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}