PC-Compounds ::= {
{
id {
id cid 5771745
},
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,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264
},
element {
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,
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,
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,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
39,
40,
40,
40,
40,
41,
41,
42,
42,
43,
43,
43,
43,
44,
44,
45,
45,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
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,
81,
82,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
87,
87,
88,
88,
88,
89,
89,
90,
90,
91,
91,
92,
92
},
aid2 {
83,
87,
84,
88,
85,
89,
86,
90,
91,
263,
92,
264,
11,
15,
47,
93,
13,
16,
48,
94,
12,
17,
49,
95,
14,
18,
50,
96,
12,
97,
98,
99,
100,
14,
101,
102,
103,
104,
23,
105,
106,
24,
107,
108,
25,
109,
110,
26,
111,
112,
27,
31,
55,
113,
28,
32,
56,
114,
29,
33,
57,
115,
30,
34,
58,
116,
28,
117,
118,
27,
119,
120,
29,
121,
122,
30,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
35,
133,
134,
36,
135,
136,
37,
137,
138,
38,
139,
140,
41,
141,
142,
42,
143,
144,
44,
145,
146,
46,
147,
148,
41,
51,
67,
149,
42,
52,
68,
150,
151,
152,
153,
154,
44,
53,
69,
155,
156,
157,
46,
54,
70,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
59,
173,
174,
60,
175,
176,
61,
177,
178,
62,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
63,
193,
194,
64,
195,
196,
65,
197,
198,
66,
199,
200,
71,
201,
202,
72,
203,
204,
73,
205,
206,
74,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
75,
79,
221,
76,
80,
222,
77,
81,
223,
78,
82,
224,
83,
225,
226,
84,
227,
228,
85,
229,
230,
86,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
89,
91,
253,
90,
92,
254,
255,
256,
257,
258,
259,
260,
261,
262
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 7,
above 11,
top 47,
bottom 15,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 13,
top 48,
bottom 16,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 12,
top 49,
bottom 17,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 14,
top 50,
bottom 18,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 27,
top 55,
bottom 31,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 28,
top 56,
bottom 32,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 29,
top 57,
bottom 33,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 30,
top 58,
bottom 34,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 41,
top 67,
bottom 51,
below 149,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 42,
top 68,
bottom 52,
below 150,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 44,
top 69,
bottom 53,
below 155,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 46,
top 70,
bottom 54,
below 158,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 63,
top 79,
bottom 75,
below 221,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 64,
top 80,
bottom 76,
below 222,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 65,
top 81,
bottom 77,
below 223,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 66,
top 82,
bottom 78,
below 224,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 1,
top 89,
bottom 91,
below 253,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 88,
above 2,
top 90,
bottom 92,
below 254,
parity clockwise,
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,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264
},
conformers {
{
x {
{ 17607, 10, -3 },
{ 80868, 10, -4 },
{ 149827, 10, -4 },
{ 106832, 10, -4 },
{ 158581, 10, -4 },
{ 80863, 10, -4 },
{ 2866, 10, -3 },
{ 227998, 10, -4 },
{ 4597, 10, -3 },
{ 219344, 10, -4 },
{ 37315, 10, -4 },
{ 37315, 10, -4 },
{ 227998, 10, -4 },
{ 219344, 10, -4 },
{ 2866, 10, -3 },
{ 236653, 10, -4 },
{ 4597, 10, -3 },
{ 210689, 10, -4 },
{ 227998, 10, -4 },
{ 2894, 10, -3 },
{ 63279, 10, -4 },
{ 202034, 10, -4 },
{ 20285, 10, -4 },
{ 236653, 10, -4 },
{ 54624, 10, -4 },
{ 210689, 10, -4 },
{ 227998, 10, -4 },
{ 20285, 10, -4 },
{ 54625, 10, -4 },
{ 202034, 10, -4 },
{ 219344, 10, -4 },
{ 2894, 10, -3 },
{ 63279, 10, -4 },
{ 19338, 10, -3 },
{ 219344, 10, -4 },
{ 37595, 10, -4 },
{ 71934, 10, -4 },
{ 184725, 10, -4 },
{ 210689, 10, -4 },
{ 46249, 10, -4 },
{ 210689, 10, -4 },
{ 37595, 10, -4 },
{ 89244, 10, -4 },
{ 80589, 10, -4 },
{ 167415, 10, -4 },
{ 17607, 10, -3 },
{ 2, 10, 0 },
{ 219338, 10, -4 },
{ 5463, 10, -3 },
{ 228004, 10, -4 },
{ 202034, 10, -4 },
{ 46249, 10, -4 },
{ 97898, 10, -4 },
{ 158761, 10, -4 },
{ 236659, 10, -4 },
{ 376, 10, -2 },
{ 7194, 10, -3 },
{ 210695, 10, -4 },
{ 202034, 10, -4 },
{ 54904, 10, -4 },
{ 106553, 10, -4 },
{ 150106, 10, -4 },
{ 19338, 10, -3 },
{ 54904, 10, -4 },
{ 115208, 10, -4 },
{ 141451, 10, -4 },
{ 219349, 10, -4 },
{ 5491, 10, -3 },
{ 89244, 10, -4 },
{ 167415, 10, -4 },
{ 19338, 10, -3 },
{ 63559, 10, -4 },
{ 123863, 10, -4 },
{ 132797, 10, -4 },
{ 184725, 10, -4 },
{ 63559, 10, -4 },
{ 132517, 10, -4 },
{ 124142, 10, -4 },
{ 20204, 10, -3 },
{ 72219, 10, -4 },
{ 123863, 10, -4 },
{ 132797, 10, -4 },
{ 184725, 10, -4 },
{ 72214, 10, -4 },
{ 141172, 10, -4 },
{ 115487, 10, -4 },
{ 167415, 10, -4 },
{ 89523, 10, -4 },
{ 158481, 10, -4 },
{ 98178, 10, -4 },
{ 167299, 10, -4 },
{ 89523, 10, -4 },
{ 23291, 10, -4 },
{ 227998, 10, -4 },
{ 4597, 10, -3 },
{ 224713, 10, -4 },
{ 43421, 10, -4 },
{ 39436, 10, -4 },
{ 31209, 10, -4 },
{ 35194, 10, -4 },
{ 234104, 10, -4 },
{ 230119, 10, -4 },
{ 213238, 10, -4 },
{ 217223, 10, -4 },
{ 34746, 10, -4 },
{ 30984, 10, -4 },
{ 242759, 10, -4 },
{ 238774, 10, -4 },
{ 39864, 10, -4 },
{ 43849, 10, -4 },
{ 204583, 10, -4 },
{ 208569, 10, -4 },
{ 233368, 10, -4 },
{ 2894, 10, -3 },
{ 68649, 10, -4 },
{ 207404, 10, -4 },
{ 14199, 10, -4 },
{ 17962, 10, -4 },
{ 238774, 10, -4 },
{ 242759, 10, -4 },
{ 6073, 10, -3 },
{ 56745, 10, -4 },
{ 216795, 10, -4 },
{ 21281, 10, -3 },
{ 225878, 10, -4 },
{ 221893, 10, -4 },
{ 18165, 10, -4 },
{ 14179, 10, -4 },
{ 48519, 10, -4 },
{ 52504, 10, -4 },
{ 195929, 10, -4 },
{ 199914, 10, -4 },
{ 217223, 10, -4 },
{ 213238, 10, -4 },
{ 26819, 10, -4 },
{ 22834, 10, -4 },
{ 57174, 10, -4 },
{ 61159, 10, -4 },
{ 197365, 10, -4 },
{ 189394, 10, -4 },
{ 221464, 10, -4 },
{ 22545, 10, -3 },
{ 39715, 10, -4 },
{ 437, 10, -2 },
{ 67949, 10, -4 },
{ 7592, 10, -3 },
{ 18074, 10, -3 },
{ 18871, 10, -3 },
{ 210689, 10, -4 },
{ 51619, 10, -4 },
{ 208568, 10, -4 },
{ 204583, 10, -4 },
{ 35474, 10, -4 },
{ 31489, 10, -4 },
{ 83874, 10, -4 },
{ 84574, 10, -4 },
{ 76604, 10, -4 },
{ 172785, 10, -4 },
{ 180055, 10, -4 },
{ 172085, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 216238, 10, -4 },
{ 213969, 10, -4 },
{ 222438, 10, -4 },
{ 5773, 10, -3 },
{ 59999, 10, -4 },
{ 5153, 10, -3 },
{ 231104, 10, -4 },
{ 233373, 10, -4 },
{ 224904, 10, -4 },
{ 199914, 10, -4 },
{ 195929, 10, -4 },
{ 44129, 10, -4 },
{ 40144, 10, -4 },
{ 101884, 10, -4 },
{ 93913, 10, -4 },
{ 162746, 10, -4 },
{ 154775, 10, -4 },
{ 233559, 10, -4 },
{ 242028, 10, -4 },
{ 239759, 10, -4 },
{ 345, 10, -2 },
{ 4297, 10, -3 },
{ 407, 10, -2 },
{ 7504, 10, -3 },
{ 77309, 10, -4 },
{ 6884, 10, -3 },
{ 213795, 10, -4 },
{ 216064, 10, -4 },
{ 207595, 10, -4 },
{ 204155, 10, -4 },
{ 20814, 10, -3 },
{ 57025, 10, -4 },
{ 6101, 10, -3 },
{ 102568, 10, -4 },
{ 110538, 10, -4 },
{ 146121, 10, -4 },
{ 154091, 10, -4 },
{ 191259, 10, -4 },
{ 187274, 10, -4 },
{ 52784, 10, -4 },
{ 48798, 10, -4 },
{ 119193, 10, -4 },
{ 111222, 10, -4 },
{ 145437, 10, -4 },
{ 137466, 10, -4 },
{ 216249, 10, -4 },
{ 224719, 10, -4 },
{ 222449, 10, -4 },
{ 5181, 10, -3 },
{ 60279, 10, -4 },
{ 5801, 10, -3 },
{ 83044, 10, -4 },
{ 89244, 10, -4 },
{ 95444, 10, -4 },
{ 161215, 10, -4 },
{ 167415, 10, -4 },
{ 173615, 10, -4 },
{ 19338, 10, -3 },
{ 68928, 10, -4 },
{ 118493, 10, -4 },
{ 138166, 10, -4 },
{ 182604, 10, -4 },
{ 178619, 10, -4 },
{ 61438, 10, -4 },
{ 57453, 10, -4 },
{ 136502, 10, -4 },
{ 128532, 10, -4 },
{ 128127, 10, -4 },
{ 120157, 10, -4 },
{ 19894, 10, -3 },
{ 207409, 10, -4 },
{ 20514, 10, -3 },
{ 69119, 10, -4 },
{ 77588, 10, -4 },
{ 75319, 10, -4 },
{ 117663, 10, -4 },
{ 123863, 10, -4 },
{ 130063, 10, -4 },
{ 126597, 10, -4 },
{ 132797, 10, -4 },
{ 138997, 10, -4 },
{ 186845, 10, -4 },
{ 190831, 10, -4 },
{ 76199, 10, -4 },
{ 68228, 10, -4 },
{ 137187, 10, -4 },
{ 145157, 10, -4 },
{ 111502, 10, -4 },
{ 119472, 10, -4 },
{ 172767, 10, -4 },
{ 84154, 10, -4 },
{ 154533, 10, -4 },
{ 16254, 10, -3 },
{ 94192, 10, -4 },
{ 102163, 10, -4 },
{ 173417, 10, -4 },
{ 169351, 10, -4 },
{ 95629, 10, -4 },
{ 91644, 10, -4 },
{ 158508, 10, -4 },
{ 80863, 10, -4 }
},
y {
{ -90324, 10, -4 },
{ 74571, 10, -4 },
{ -8577, 10, -3 },
{ 79568, 10, -4 },
{ -70429, 10, -4 },
{ 94568, 10, -4 },
{ -2581, 10, -3 },
{ 19606, 10, -4 },
{ -45797, 10, -4 },
{ 4459, 10, -3 },
{ -30806, 10, -4 },
{ -408, 10, -2 },
{ 296, 10, -2 },
{ 34596, 10, -4 },
{ -15816, 10, -4 },
{ 14609, 10, -4 },
{ -5579, 10, -3 },
{ 49587, 10, -4 },
{ -10375, 10, -4 },
{ 4616, 10, -4 },
{ -75777, 10, -4 },
{ 74571, 10, -4 },
{ -10375, 10, -4 },
{ 4616, 10, -4 },
{ -60787, 10, -4 },
{ 5958, 10, -3 },
{ -381, 10, -4 },
{ -381, 10, -4 },
{ -70781, 10, -4 },
{ 64577, 10, -4 },
{ -15372, 10, -4 },
{ 14609, 10, -4 },
{ -85771, 10, -4 },
{ 79568, 10, -4 },
{ -25365, 10, -4 },
{ 19606, 10, -4 },
{ -90768, 10, -4 },
{ 74571, 10, -4 },
{ -40356, 10, -4 },
{ 34596, 10, -4 },
{ -30362, 10, -4 },
{ 296, 10, -2 },
{ -90768, 10, -4 },
{ -85771, 10, -4 },
{ 74571, 10, -4 },
{ 79568, 10, -4 },
{ -3081, 10, -3 },
{ 14606, 10, -4 },
{ -40797, 10, -4 },
{ 4959, 10, -3 },
{ -45352, 10, -4 },
{ 4459, 10, -3 },
{ -85771, 10, -4 },
{ 79568, 10, -4 },
{ -15375, 10, -4 },
{ -384, 10, -4 },
{ -70777, 10, -4 },
{ 79571, 10, -4 },
{ -55346, 10, -4 },
{ 49587, 10, -4 },
{ -90768, 10, -4 },
{ 74571, 10, -4 },
{ -60343, 10, -4 },
{ 5958, 10, -3 },
{ -85771, 10, -4 },
{ 79568, 10, -4 },
{ -45356, 10, -4 },
{ 29596, 10, -4 },
{ -100768, 10, -4 },
{ 64571, 10, -4 },
{ -70337, 10, -4 },
{ 64577, 10, -4 },
{ -90767, 10, -4 },
{ 74571, 10, -4 },
{ -75333, 10, -4 },
{ 74571, 10, -4 },
{ -8577, 10, -3 },
{ 79568, 10, -4 },
{ -75337, 10, -4 },
{ 59577, 10, -4 },
{ -100767, 10, -4 },
{ 64571, 10, -4 },
{ -85327, 10, -4 },
{ 79568, 10, -4 },
{ -90767, 10, -4 },
{ 74571, 10, -4 },
{ -85327, 10, -4 },
{ 79568, 10, -4 },
{ -90767, 10, -4 },
{ 74571, 10, -4 },
{ -75328, 10, -4 },
{ 89568, 10, -4 },
{ -2271, 10, -3 },
{ 13406, 10, -4 },
{ -39597, 10, -4 },
{ 4149, 10, -3 },
{ -31883, 10, -4 },
{ -2498, 10, -3 },
{ -39723, 10, -4 },
{ -46626, 10, -4 },
{ 28523, 10, -4 },
{ 35426, 10, -4 },
{ 35673, 10, -4 },
{ 2877, 10, -3 },
{ -16999, 10, -4 },
{ -10068, 10, -4 },
{ 13532, 10, -4 },
{ 20435, 10, -4 },
{ -54714, 10, -4 },
{ -61616, 10, -4 },
{ 50663, 10, -4 },
{ 43761, 10, -4 },
{ -7275, 10, -4 },
{ -1584, 10, -4 },
{ -78877, 10, -4 },
{ 71471, 10, -4 },
{ -9192, 10, -4 },
{ -16123, 10, -4 },
{ -1211, 10, -4 },
{ 5692, 10, -4 },
{ -61864, 10, -4 },
{ -54961, 10, -4 },
{ 58504, 10, -4 },
{ 65406, 10, -4 },
{ 5445, 10, -4 },
{ -1458, 10, -4 },
{ 5445, 10, -4 },
{ -1458, 10, -4 },
{ -69704, 10, -4 },
{ -76607, 10, -4 },
{ 65654, 10, -4 },
{ 58751, 10, -4 },
{ -9546, 10, -4 },
{ -16448, 10, -4 },
{ 20435, 10, -4 },
{ 13532, 10, -4 },
{ -84694, 10, -4 },
{ -91597, 10, -4 },
{ 84317, 10, -4 },
{ 84317, 10, -4 },
{ -31191, 10, -4 },
{ -24289, 10, -4 },
{ 1378, 10, -3 },
{ 20683, 10, -4 },
{ -95517, 10, -4 },
{ -95517, 10, -4 },
{ 69821, 10, -4 },
{ 69821, 10, -4 },
{ -46556, 10, -4 },
{ 37696, 10, -4 },
{ -24536, 10, -4 },
{ -31439, 10, -4 },
{ 35426, 10, -4 },
{ 28523, 10, -4 },
{ -93868, 10, -4 },
{ -81021, 10, -4 },
{ -81021, 10, -4 },
{ 71471, 10, -4 },
{ 84317, 10, -4 },
{ 84317, 10, -4 },
{ -2544, 10, -3 },
{ -3391, 10, -3 },
{ -36179, 10, -4 },
{ 19975, 10, -4 },
{ 11506, 10, -4 },
{ 9237, 10, -4 },
{ -46166, 10, -4 },
{ -37697, 10, -4 },
{ -35427, 10, -4 },
{ 44221, 10, -4 },
{ 5269, 10, -3 },
{ 54959, 10, -4 },
{ -39526, 10, -4 },
{ -46429, 10, -4 },
{ 50416, 10, -4 },
{ 43513, 10, -4 },
{ -81021, 10, -4 },
{ -81021, 10, -4 },
{ 84317, 10, -4 },
{ 84317, 10, -4 },
{ -20744, 10, -4 },
{ -18475, 10, -4 },
{ -10006, 10, -4 },
{ -5754, 10, -4 },
{ -3484, 10, -4 },
{ 4985, 10, -4 },
{ -76147, 10, -4 },
{ -67677, 10, -4 },
{ -65408, 10, -4 },
{ 74201, 10, -4 },
{ 82671, 10, -4 },
{ 8494, 10, -3 },
{ -61172, 10, -4 },
{ -5427, 10, -3 },
{ 43761, 10, -4 },
{ 50663, 10, -4 },
{ -95517, 10, -4 },
{ -95517, 10, -4 },
{ 69821, 10, -4 },
{ 69821, 10, -4 },
{ -54517, 10, -4 },
{ -6142, 10, -3 },
{ 65406, 10, -4 },
{ 58504, 10, -4 },
{ -81021, 10, -4 },
{ -81021, 10, -4 },
{ 84317, 10, -4 },
{ 84317, 10, -4 },
{ -50725, 10, -4 },
{ -48456, 10, -4 },
{ -39986, 10, -4 },
{ 24227, 10, -4 },
{ 26496, 10, -4 },
{ 34966, 10, -4 },
{ -100768, 10, -4 },
{ -106968, 10, -4 },
{ -100768, 10, -4 },
{ 64571, 10, -4 },
{ 58371, 10, -4 },
{ 64571, 10, -4 },
{ -76537, 10, -4 },
{ 67677, 10, -4 },
{ -93867, 10, -4 },
{ 71471, 10, -4 },
{ -69507, 10, -4 },
{ -7641, 10, -3 },
{ 80397, 10, -4 },
{ 73494, 10, -4 },
{ -81021, 10, -4 },
{ -81021, 10, -4 },
{ 84317, 10, -4 },
{ 84317, 10, -4 },
{ -80706, 10, -4 },
{ -78437, 10, -4 },
{ -69967, 10, -4 },
{ 54208, 10, -4 },
{ 56477, 10, -4 },
{ 64947, 10, -4 },
{ -100767, 10, -4 },
{ -106967, 10, -4 },
{ -100767, 10, -4 },
{ 64571, 10, -4 },
{ 58371, 10, -4 },
{ 64571, 10, -4 },
{ -91153, 10, -4 },
{ -8425, 10, -3 },
{ 84317, 10, -4 },
{ 84317, 10, -4 },
{ -95517, 10, -4 },
{ -95517, 10, -4 },
{ 69821, 10, -4 },
{ 69821, 10, -4 },
{ -82196, 10, -4 },
{ 82668, 10, -4 },
{ -95547, 10, -4 },
{ -95454, 10, -4 },
{ 69821, 10, -4 },
{ 69821, 10, -4 },
{ -76333, 10, -4 },
{ -69477, 10, -4 },
{ 88491, 10, -4 },
{ 95394, 10, -4 },
{ -6423, 10, -3 },
{ 100768, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
9,
10,
19,
20,
21,
22,
39,
40,
43,
45,
71,
72,
73,
74,
87,
88
},
aid2 {
47,
48,
49,
50,
55,
56,
57,
58,
67,
68,
69,
70,
79,
80,
81,
82,
91,
92
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 141, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C38000000000000000000000000000000000000000000
00000000000000000000001A00000800000D14A080020200000006000000000000000000000000
0000000000000001100200000002400005000003000180C0E00E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58
S,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,
70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58
S,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,
70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,7R,11R,15S,19S,22<
I>S,26S,30R,34R,38R,43R,47R,51S,55S,58S,62S,66R,70R)-38-(hydroxymeth
yl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-te
traoxacyclodoheptacont-2-yl]methanol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58
S,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,
70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58
S,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,
70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58
S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-3
8-methylol-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-6
1-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-
54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64
-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h6
9-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,
83+,84+,85+,86+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VMHUDYKDOMRJOK-QUYWEVSVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1301.31539320"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C86H172O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1302.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(
CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)C)CO)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@@H](CCC
[C@@H](CCC[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@
@H](CCC[C@@H](CCC[C@@H](CC[C@H](CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)C)CO)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 774, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1301.31539320"
}
},
count {
heavy-atom 92,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}