PC-Compounds ::= {
{
id {
id cid 44134771
},
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,
192,
193,
194,
195
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
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,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
62,
63,
64,
65,
66,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
82,
82,
83,
83,
83,
83,
84,
84,
84,
84,
85,
85,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
90,
91,
91,
91,
92,
92,
92,
93,
93,
93
},
aid2 {
40,
54,
41,
55,
42,
56,
43,
57,
44,
58,
45,
59,
46,
60,
54,
74,
55,
69,
56,
68,
57,
70,
58,
73,
59,
72,
60,
71,
47,
143,
48,
144,
49,
145,
50,
146,
51,
147,
52,
148,
53,
149,
61,
150,
67,
151,
62,
152,
66,
153,
63,
154,
64,
155,
65,
156,
79,
157,
81,
158,
76,
159,
75,
160,
77,
161,
80,
162,
78,
163,
86,
192,
87,
193,
88,
194,
89,
195,
47,
69,
94,
49,
70,
95,
48,
74,
96,
51,
72,
97,
50,
68,
98,
53,
71,
99,
52,
73,
100,
67,
101,
61,
102,
66,
103,
62,
104,
64,
105,
63,
106,
65,
107,
61,
108,
67,
109,
62,
110,
66,
111,
63,
112,
64,
113,
65,
114,
115,
116,
117,
119,
118,
120,
121,
75,
122,
79,
123,
76,
124,
78,
127,
77,
125,
80,
128,
81,
126,
129,
130,
131,
132,
133,
134,
135,
136,
141,
142,
139,
140,
137,
138,
86,
90,
164,
165,
87,
91,
166,
167,
88,
92,
168,
169,
89,
93,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 40,
above 1,
top 47,
bottom 69,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 2,
top 49,
bottom 70,
below 95,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 3,
top 48,
bottom 74,
below 96,
parity any,
type tetrahedral
},
tetrahedral {
center 43,
above 4,
top 51,
bottom 72,
below 97,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 5,
top 50,
bottom 68,
below 98,
parity any,
type tetrahedral
},
tetrahedral {
center 45,
above 6,
top 53,
bottom 71,
below 99,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 7,
top 52,
bottom 73,
below 100,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 15,
top 40,
bottom 67,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 16,
top 42,
bottom 61,
below 102,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 17,
top 41,
bottom 66,
below 103,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 18,
top 44,
bottom 62,
below 104,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 19,
top 43,
bottom 64,
below 105,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 20,
top 46,
bottom 63,
below 106,
parity any,
type tetrahedral
},
tetrahedral {
center 53,
above 21,
top 45,
bottom 65,
below 107,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 1,
top 8,
bottom 61,
below 108,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 2,
top 9,
bottom 67,
below 109,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 3,
top 10,
bottom 62,
below 110,
parity any,
type tetrahedral
},
tetrahedral {
center 57,
above 4,
top 11,
bottom 66,
below 111,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 5,
top 12,
bottom 63,
below 112,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 6,
top 13,
bottom 64,
below 113,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 14,
bottom 65,
below 114,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 22,
top 48,
bottom 54,
below 115,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 24,
top 50,
bottom 56,
below 116,
parity any,
type tetrahedral
},
tetrahedral {
center 63,
above 26,
top 52,
bottom 58,
below 117,
parity any,
type tetrahedral
},
tetrahedral {
center 64,
above 27,
top 51,
bottom 59,
below 119,
parity any,
type tetrahedral
},
tetrahedral {
center 65,
above 28,
top 53,
bottom 60,
below 118,
parity any,
type tetrahedral
},
tetrahedral {
center 66,
above 25,
top 49,
bottom 57,
below 120,
parity any,
type tetrahedral
},
tetrahedral {
center 67,
above 23,
top 47,
bottom 55,
below 121,
parity any,
type tetrahedral
},
tetrahedral {
center 68,
above 10,
top 44,
bottom 75,
below 122,
parity any,
type tetrahedral
},
tetrahedral {
center 69,
above 9,
top 40,
bottom 79,
below 123,
parity any,
type tetrahedral
},
tetrahedral {
center 70,
above 11,
top 41,
bottom 76,
below 124,
parity any,
type tetrahedral
},
tetrahedral {
center 71,
above 14,
top 45,
bottom 78,
below 127,
parity any,
type tetrahedral
},
tetrahedral {
center 72,
above 13,
top 43,
bottom 77,
below 125,
parity any,
type tetrahedral
},
tetrahedral {
center 73,
above 12,
top 46,
bottom 80,
below 128,
parity any,
type tetrahedral
},
tetrahedral {
center 74,
above 8,
top 42,
bottom 81,
below 126,
parity any,
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,
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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
},
conformers {
{
x {
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{ 149671, 10, -4 },
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{ 110763, 10, -4 },
{ 11054, 10, -3 },
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{ 86082, 10, -4 },
{ 10754, 10, -3 },
{ 5672, 10, -3 },
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