PC-Compounds ::= {
{
id {
id cid 6433515
},
atoms {
aid {
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2,
3,
4,
5,
6,
7,
8,
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11,
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15,
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121,
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177,
178,
179,
180,
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184,
185,
186,
187,
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189,
190,
191,
192,
193,
194,
195,
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197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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c,
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c,
c,
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c,
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h
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bonds {
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1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
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24,
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25,
25,
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29,
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30,
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31,
31,
31,
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32,
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33,
33,
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35,
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38,
38,
38,
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42,
42,
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44,
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57,
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59,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
64,
64,
65,
66,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81
},
aid2 {
61,
200,
62,
201,
63,
202,
64,
203,
68,
204,
69,
205,
70,
206,
71,
207,
78,
208,
79,
209,
80,
210,
81,
211,
82,
212,
83,
213,
84,
214,
82,
83,
84,
22,
25,
85,
86,
23,
26,
87,
88,
24,
27,
89,
90,
28,
91,
92,
29,
93,
94,
30,
95,
96,
37,
97,
98,
38,
99,
100,
39,
101,
102,
43,
103,
104,
44,
105,
106,
45,
107,
108,
34,
40,
109,
110,
35,
41,
111,
112,
36,
42,
113,
114,
46,
115,
116,
47,
117,
118,
48,
119,
120,
52,
121,
122,
53,
123,
124,
54,
125,
126,
49,
127,
128,
50,
129,
130,
51,
131,
132,
58,
133,
134,
59,
135,
136,
60,
137,
138,
55,
139,
140,
56,
141,
142,
57,
143,
144,
65,
145,
146,
66,
147,
148,
67,
149,
150,
75,
151,
152,
76,
153,
154,
77,
155,
156,
72,
157,
158,
73,
159,
160,
74,
161,
162,
65,
163,
66,
164,
67,
165,
63,
68,
166,
64,
69,
167,
70,
168,
71,
169,
170,
171,
172,
78,
173,
79,
174,
80,
175,
81,
176,
82,
177,
178,
83,
179,
180,
84,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199
},
order {
single,
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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double,
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single,
single,
single,
single,
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single,
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single,
single,
single,
single,
single,
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single,
single,
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single,
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single,
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single,
single,
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single,
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single,
single,
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single,
single,
single,
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single,
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single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
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single,
single,
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double,
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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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 61,
above 1,
top 63,
bottom 68,
below 166,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 2,
top 64,
bottom 69,
below 167,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 3,
top 61,
bottom 70,
below 168,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 4,
top 62,
bottom 71,
below 169,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 5,
top 61,
bottom 78,
below 173,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 6,
top 62,
bottom 79,
below 174,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 7,
top 80,
bottom 63,
below 175,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 8,
top 81,
bottom 64,
below 176,
parity counterclockwise,
type tetrahedral
},
planar {
left 58,
ltop 43,
lbottom 163,
right 65,
rtop 49,
rbottom 170,
parity same,
type planar
},
planar {
left 59,
ltop 44,
lbottom 164,
right 66,
rtop 50,
rbottom 171,
parity same,
type planar
},
planar {
left 60,
ltop 45,
lbottom 165,
right 67,
rtop 51,
rbottom 172,
parity same,
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,
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28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
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45,
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48,
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212,
213,
214
},
conformers {
{
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{ 0, 10, 0 },
{ 151982, 10, -4 },
{ 151982, 10, -4 }
},
y {
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style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
61,
62,
63,
64,
68,
69,
70,
71
},
aid2 {
1,
2,
3,
4,
5,
6,
7,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
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},
value ival 1
},
{
urn {
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},
value fval { 338, 10, 0 }
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value ival 18
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value ival 55
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urn {
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value binary '00000371F07C3E000000000000000000000000000000000000000000
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},
value sval "(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic
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value sval "(2R,3R,4R,5S)-hexane-1,2,3,4,5
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value sval "(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic
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},
{
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},
value sval "(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;oleic acid"
},
{
urn {
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value sval "InChI=1S/3C18H34O2.2C6H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-
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value sval "CUNWUEBNSZSNRX-RKGWDQTMSA-N"
},
{
urn {
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{
urn {
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value sval "C66H130O18"
},
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},
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{
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value sval "CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCC
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value fval { 355, 10, 0 }
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urn {
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},
count {
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atom-chiral-def 8,
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bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 5,
tautomers -1
}
}
}