PC-Compounds ::= {
{
id {
id cid 158782
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
12,
13,
13,
14,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
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,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
56,
56,
56,
57,
57,
57,
59,
59,
59,
60,
60,
63,
63,
63,
64,
64,
64,
65,
65,
65,
67,
67,
68,
68,
68,
69,
69,
71,
71,
72,
73,
74,
74,
76,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
86,
86,
86,
87,
87,
88,
89,
89,
90,
90,
91,
91,
92,
92,
93,
93,
94,
94,
95,
96,
96,
97,
97,
98,
98,
98
},
aid2 {
2,
74,
81,
47,
53,
157,
54,
158,
55,
160,
53,
54,
55,
58,
62,
61,
69,
176,
66,
70,
75,
85,
91,
189,
94,
190,
99,
191,
35,
36,
43,
37,
39,
44,
38,
40,
45,
41,
42,
46,
47,
48,
127,
49,
58,
136,
50,
66,
138,
62,
63,
143,
61,
64,
144,
59,
70,
147,
72,
73,
155,
75,
76,
156,
85,
86,
171,
77,
177,
178,
37,
100,
101,
38,
102,
103,
104,
105,
106,
107,
41,
108,
109,
42,
110,
111,
112,
113,
114,
115,
47,
116,
117,
53,
118,
119,
54,
120,
121,
55,
122,
123,
57,
61,
124,
51,
62,
125,
52,
58,
126,
56,
128,
129,
60,
130,
131,
65,
132,
133,
71,
134,
135,
66,
68,
137,
67,
72,
69,
75,
139,
70,
74,
140,
77,
141,
142,
73,
79,
78,
145,
146,
80,
148,
83,
84,
149,
82,
150,
151,
81,
85,
152,
153,
154,
89,
90,
87,
159,
161,
162,
163,
164,
165,
88,
166,
92,
167,
93,
168,
91,
94,
169,
88,
170,
172,
96,
174,
97,
175,
98,
173,
95,
179,
95,
180,
181,
182,
183,
99,
184,
99,
185,
186,
187,
188
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 48,
above 25,
top 61,
bottom 57,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 26,
top 51,
bottom 62,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 27,
top 58,
bottom 52,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 30,
top 68,
bottom 66,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 28,
top 69,
bottom 75,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 29,
top 74,
bottom 70,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 13,
top 63,
bottom 80,
below 148,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 32,
top 81,
bottom 85,
below 152,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 33,
top 91,
bottom 94,
below 169,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 18,
top 86,
bottom 98,
below 173,
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
},
conformers {
{
x {
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{ 166908, 10, -4 },
{ 101882, 10, -4 },
{ 73994, 10, -4 },
{ 69987, 10, -4 },
{ 25369, 10, -4 },
{ 84538, 10, -4 },
{ 56246, 10, -4 },
{ 3403, 10, -3 },
{ 167602, 10, -4 },
{ 174673, 10, -4 },
{ 137931, 10, -4 },
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{ 157943, 10, -4 },
{ 155355, 10, -4 },
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{ 171391, 10, -4 },
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{ 8774, 10, -3 },
{ 68671, 10, -4 },
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{ 5135, 10, -3 },
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{ 97399, 10, -4 },
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{ 4269, 10, -3 },
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{ 1212, 10, -2 },
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{ 209368, 10, -4 },
{ 215004, 10, -4 },
{ 197392, 10, -4 },
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{ 13922, 10, -3 },
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{ 174772, 10, -4 },
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{ 188023, 10, -4 },
{ 210875, 10, -4 },
{ 205239, 10, -4 },
{ 138156, 10, -4 },
{ 197682, 10, -4 },
{ 78912, 10, -4 },
{ 66213, 10, -4 },
{ 174106, 10, -4 },
{ 2, 10, 0 },
{ 181844, 10, -4 },
{ 190612, 10, -4 },
{ 190611, 10, -4 },
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{ 17323, 10, -3 },
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{ 158783, 10, -4 },
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{ 208253, 10, -4 },
{ 200659, 10, -4 },
{ 1944, 10, -2 },
{ 167297, 10, -4 },
{ 939, 10, -2 }
},
y {
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{ -23655, 10, -4 },
{ -32113, 10, -4 },
{ 25698, 10, -4 },
{ -63701, 10, -4 },
{ -15219, 10, -4 },
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{ 5323, 10, -4 },
{ -3142, 10, -3 },
{ -4337, 10, -4 },
{ 9805, 10, -4 },
{ 146, 10, -4 },
{ -13302, 10, -4 },
{ -40386, 10, -4 },
{ -71258, 10, -4 },
{ -66775, 10, -4 },
{ 11007, 10, -4 },
{ -17971, 10, -4 },
{ -219, 10, -4 },
{ -3729, 10, -3 },
{ -20219, 10, -4 },
{ -19866, 10, -4 },
{ 24641, 10, -4 },
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{ 84, 10, -3 },
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{ -109, 10, -2 },
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{ -26937, 10, -4 },
{ 1757, 10, -3 },
{ 29124, 10, -4 },
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{ 15784, 10, -4 },
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{ -20219, 10, -4 },
{ 29817, 10, -4 },
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{ 22053, 10, -4 },
{ 14288, 10, -4 },
{ 45854, 10, -4 },
{ -24349, 10, -4 },
{ 7911, 10, -4 },
{ -882, 10, -3 },
{ -12101, 10, -4 },
{ 32406, 10, -4 },
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style {
annotation {
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}
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}
}
},
charge 0,
props {
{
urn {
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value ival 1
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{
urn {
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},
value fval { 262, 10, 1 }
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{
urn {
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value ival 25
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{
urn {
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value ival 17
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{
urn {
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value ival 26
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{
urn {
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value binary '00000371F07FFE006000000000000000000000000001600000003060
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{
urn {
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobuty
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oxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-benzyl-2-oxo-ethyl
]amino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]a
cetic acid"
},
{
urn {
label "IUPAC Name",
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value sval "2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobuty
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},
{
urn {
label "IUPAC Name",
name "Markup",
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source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[2-[[(2R)-1-[[(4R,7S,10S,
13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-
1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydro
xyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dit
hia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino
]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic
acid"
},
{
urn {
label "IUPAC Name",
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source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobuty
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(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-di
thia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amin
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acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-azanylbut
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thyl]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(
oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxidany
lidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-hydroxy-2
-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid"
},
{
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 "2-[4-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobuty
l)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-methyl
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a-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-benzyl-2-keto-ethyl]amino]-2-k
eto-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
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software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-9
9-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)8
6)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-4
4(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9
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},
{
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value sval "RZHKDBRREKOZEW-AAXZNHDCSA-N"
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{
urn {
label "Log P",
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},
value fval { -72, 10, -1 }
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{
urn {
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urn {
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value sval "C65H92N14O18S2"
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urn {
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value sval "1421.6"
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{
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},
value sval "CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)C
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},
{
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source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@
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CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[
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},
{
urn {
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source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 531, 10, 0 }
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{
urn {
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},
value sval "1420.61554449"
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count {
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bond-chiral 0,
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bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}