PC-Compounds ::= {
{
id {
id cid 6918486
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
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15,
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49,
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54,
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61,
62,
63,
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65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
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76,
77,
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79,
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82,
83,
84,
85,
86,
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88,
89,
90,
91,
92,
93,
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95,
96,
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98,
99,
100,
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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,
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139,
140,
141,
142,
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152,
153,
154,
155,
156,
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159,
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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
},
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,
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c,
c,
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c,
c,
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h,
h,
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h,
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h,
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,
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h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
13,
13,
14,
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16,
16,
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17,
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18,
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19,
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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,
51,
51,
51,
52,
52,
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53,
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55,
55,
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58,
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59,
59,
60,
60,
60,
61,
61,
61,
63,
63,
63,
65,
65,
65,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
77,
77,
77,
78,
78,
78,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
86,
86
},
aid2 {
28,
128,
31,
32,
35,
37,
50,
62,
64,
66,
67,
72,
79,
24,
32,
42,
26,
31,
43,
25,
35,
45,
33,
50,
55,
37,
48,
126,
51,
62,
74,
49,
66,
152,
54,
72,
82,
64,
68,
83,
59,
79,
155,
67,
71,
172,
27,
31,
87,
29,
32,
88,
28,
37,
89,
38,
39,
90,
30,
91,
34,
92,
93,
40,
44,
94,
35,
36,
95,
46,
47,
96,
41,
97,
98,
99,
100,
101,
102,
103,
104,
56,
105,
106,
52,
53,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
61,
64,
127,
57,
62,
129,
59,
58,
67,
130,
131,
132,
133,
134,
135,
136,
60,
66,
137,
138,
139,
140,
76,
141,
69,
70,
142,
63,
143,
144,
73,
145,
65,
146,
147,
75,
148,
149,
77,
78,
150,
80,
81,
151,
72,
153,
154,
156,
157,
158,
159,
160,
161,
79,
84,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
85,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
86,
195,
196,
197
},
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,
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
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single,
single,
single,
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single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
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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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 13,
top 27,
bottom 31,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 29,
bottom 32,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 14,
top 28,
bottom 37,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 26,
bottom 30,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 28,
top 40,
bottom 44,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 16,
top 36,
bottom 35,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 17,
top 61,
bottom 64,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 19,
top 57,
bottom 62,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 18,
top 58,
bottom 67,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 20,
top 60,
bottom 66,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 22,
top 50,
bottom 73,
below 145,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 23,
top 84,
bottom 79,
below 162,
parity counterclockwise,
type tetrahedral
},
planar {
left 56,
ltop 40,
lbottom 141,
right 76,
rtop 173,
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,
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105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
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121,
122,
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125,
126,
127,
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129,
130,
131,
132,
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135,
136,
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139,
140,
141,
142,
143,
144,
145,
146,
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149,
150,
151,
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154,
155,
156,
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159,
160,
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162,
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164,
165,
166,
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168,
169,
170,
171,
172,
173,
174,
175,
176,
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178,
179,
180,
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182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197
},
conformers {
{
x {
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{ 72259, 10, -4 },
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{ 127051, 10, -4 },
{ 1187, 10, -2 },
{ 64486, 10, -4 },
{ 69784, 10, -4 },
{ 79932, 10, -4 }
},
y {
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{ -45003, 10, -4 },
{ -2884, 10, -3 },
{ 1708, 10, -4 },
{ -4165, 10, -3 },
{ 36941, 10, -4 },
{ 72108, 10, -4 },
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{ 4065, 10, -4 },
{ 13488, 10, -4 },
{ -32366, 10, -4 },
{ -43073, 10, -4 },
{ -49511, 10, -4 },
{ -62011, 10, -4 },
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style {
annotation {
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wedge-down,
wedge-down,
wedge-up,
wedge-up,
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aid1 {
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aid2 {
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}
}
}
}
},
charge 0,
props {
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urn {
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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-[(1R,2R
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{
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value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R
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},
value sval "(3S,6S,9S,12R,15S,18
S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-1,4,7,10,12,15,19,25,28-
nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13
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},
{
urn {
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},
value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R
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{
urn {
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},
value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,1
2,15,19,25,28-nonamethyl-33-[(1R,2R,4E)-2-methyl-1-oxidanyl-hepta-4,6-dienyl]-
6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,2
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},
{
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},
value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R
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},
{
urn {
label "InChI",
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},
value sval "InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80
)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85
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{
urn {
label "InChIKey",
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value sval "BICRTLVBTLFLRD-PTWUADNWSA-N"
},
{
urn {
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value fval { 79, 10, -1 }
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value sval "1213.84136802"
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urn {
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value sval "C63H111N11O12"
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{
urn {
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value sval "1214.6"
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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=C)O)C)C(C)C)C)CC(C)C)C)CC(
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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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N1)[C@@H]([C@H](C)C/C=C/C=C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C
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value fval { 279, 10, 0 }
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{
urn {
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},
value sval "1213.84136802"
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},
count {
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atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}