PC-Compounds ::= {
{
id {
id cid 6473876
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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26,
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31,
32,
33,
34,
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36,
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38,
39,
40,
41,
42,
43,
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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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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c,
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c,
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c,
c,
c,
c,
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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,
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h,
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h,
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h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
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,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
33,
33,
33,
34,
34,
34,
36,
36,
36,
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,
56,
56,
56,
57,
57,
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58,
58,
58,
59,
59,
59,
61,
61,
62,
62,
62,
63,
63,
64,
64,
64,
65,
65,
65,
67,
67,
67,
68,
69,
69,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
83,
83,
83,
84,
84,
84,
85,
85,
85
},
aid2 {
28,
130,
31,
32,
35,
37,
55,
54,
60,
66,
68,
70,
82,
24,
32,
42,
26,
31,
44,
25,
35,
46,
33,
54,
62,
37,
51,
128,
45,
68,
73,
52,
60,
74,
50,
55,
143,
66,
69,
83,
63,
82,
173,
70,
76,
174,
27,
31,
86,
29,
32,
87,
28,
37,
88,
39,
40,
89,
30,
90,
34,
91,
92,
38,
43,
93,
35,
36,
94,
48,
49,
95,
41,
96,
97,
61,
98,
99,
100,
101,
102,
103,
104,
105,
58,
59,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
47,
55,
116,
117,
118,
119,
57,
67,
120,
121,
122,
123,
124,
125,
126,
53,
60,
127,
64,
66,
129,
56,
70,
131,
71,
72,
132,
63,
65,
133,
134,
75,
135,
136,
137,
138,
139,
140,
141,
142,
81,
144,
145,
146,
147,
77,
148,
78,
149,
150,
79,
80,
151,
152,
153,
154,
69,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
82,
84,
172,
175,
176,
177,
184,
185,
186,
178,
179,
180,
181,
182,
183,
85,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 13,
top 27,
bottom 31,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 29,
bottom 32,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 14,
top 28,
bottom 37,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 26,
bottom 30,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 28,
top 38,
bottom 43,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 16,
top 36,
bottom 35,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 18,
top 47,
bottom 55,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 45,
top 67,
bottom 57,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 20,
top 53,
bottom 60,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 17,
top 64,
bottom 66,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 19,
top 56,
bottom 70,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 22,
top 54,
bottom 77,
below 148,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 23,
top 84,
bottom 82,
below 172,
parity counterclockwise,
type tetrahedral
},
planar {
left 61,
ltop 38,
lbottom 144,
right 81,
rtop 187,
rbottom 85,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
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{ 108012, 10, -4 },
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{ 157001, 10, -4 },
{ 72899, 10, -4 },
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{ 130361, 10, -4 },
{ 127691, 10, -4 },
{ 11934, 10, -3 },
{ 66528, 10, -4 },
{ 67153, 10, -4 },
{ 75899, 10, -4 }
},
y {
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{ -49728, 10, -4 },
{ -33565, 10, -4 },
{ -3017, 10, -4 },
{ -46375, 10, -4 },
{ 43042, 10, -4 },
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{ 9238, 10, -4 },
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{ -66, 10, -3 },
{ 8763, 10, -4 },
{ -37091, 10, -4 },
{ -66736, 10, -4 },
{ -47798, 10, -4 },
{ -54236, 10, -4 },
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style {
annotation {
wedge-up,
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wedge-down,
wedge-down,
wedge-up,
wedge-up,
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aid1 {
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45,
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63,
76
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aid2 {
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84
}
}
}
}
}
},
charge 0,
props {
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urn {
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{
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value ival 5
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value binary '00000371F07FFC000000000000000000000000000000000000000000
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value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,
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{
urn {
label "IUPAC Name",
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value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl
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{
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},
value sval "(3S,6S,9S,12R,15S,18
S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl]
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},
{
urn {
label "IUPAC Name",
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source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl
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-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19
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},
{
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source "OpenEye Scientific Software",
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},
value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl
]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,1R,2R)-2-methyl-1-oxidany
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},
{
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source "OpenEye Scientific Software",
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},
value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,
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0,12,15,19,25,28-nonamethyl-24-[(1S)-1-methylpropyl]-1,4,7,10,13,16,19,22,25,2
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},
{
urn {
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},
value sval "InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65
-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)6
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},
{
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label "InChIKey",
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value sval "RPJPZDVUUKWPGT-FOIHOXPVSA-N"
},
{
urn {
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value fval { 75, 10, -1 }
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urn {
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value sval "1201.84136802"
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{
urn {
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value sval "C62H111N11O12"
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urn {
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value sval "1202.6"
},
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value sval "CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O
)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)
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value sval "CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O
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value fval { 279, 10, 0 }
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{
urn {
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},
count {
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atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}