PC-Compounds ::= {
{
id {
id cid 16129635
},
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
},
element {
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,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
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,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
38,
38,
39,
39,
39,
40,
40,
40,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
46,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
58,
59,
59,
59,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
72,
73,
73,
73,
74,
74,
74,
76,
76,
76,
78,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
82,
83,
83,
84,
84,
86,
87,
87,
88,
88,
90,
90,
91,
91
},
aid2 {
31,
32,
37,
41,
47,
60,
61,
71,
75,
77,
85,
89,
92,
179,
27,
30,
31,
32,
35,
103,
33,
37,
105,
36,
47,
112,
41,
48,
116,
46,
60,
127,
52,
71,
138,
61,
67,
141,
68,
77,
156,
73,
75,
159,
66,
164,
165,
85,
175,
176,
89,
177,
178,
28,
32,
93,
29,
94,
95,
30,
96,
97,
98,
99,
33,
34,
100,
38,
101,
102,
39,
41,
104,
37,
40,
106,
44,
45,
43,
107,
108,
42,
109,
110,
49,
50,
111,
56,
57,
54,
113,
55,
114,
47,
51,
115,
53,
61,
117,
118,
119,
120,
121,
122,
123,
59,
124,
125,
58,
60,
126,
63,
128,
129,
62,
130,
62,
131,
64,
132,
65,
133,
69,
70,
134,
66,
135,
136,
137,
79,
80,
72,
139,
72,
140,
142,
143,
75,
76,
144,
71,
74,
145,
146,
147,
148,
149,
150,
151,
152,
77,
78,
153,
81,
154,
155,
85,
157,
158,
82,
160,
161,
83,
162,
84,
163,
87,
88,
89,
166,
167,
86,
168,
86,
169,
170,
90,
171,
91,
172,
92,
173,
92,
174
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 14,
top 28,
bottom 32,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 16,
top 31,
bottom 34,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 15,
top 39,
bottom 41,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 17,
top 40,
bottom 37,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 19,
top 51,
bottom 47,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 18,
top 61,
bottom 53,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 20,
top 58,
bottom 60,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 21,
top 76,
bottom 75,
below 144,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 22,
top 74,
bottom 71,
below 145,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 23,
top 78,
bottom 77,
below 153,
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,
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
},
conformers {
{
x {
{ 71124, 10, -4 },
{ 6366, 10, -3 },
{ 65283, 10, -4 },
{ 42919, 10, -4 },
{ 49074, 10, -4 },
{ 76273, 10, -4 },
{ 5, 10, 0 },
{ 80104, 10, -4 },
{ 85981, 10, -4 },
{ 106962, 10, -4 },
{ 51341, 10, -4 },
{ 119729, 10, -4 },
{ 99901, 10, -4 },
{ 80981, 10, -4 },
{ 55, 10, -1 },
{ 83216, 10, -4 },
{ 59074, 10, -4 },
{ 4634, 10, -3 },
{ 77394, 10, -4 },
{ 96712, 10, -4 },
{ 6366, 10, -3 },
{ 98301, 10, -4 },
{ 89641, 10, -4 },
{ 3456, 10, -3 },
{ 66189, 10, -4 },
{ 121962, 10, -4 },
{ 7232, 10, -3 },
{ 73249, 10, -4 },
{ 8805, 10, -3 },
{ 93463, 10, -4 },
{ 80981, 10, -4 },
{ 6366, 10, -3 },
{ 88216, 10, -4 },
{ 9816, 10, -3 },
{ 55, 10, -1 },
{ 66145, 10, -4 },
{ 73216, 10, -4 },
{ 102214, 10, -4 },
{ 5, 10, 0 },
{ 66145, 10, -4 },
{ 4634, 10, -3 },
{ 57485, 10, -4 },
{ 4, 10, 0 },
{ 112157, 10, -4 },
{ 96324, 10, -4 },
{ 67734, 10, -4 },
{ 59074, 10, -4 },
{ 55, 10, -1 },
{ 57485, 10, -4 },
{ 48825, 10, -4 },
{ 61647, 10, -4 },
{ 94124, 10, -4 },
{ 6, 10, 0 },
{ 116211, 10, -4 },
{ 100377, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 104124, 10, -4 },
{ 51732, 10, -4 },
{ 84465, 10, -4 },
{ 55, 10, -1 },
{ 110321, 10, -4 },
{ 55, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 43799, 10, -4 },
{ 7232, 10, -3 },
{ 89641, 10, -4 },
{ 109124, 10, -4 },
{ 109124, 10, -4 },
{ 89641, 10, -4 },
{ 2, 10, 0 },
{ 89641, 10, -4 },
{ 84641, 10, -4 },
{ 80981, 10, -4 },
{ 70586, 10, -4 },
{ 98301, 10, -4 },
{ 94641, 10, -4 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ 88061, 10, -4 },
{ 104641, 10, -4 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 6119, 10, -3 },
{ 45, 10, -1 },
{ 81632, 10, -4 },
{ 9791, 10, -3 },
{ 113302, 10, -4 },
{ 85053, 10, -4 },
{ 10133, 10, -3 },
{ 94901, 10, -4 },
{ 65095, 10, -4 },
{ 72742, 10, -4 },
{ 67049, 10, -4 },
{ 93977, 10, -4 },
{ 86662, 10, -4 },
{ 96509, 10, -4 },
{ 99068, 10, -4 },
{ 91027, 10, -4 },
{ 104178, 10, -4 },
{ 97737, 10, -4 },
{ 49631, 10, -4 },
{ 60989, 10, -4 },
{ 86316, 10, -4 },
{ 60417, 10, -4 },
{ 55826, 10, -4 },
{ 48923, 10, -4 },
{ 68266, 10, -4 },
{ 72251, 10, -4 },
{ 57485, 10, -4 },
{ 53346, 10, -4 },
{ 115809, 10, -4 },
{ 90158, 10, -4 },
{ 71179, 10, -4 },
{ 4097, 10, -3 },
{ 59384, 10, -4 },
{ 51285, 10, -4 },
{ 57485, 10, -4 },
{ 63685, 10, -4 },
{ 51925, 10, -4 },
{ 43455, 10, -4 },
{ 45725, 10, -4 },
{ 67146, 10, -4 },
{ 59782, 10, -4 },
{ 99043, 10, -4 },
{ 78998, 10, -4 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 122376, 10, -4 },
{ 96726, 10, -4 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 101024, 10, -4 },
{ 53074, 10, -4 },
{ 54105, 10, -4 },
{ 112834, 10, -4 },
{ 102701, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 6366, 10, -3 },
{ 40468, 10, -4 },
{ 4837, 10, -3 },
{ 66702, 10, -4 },
{ 91246, 10, -4 },
{ 114493, 10, -4 },
{ 112224, 10, -4 },
{ 103755, 10, -4 },
{ 103755, 10, -4 },
{ 112225, 10, -4 },
{ 114493, 10, -4 },
{ 138, 10, -2 },
{ 83652, 10, -4 },
{ 79461, 10, -4 },
{ 80131, 10, -4 },
{ 103671, 10, -4 },
{ 71663, 10, -4 },
{ 76786, 10, -4 },
{ 95841, 10, -4 },
{ 88815, 10, -4 },
{ 95718, 10, -4 },
{ 419, 10, -2 },
{ 662, 10, -2 },
{ 29641, 10, -4 },
{ 33751, 10, -4 },
{ 102521, 10, -4 },
{ 103036, 10, -4 },
{ 338, 10, -2 },
{ 581, 10, -2 },
{ 419, 10, -2 },
{ 75527, 10, -4 },
{ 101895, 10, -4 },
{ 81068, 10, -4 },
{ 107435, 10, -4 },
{ 63091, 10, -4 },
{ 6929, 10, -3 },
{ 127331, 10, -4 },
{ 121962, 10, -4 },
{ 106102, 10, -4 }
},
y {
{ -12783, 10, -4 },
{ -14472, 10, -4 },
{ -2701, 10, -3 },
{ 6131, 10, -4 },
{ -23098, 10, -4 },
{ -7879, 10, -4 },
{ 49188, 10, -4 },
{ 3535, 10, -4 },
{ 54188, 10, -4 },
{ 30528, 10, -4 },
{ 2552, 10, -3 },
{ 34528, 10, -4 },
{ 56039, 10, -4 },
{ -4472, 10, -4 },
{ 528, 10, -4 },
{ -33098, 10, -4 },
{ -33098, 10, -4 },
{ 25528, 10, -4 },
{ -20686, 10, -4 },
{ -6544, 10, -4 },
{ 45527, 10, -4 },
{ 15528, 10, -4 },
{ 40527, 10, -4 },
{ -1373, 10, -3 },
{ 18597, 10, -4 },
{ 21868, 10, -4 },
{ 528, 10, -4 },
{ 15477, 10, -4 },
{ 17772, 10, -4 },
{ 3806, 10, -4 },
{ -14472, 10, -4 },
{ -4472, 10, -4 },
{ -24437, 10, -4 },
{ -25497, 10, -4 },
{ 10528, 10, -4 },
{ -40168, 10, -4 },
{ -33098, 10, -4 },
{ -34639, 10, -4 },
{ 19188, 10, -4 },
{ -50168, 10, -4 },
{ 15528, 10, -4 },
{ -55168, 10, -4 },
{ 19188, 10, -4 },
{ -35699, 10, -4 },
{ -4272, 10, -3 },
{ -18098, 10, -4 },
{ -23098, 10, -4 },
{ 30528, 10, -4 },
{ -65168, 10, -4 },
{ -50168, 10, -4 },
{ -10164, 10, -4 },
{ -16203, 10, -4 },
{ 39188, 10, -4 },
{ -44841, 10, -4 },
{ -51862, 10, -4 },
{ 10528, 10, -4 },
{ 27848, 10, -4 },
{ -16203, 10, -4 },
{ -11469, 10, -4 },
{ -13615, 10, -4 },
{ 40527, 10, -4 },
{ -52922, 10, -4 },
{ 47848, 10, -4 },
{ 10528, 10, -4 },
{ 27848, 10, -4 },
{ -17557, 10, -4 },
{ 40527, 10, -4 },
{ 10528, 10, -4 },
{ -7543, 10, -4 },
{ -24862, 10, -4 },
{ 528, 10, -4 },
{ 19188, 10, -4 },
{ 30528, 10, -4 },
{ 19188, 10, -4 },
{ 45527, 10, -4 },
{ 30679, 10, -4 },
{ 25528, 10, -4 },
{ 21867, 10, -4 },
{ 47848, 10, -4 },
{ 56508, 10, -4 },
{ 28585, 10, -4 },
{ 21868, 10, -4 },
{ 56508, 10, -4 },
{ 65168, 10, -4 },
{ 27257, 10, -4 },
{ 65168, 10, -4 },
{ 36245, 10, -4 },
{ 30321, 10, -4 },
{ 26868, 10, -4 },
{ 45642, 10, -4 },
{ 39718, 10, -4 },
{ 47379, 10, -4 },
{ 5004, 10, -4 },
{ 21656, 10, -4 },
{ 15415, 10, -4 },
{ 19591, 10, -4 },
{ 23815, 10, -4 },
{ -1594, 10, -4 },
{ 6457, 10, -4 },
{ -29964, 10, -4 },
{ -24006, 10, -4 },
{ -19312, 10, -4 },
{ -2572, 10, -4 },
{ 12132, 10, -4 },
{ -38467, 10, -4 },
{ -42541, 10, -4 },
{ 21308, 10, -4 },
{ 25294, 10, -4 },
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},
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props {
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urn {
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value fval { 251, 10, 1 }
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value ival 19
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value binary '00000371F07FFC000000000000000000000000000001600000003060
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},
{
urn {
label "IUPAC Name",
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source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-ox
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},
{
urn {
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},
value sval "3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-ox
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,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide"
},
{
urn {
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value sval "3-[(3R,6S,9S,12S,15S,18
S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-
9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpr
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},
{
urn {
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source "OpenEye Scientific Software",
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},
value sval "3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-ox
oethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-
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,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide"
},
{
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 "3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-azanyl-2-o
xidanylidene-ethyl)-9-(3-azanylpropyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methy
lpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-3,24,27-tris(phenyl
methyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritria
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},
{
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label "IUPAC Name",
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},
value sval "3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-ke
to-ethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-(4-hydroxybenzyl)-6-isobutyl-
12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-1,4,7,10,13,16,19,22,25,28-de
cazabicyclo[28.3.0]tritriacontan-18-yl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-1
2-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)
74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)
58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30
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},
{
urn {
label "InChIKey",
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value sval "GSXRBRIWJGAPDU-BBVRJQLQSA-N"
},
{
urn {
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value fval { 28, 10, -1 }
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value sval "1269.65462988"
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urn {
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},
value sval "C66H87N13O13"
},
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urn {
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value sval "1270.5"
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},
value sval "CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N
C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)
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},
value sval "CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)
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value fval { 415, 10, 0 }
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},
value sval "1269.65462988"
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count {
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bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}