PC-Compounds ::= {
{
id {
id cid 70682083
},
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
},
element {
s,
p,
p,
p,
p,
p,
p,
p,
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,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
17,
18,
18,
19,
20,
21,
22,
23,
24,
24,
25,
26,
27,
28,
29,
30,
31,
34,
35,
38,
39,
39,
40,
41,
42,
44,
45,
46,
47,
48,
50,
51,
52,
53,
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,
67,
67,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
79,
79,
79,
80,
81,
81,
81,
82,
83,
83,
83,
84,
84,
85,
86,
86,
86,
87,
87,
87,
88,
89,
89,
90,
90,
90,
91,
91,
92,
93,
93,
94,
94,
94,
95,
95,
96,
96,
97,
97,
97,
98,
99,
99,
100,
100,
101,
101,
101,
102,
102,
103,
103,
104,
104,
104,
105,
106,
106,
107,
107,
110,
110,
112,
112,
113,
113,
115,
115,
116,
116,
117,
117,
118,
118,
120,
120,
125,
125,
126,
126,
127,
127,
128,
128,
130,
130,
130,
131,
131,
131,
132,
132,
132,
136,
136,
136,
137,
137
},
aid2 {
5,
14,
20,
29,
32,
13,
21,
30,
33,
17,
22,
31,
36,
16,
25,
34,
19,
23,
35,
37,
27,
28,
38,
43,
26,
45,
46,
49,
74,
80,
75,
82,
78,
85,
84,
88,
72,
73,
89,
92,
76,
81,
94,
98,
87,
91,
95,
93,
99,
103,
105,
102,
96,
100,
101,
196,
197,
199,
200,
201,
215,
112,
216,
108,
109,
111,
114,
221,
222,
119,
121,
122,
123,
124,
129,
134,
80,
106,
108,
82,
107,
109,
85,
110,
111,
88,
113,
114,
92,
116,
119,
98,
120,
121,
105,
127,
129,
108,
122,
194,
109,
123,
195,
111,
124,
198,
121,
134,
205,
114,
133,
119,
135,
129,
138,
133,
223,
224,
135,
225,
226,
138,
227,
228,
74,
77,
139,
75,
79,
140,
91,
141,
93,
142,
78,
83,
143,
80,
144,
145,
95,
146,
82,
147,
148,
149,
84,
86,
150,
151,
85,
152,
153,
99,
154,
155,
88,
156,
157,
89,
90,
158,
159,
100,
160,
92,
161,
162,
163,
164,
165,
166,
167,
96,
102,
168,
169,
170,
97,
171,
98,
172,
173,
174,
175,
176,
177,
178,
103,
104,
179,
180,
181,
112,
182,
105,
183,
184,
185,
115,
186,
117,
187,
118,
188,
189,
190,
125,
191,
122,
130,
128,
192,
123,
131,
124,
132,
126,
193,
133,
202,
134,
136,
137,
203,
135,
204,
206,
207,
208,
209,
210,
211,
212,
213,
214,
217,
218,
219,
138,
220
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
double,
double,
double,
single,
single,
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,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 72,
above 13,
top 77,
bottom 74,
below 139,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 14,
top 79,
bottom 75,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 9,
top 72,
bottom 91,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 10,
top 73,
bottom 93,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 16,
top 83,
bottom 78,
below 143,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 11,
top 76,
bottom 95,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 9,
top 55,
bottom 77,
below 149,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 17,
top 86,
bottom 84,
below 150,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 10,
top 56,
bottom 79,
below 151,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 12,
top 81,
bottom 99,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 85,
above 11,
top 57,
bottom 83,
below 155,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 19,
top 90,
bottom 89,
below 158,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 88,
above 12,
top 58,
bottom 86,
below 159,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 89,
above 15,
top 87,
bottom 100,
below 160,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 15,
top 59,
bottom 90,
below 165,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 94,
above 18,
top 96,
bottom 102,
below 168,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 26,
top 97,
bottom 94,
below 171,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 98,
above 18,
top 60,
bottom 97,
below 174,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 101,
above 28,
top 104,
bottom 103,
below 179,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 103,
above 24,
top 101,
bottom 112,
below 182,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 105,
above 24,
top 61,
bottom 104,
below 185,
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
},
conformers {
{
x {
{ 95479, 10, -4 },
{ 160524, 10, -4 },
{ 141958, 10, -4 },
{ 205726, 10, -4 },
{ 94434, 10, -4 },
{ 225042, 10, -4 },
{ 214409, 10, -4 },
{ 56622, 10, -4 },
{ 172562, 10, -4 },
{ 177286, 10, -4 },
{ 123347, 10, -4 },
{ 232462, 10, -4 },
{ 147836, 10, -4 },
{ 169659, 10, -4 },
{ 231859, 10, -4 },
{ 104379, 10, -4 },
{ 214862, 10, -4 },
{ 63666, 10, -4 },
{ 234178, 10, -4 },
{ 164591, 10, -4 },
{ 13608, 10, -3 },
{ 196591, 10, -4 },
{ 215907, 10, -4 },
{ 204227, 10, -4 },
{ 84489, 10, -4 },
{ 64053, 10, -4 },
{ 211319, 10, -4 },
{ 217499, 10, -4 },
{ 156457, 10, -4 },
{ 150048, 10, -4 },
{ 209793, 10, -4 },
{ 151389, 10, -4 },
{ 133868, 10, -4 },
{ 93389, 10, -4 },
{ 220975, 10, -4 },
{ 201659, 10, -4 },
{ 22911, 10, -3 },
{ 204898, 10, -4 },
{ 223068, 10, -4 },
{ 173608, 10, -4 },
{ 177341, 10, -4 },
{ 132577, 10, -4 },
{ 223919, 10, -4 },
{ 24834, 10, -3 },
{ 4919, 10, -3 },
{ 63313, 10, -4 },
{ 261367, 10, -4 },
{ 58042, 10, -4 },
{ 49931, 10, -4 },
{ 208249, 10, -4 },
{ 147341, 10, -4 },
{ 115257, 10, -4 },
{ 190615, 10, -4 },
{ 24158, 10, -4 },
{ 182268, 10, -4 },
{ 162341, 10, -4 },
{ 115257, 10, -4 },
{ 24834, 10, -3 },
{ 248495, 10, -4 },
{ 46453, 10, -4 },
{ 187014, 10, -4 },
{ 190928, 10, -4 },
{ 162341, 10, -4 },
{ 123917, 10, -4 },
{ 411, 10, -2 },
{ 26334, 10, -3 },
{ 264968, 10, -4 },
{ 174142, 10, -4 },
{ 27834, 10, -3 },
{ 268569, 10, -4 },
{ 157669, 10, -4 },
{ 157781, 10, -4 },
{ 170705, 10, -4 },
{ 162781, 10, -4 },
{ 179365, 10, -4 },
{ 110257, 10, -4 },
{ 164472, 10, -4 },
{ 120257, 10, -4 },
{ 163273, 10, -4 },
{ 173608, 10, -4 },
{ 222952, 10, -4 },
{ 167341, 10, -4 },
{ 107167, 10, -4 },
{ 222952, 10, -4 },
{ 115257, 10, -4 },
{ 232462, 10, -4 },
{ 235223, 10, -4 },
{ 23834, 10, -3 },
{ 227792, 10, -4 },
{ 243883, 10, -4 },
{ 158713, 10, -4 },
{ 241804, 10, -4 },
{ 1885, 10, -2 },
{ 68666, 10, -4 },
{ 126135, 10, -4 },
{ 61974, 10, -4 },
{ 52839, 10, -4 },
{ 53884, 10, -4 },
{ 214862, 10, -4 },
{ 21801, 10, -3 },
{ 210808, 10, -4 },
{ 78611, 10, -4 },
{ 212887, 10, -4 },
{ 200863, 10, -4 },
{ 196795, 10, -4 },
{ 190928, 10, -4 },
{ 152341, 10, -4 },
{ 182268, 10, -4 },
{ 167341, 10, -4 },
{ 106597, 10, -4 },
{ 123917, 10, -4 },
{ 222022, 10, -4 },
{ 25334, 10, -3 },
{ 25334, 10, -3 },
{ 199588, 10, -4 },
{ 245405, 10, -4 },
{ 147341, 10, -4 },
{ 106597, 10, -4 },
{ 258277, 10, -4 },
{ 36942, 10, -4 },
{ 48532, 10, -4 },
{ 199588, 10, -4 },
{ 152341, 10, -4 },
{ 115257, 10, -4 },
{ 26334, 10, -3 },
{ 29511, 10, -4 },
{ 180322, 10, -4 },
{ 252097, 10, -4 },
{ 183924, 10, -4 },
{ 208249, 10, -4 },
{ 137341, 10, -4 },
{ 97936, 10, -4 },
{ 26834, 10, -3 },
{ 3159, 10, -3 },
{ 261878, 10, -4 },
{ 2, 10, 0 },
{ 170541, 10, -4 },
{ 167451, 10, -4 },
{ 154404, 10, -4 },
{ 175904, 10, -4 },
{ 166683, 10, -4 },
{ 184183, 10, -4 },
{ 104133, 10, -4 },
{ 159456, 10, -4 },
{ 167572, 10, -4 },
{ 126381, 10, -4 },
{ 157904, 10, -4 },
{ 159629, 10, -4 },
{ 173283, 10, -4 },
{ 217427, 10, -4 },
{ 161149, 10, -4 },
{ 104067, 10, -4 },
{ 101503, 10, -4 },
{ 223922, 10, -4 },
{ 120781, 10, -4 },
{ 22994, 10, -3 },
{ 237832, 10, -4 },
{ 229435, 10, -4 },
{ 241155, 10, -4 },
{ 22389, 10, -3 },
{ 246405, 10, -4 },
{ 24978, 10, -3 },
{ 154407, 10, -4 },
{ 153573, 10, -4 },
{ 239582, 10, -4 },
{ 185033, 10, -4 },
{ 19296, 10, -3 },
{ 72042, 10, -4 },
{ 120562, 10, -4 },
{ 127844, 10, -4 },
{ 67963, 10, -4 },
{ 46774, 10, -4 },
{ 50923, 10, -4 },
{ 48096, 10, -4 },
{ 208902, 10, -4 },
{ 212144, 10, -4 },
{ 212752, 10, -4 },
{ 220333, 10, -4 },
{ 208586, 10, -4 },
{ 76902, 10, -4 },
{ 84183, 10, -4 },
{ 213211, 10, -4 },
{ 194966, 10, -4 },
{ 202152, 10, -4 },
{ 195191, 10, -4 },
{ 190928, 10, -4 },
{ 149241, 10, -4 },
{ 101227, 10, -4 },
{ 223522, 10, -4 },
{ 228207, 10, -4 },
{ 25024, 10, -3 },
{ 239341, 10, -4 },
{ 35653, 10, -4 },
{ 190928, 10, -4 },
{ 165441, 10, -4 },
{ 150291, 10, -4 },
{ 1494, 10, -2 },
{ 129286, 10, -4 },
{ 206149, 10, -4 },
{ 98404, 10, -4 },
{ 214809, 10, -4 },
{ 26644, 10, -3 },
{ 182238, 10, -4 },
{ 250181, 10, -4 },
{ 42389, 10, -4 },
{ 211349, 10, -4 },
{ 213618, 10, -4 },
{ 205149, 10, -4 },
{ 137341, 10, -4 },
{ 131141, 10, -4 },
{ 137341, 10, -4 },
{ 101036, 10, -4 },
{ 92567, 10, -4 },
{ 94836, 10, -4 },
{ 200291, 10, -4 },
{ 228732, 10, -4 },
{ 18084, 10, -4 },
{ 14103, 10, -4 },
{ 21916, 10, -4 },
{ 166392, 10, -4 },
{ 5048, 10, -3 },
{ 69378, 10, -4 },
{ 28144, 10, -3 },
{ 28144, 10, -3 },
{ 266653, 10, -4 },
{ 274634, 10, -4 },
{ 155753, 10, -4 },
{ 153521, 10, -4 }
},
y {
{ -41687, 10, -4 },
{ -31746, 10, -4 },
{ -59722, 10, -4 },
{ -1499, 10, -3 },
{ -51632, 10, -4 },
{ 16711, 10, -4 },
{ 52278, 10, -4 },
{ -81536, 10, -4 },
{ -60186, 10, -4 },
{ -2952, 10, -4 },
{ -35076, 10, -4 },
{ -89, 10, -4 },
{ -67812, 10, -4 },
{ -27678, 10, -4 },
{ 4655, 10, -3 },
{ -52677, 10, -4 },
{ -19057, 10, -4 },
{ -48971, 10, -4 },
{ 20778, 10, -4 },
{ -40881, 10, -4 },
{ -51632, 10, -4 },
{ -10923, 10, -4 },
{ 12644, 10, -4 },
{ 84001, 10, -4 },
{ -50587, 10, -4 },
{ -74844, 10, -4 },
{ 42767, 10, -4 },
{ 61788, 10, -4 },
{ -2261, 10, -3 },
{ -53844, 10, -4 },
{ -5854, 10, -4 },
{ -35813, 10, -4 },
{ -656, 10, -2 },
{ -61577, 10, -4 },
{ 25846, 10, -4 },
{ -24125, 10, -4 },
{ 7576, 10, -4 },
{ 55368, 10, -4 },
{ 93014, 10, -4 },
{ -90131, 10, -4 },
{ 15414, 10, -4 },
{ -19199, 10, -4 },
{ 49188, 10, -4 },
{ -255, 10, -2 },
{ -88227, 10, -4 },
{ -88967, 10, -4 },
{ 41347, 10, -4 },
{ -31487, 10, -4 },
{ -74104, 10, -4 },
{ -90131, 10, -4 },
{ 32735, 10, -4 },
{ 10801, 10, -4 },
{ 96331, 10, -4 },
{ -24285, 10, -4 },
{ -75131, 10, -4 },
{ 6754, 10, -4 },
{ -19199, 10, -4 },
{ -8179, 10, -4 },
{ 52937, 10, -4 },
{ -44359, 10, -4 },
{ 79389, 10, -4 },
{ -90131, 10, -4 },
{ 24074, 10, -4 },
{ -4199, 10, -4 },
{ -27886, 10, -4 },
{ -1684, 10, -3 },
{ 58289, 10, -4 },
{ 90979, 10, -4 },
{ -8179, 10, -4 },
{ 75231, 10, -4 },
{ 85626, 10, -4 },
{ -66767, 10, -4 },
{ -17733, 10, -4 },
{ -58107, 10, -4 },
{ -12733, 10, -4 },
{ -44587, 10, -4 },
{ -74198, 10, -4 },
{ -44587, 10, -4 },
{ -11042, 10, -4 },
{ -70131, 10, -4 },
{ -1318, 10, -3 },
{ -1906, 10, -4 },
{ -35076, 10, -4 },
{ -3179, 10, -4 },
{ -29199, 10, -4 },
{ -1627, 10, -3 },
{ 30724, 10, -4 },
{ -8179, 10, -4 },
{ 37415, 10, -4 },
{ 35724, 10, -4 },
{ -48971, 10, -4 },
{ 45505, 10, -4 },
{ -168, 10, -2 },
{ -57632, 10, -4 },
{ -52677, 10, -4 },
{ -65063, 10, -4 },
{ -60996, 10, -4 },
{ -5105, 10, -3 },
{ 2698, 10, -4 },
{ 35336, 10, -4 },
{ 6922, 10, -3 },
{ -58677, 10, -4 },
{ 79001, 10, -4 },
{ 68174, 10, -4 },
{ 7731, 10, -3 },
{ -70131, 10, -4 },
{ 6754, 10, -4 },
{ -85131, 10, -4 },
{ 15414, 10, -4 },
{ -14199, 10, -4 },
{ -14199, 10, -4 },
{ 83069, 10, -4 },
{ 481, 10, -4 },
{ -1684, 10, -3 },
{ -75131, 10, -4 },
{ 62447, 10, -4 },
{ 15414, 10, -4 },
{ -4199, 10, -4 },
{ 50857, 10, -4 },
{ -47449, 10, -4 },
{ -34578, 10, -4 },
{ -85131, 10, -4 },
{ 24074, 10, -4 },
{ 801, 10, -4 },
{ 481, 10, -4 },
{ -40758, 10, -4 },
{ 71958, 10, -4 },
{ 69878, 10, -4 },
{ 889, 10, -2 },
{ -70131, 10, -4 },
{ 15414, 10, -4 },
{ 801, 10, -4 },
{ -8179, 10, -4 },
{ -30976, 10, -4 },
{ 67799, 10, -4 },
{ -43848, 10, -4 },
{ 74037, 10, -4 },
{ 83547, 10, -4 },
{ -61567, 10, -4 },
{ -2111, 10, -3 },
{ -53288, 10, -4 },
{ -8831, 10, -4 },
{ -43617, 10, -4 },
{ -77843, 10, -4 },
{ -79568, 10, -4 },
{ -43617, 10, -4 },
{ -7942, 10, -4 },
{ -16058, 10, -4 },
{ -76323, 10, -4 },
{ -10365, 10, -4 },
{ -2231, 10, -4 },
{ -29707, 10, -4 },
{ -37598, 10, -4 },
{ 2944, 10, -4 },
{ -26384, 10, -4 },
{ -21934, 10, -4 },
{ -1937, 10, -3 },
{ 28502, 10, -4 },
{ -13704, 10, -4 },
{ 42233, 10, -4 },
{ 3006, 10, -3 },
{ 3764, 10, -3 },
{ -44511, 10, -4 },
{ -52438, 10, -4 },
{ 51293, 10, -4 },
{ -2194, 10, -3 },
{ -21107, 10, -4 },
{ -52432, 10, -4 },
{ -55395, 10, -4 },
{ -58637, 10, -4 },
{ -66668, 10, -4 },
{ -59707, 10, -4 },
{ -66892, 10, -4 },
{ -53272, 10, -4 },
{ 4407, 10, -4 },
{ -2874, 10, -4 },
{ 3205, 10, -3 },
{ 29587, 10, -4 },
{ 63432, 10, -4 },
{ -64637, 10, -4 },
{ -61395, 10, -4 },
{ 85193, 10, -4 },
{ 66259, 10, -4 },
{ 6211, 10, -3 },
{ 83299, 10, -4 },
{ -63931, 10, -4 },
{ 1385, 10, -4 },
{ -17299, 10, -4 },
{ 77053, 10, -4 },
{ 83501, 10, -4 },
{ 585, 10, -3 },
{ 63736, 10, -4 },
{ -53514, 10, -4 },
{ -96331, 10, -4 },
{ 29444, 10, -4 },
{ -21962, 10, -4 },
{ -47678, 10, -4 },
{ -1099, 10, -4 },
{ -839, 10, -4 },
{ -65221, 10, -4 },
{ 26494, 10, -4 },
{ 585, 10, -3 },
{ 66061, 10, -4 },
{ 75775, 10, -4 },
{ -21822, 10, -4 },
{ -755, 10, -2 },
{ -67031, 10, -4 },
{ -64762, 10, -4 },
{ 21614, 10, -4 },
{ 15414, 10, -4 },
{ 9214, 10, -4 },
{ 6171, 10, -4 },
{ 3901, 10, -4 },
{ -4568, 10, -4 },
{ 51219, 10, -4 },
{ 95536, 10, -4 },
{ -37952, 10, -4 },
{ -45764, 10, -4 },
{ -49745, 10, -4 },
{ 69429, 10, -4 },
{ -94292, 10, -4 },
{ -87678, 10, -4 },
{ -281, 10, -3 },
{ -13549, 10, -4 },
{ 81127, 10, -4 },
{ 73942, 10, -4 },
{ 91523, 10, -4 },
{ 81019, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
72,
73,
74,
75,
76,
78,
80,
81,
82,
84,
85,
87,
88,
89,
92,
94,
96,
98,
101,
103,
105,
106,
107,
110,
113,
115,
116,
117,
118,
120,
125,
126,
127,
128,
137
},
aid2 {
106,
108,
107,
109,
110,
111,
113,
114,
116,
119,
120,
121,
127,
129,
108,
122,
109,
123,
111,
124,
121,
134,
114,
133,
119,
135,
129,
138,
13,
14,
91,
93,
16,
95,
55,
17,
56,
99,
57,
19,
58,
100,
59,
102,
26,
60,
28,
112,
61,
115,
117,
118,
125,
122,
128,
123,
124,
126,
133,
134,
137,
135,
138
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 559, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 47
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 40
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE03C000000000000000000000000001224489122040
81020000000000000000001E00100820000C14E18006030003C00710A842237674808000010002
000800011800508110020081000E40000F17220300C0B030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5
R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin
-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]
tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,
3S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3-phosphonooxy-tetrahydrofuran-2-
yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydro
furan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahy
drofuran-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetr
ahydrofuran-2-yl]methyl hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidin
yl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]o
xy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,
3S,5R)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-phosphonooxy-2-oxolanyl]methoxy]
phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy]ph
osphoryl]oxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy]phosphory
l]oxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin
-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxym
ethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosp
horyl]oxymethyl]oxolan-3-yl]
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)
-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]me
thoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]meth
oxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]pho
sphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-
yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]o
xy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,
3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]
phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]ph
osphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphory
l]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4
-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxida
nyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-
3-yl]
[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-
5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[5-methyl-2
,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidan
ylidene)pyrimidin-1-yl]-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphinot
hioyl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxid
anyl-phosphoryl]oxy-oxolan-2-yl]methyl hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,
5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimi
din-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tet
rahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]
[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dike
to-5-methyl-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-
yl)-3-[[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-phosphonooxy-tetra
hydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxy-tetrahydrofuran-2-yl]methox
y-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-t
etrahydrofuran-2-yl]methyl hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C67H90N17O46P7S/c1-29-18-81(64(93)74-57(29)86)53-
12-34(124-131(97,98)99)46(123-53)28-116-137(110,138)130-39-17-56(84-21-32(4)60
(89)77-67(84)96)122-45(39)27-115-136(108,109)129-38-16-55(83-20-31(3)59(88)76-
66(83)95)121-44(38)26-114-135(106,107)128-37-15-54(82-19-30(2)58(87)75-65(82)9
4)120-43(37)25-113-134(104,105)127-36-14-52(80-10-7-49(70)73-63(80)92)119-42(3
6)24-112-133(102,103)126-35-13-51(79-9-6-48(69)72-62(79)91)118-41(35)23-111-13
2(100,101)125-33-11-50(117-40(33)22-85)78-8-5-47(68)71-61(78)90/h5-10,18-21,33
-46,50-56,85H,11-17,22-28H2,1-4H3,(H,100,101)(H,102,103)(H,104,105)(H,106,107)
(H,108,109)(H,110,138)(H2,68,71,90)(H2,69,72,91)(H2,70,73,92)(H,74,86,93)(H,75
,87,94)(H,76,88,95)(H,77,89,96)(H2,97,98,99)/t33-,34-,35-,36-,37-,38-,39-,40+,
41+,42+,43+,44+,45+,46+,50+,51+,52+,53+,54+,55+,56+,137?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ITODQGMNEPLCBL-BGSCRLNJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -126, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2117.3109886"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C67H90N17O46P7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2118.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=O)(O)O
C4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8
CC(OC8CO)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1
C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3
C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@
@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(
O)O[C@H]8C[C@@H](O[C@@H]8CO)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1
C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 875, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2117.3109886"
}
},
count {
heavy-atom 138,
atom-chiral 21,
atom-chiral-def 21,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}