PC-Compounds ::= {
{
id {
id cid 70699404
},
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
},
element {
br,
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,
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,
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
},
charge {
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
16,
16,
17,
18,
19,
20,
21,
22,
22,
23,
24,
25,
25,
26,
27,
31,
32,
33,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
70,
70,
70,
71,
71,
72,
73,
74,
74,
74,
75,
75,
75,
76,
77,
78,
78,
79,
79,
80,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
84,
85,
86,
86,
86,
87,
87,
88,
88,
88,
89,
90,
90,
91,
91,
93,
93,
95,
95,
97,
97,
99,
99,
100,
101,
101,
102,
102,
104,
104,
105,
105,
109,
109,
112,
112,
113,
113
},
aid2 {
100,
12,
17,
24,
28,
13,
19,
26,
29,
14,
18,
27,
30,
15,
23,
32,
34,
20,
21,
33,
35,
31,
46,
47,
64,
72,
65,
73,
69,
76,
71,
77,
62,
63,
66,
70,
83,
85,
78,
79,
81,
80,
82,
86,
89,
91,
162,
87,
163,
164,
165,
90,
175,
176,
92,
94,
96,
98,
103,
106,
107,
108,
110,
111,
182,
115,
72,
92,
93,
73,
94,
95,
76,
96,
97,
77,
98,
99,
85,
101,
103,
89,
108,
109,
92,
106,
167,
94,
107,
168,
96,
110,
170,
98,
111,
172,
103,
114,
108,
115,
178,
114,
180,
181,
65,
67,
116,
64,
68,
117,
78,
118,
79,
119,
69,
74,
120,
73,
121,
122,
72,
123,
124,
82,
125,
71,
75,
126,
81,
127,
128,
129,
76,
130,
131,
77,
132,
133,
134,
135,
136,
137,
138,
139,
83,
84,
140,
141,
142,
143,
144,
90,
145,
85,
146,
147,
148,
87,
91,
149,
88,
150,
89,
151,
152,
153,
154,
155,
156,
157,
100,
158,
102,
159,
104,
160,
105,
161,
106,
112,
166,
107,
169,
110,
171,
111,
173,
113,
174,
114,
177,
115,
179
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
double,
double,
double,
double,
double,
double,
double,
double,
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,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 62,
above 12,
top 67,
bottom 65,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 13,
top 68,
bottom 64,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 8,
top 63,
bottom 78,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 9,
top 62,
bottom 79,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 14,
top 74,
bottom 69,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 10,
top 66,
bottom 82,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 15,
top 75,
bottom 71,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 11,
top 70,
bottom 81,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 8,
top 49,
bottom 68,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 9,
top 50,
bottom 67,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 10,
top 51,
bottom 74,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 11,
top 52,
bottom 75,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 20,
top 84,
bottom 83,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 16,
top 80,
bottom 90,
below 145,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 85,
above 16,
top 53,
bottom 84,
below 148,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 22,
top 87,
bottom 91,
below 149,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 25,
top 88,
bottom 86,
below 150,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 89,
above 22,
top 54,
bottom 88,
below 153,
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
},
conformers {
{
x {
{ 128661, 10, -4 },
{ 172682, 10, -4 },
{ 125158, 10, -4 },
{ 205261, 10, -4 },
{ 87346, 10, -4 },
{ 252785, 10, -4 },
{ 278572, 10, -4 },
{ 154071, 10, -4 },
{ 203287, 10, -4 },
{ 234174, 10, -4 },
{ 9439, 10, -3 },
{ 17856, 10, -3 },
{ 135103, 10, -4 },
{ 215206, 10, -4 },
{ 94778, 10, -4 },
{ 284435, 10, -4 },
{ 166804, 10, -4 },
{ 195316, 10, -4 },
{ 115213, 10, -4 },
{ 258663, 10, -4 },
{ 246907, 10, -4 },
{ 64781, 10, -4 },
{ 79915, 10, -4 },
{ 180772, 10, -4 },
{ 84268, 10, -4 },
{ 124113, 10, -4 },
{ 206306, 10, -4 },
{ 164592, 10, -4 },
{ 126203, 10, -4 },
{ 204216, 10, -4 },
{ 280652, 10, -4 },
{ 94037, 10, -4 },
{ 260875, 10, -4 },
{ 80655, 10, -4 },
{ 244695, 10, -4 },
{ 163302, 10, -4 },
{ 204332, 10, -4 },
{ 243404, 10, -4 },
{ 88766, 10, -4 },
{ 302411, 10, -4 },
{ 145981, 10, -4 },
{ 238973, 10, -4 },
{ 48025, 10, -4 },
{ 226084, 10, -4 },
{ 54882, 10, -4 },
{ 286004, 10, -4 },
{ 269062, 10, -4 },
{ 2, 10, 0 },
{ 145981, 10, -4 },
{ 212992, 10, -4 },
{ 226084, 10, -4 },
{ 77177, 10, -4 },
{ 290821, 10, -4 },
{ 49836, 10, -4 },
{ 154641, 10, -4 },
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{ 313115, 10, -4 },
{ 188505, 10, -4 },
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{ 150981, 10, -4 },
{ 193505, 10, -4 },
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{ 195196, 10, -4 },
{ 137891, 10, -4 },
{ 231084, 10, -4 },
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{ 9939, 10, -3 },
{ 145981, 10, -4 },
{ 204332, 10, -4 },
{ 217994, 10, -4 },
{ 83563, 10, -4 },
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{ 283389, 10, -4 },
{ 74562, 10, -4 },
{ 75608, 10, -4 },
{ 66472, 10, -4 },
{ 59781, 10, -4 },
{ 27322, 10, -3 },
{ 81994, 10, -4 },
{ 154641, 10, -4 },
{ 137321, 10, -4 },
{ 212992, 10, -4 },
{ 221652, 10, -4 },
{ 234744, 10, -4 },
{ 217424, 10, -4 },
{ 79256, 10, -4 },
{ 67666, 10, -4 },
{ 137321, 10, -4 },
{ 288742, 10, -4 },
{ 230313, 10, -4 },
{ 300331, 10, -4 },
{ 217424, 10, -4 },
{ 60235, 10, -4 },
{ 145981, 10, -4 },
{ 230313, 10, -4 },
{ 43958, 10, -4 },
{ 45768, 10, -4 },
{ 226084, 10, -4 },
{ 62314, 10, -4 },
{ 296173, 10, -4 },
{ 35823, 10, -4 },
{ 305684, 10, -4 },
{ 29945, 10, -4 },
{ 185128, 10, -4 },
{ 134857, 10, -4 },
{ 157105, 10, -4 },
{ 197407, 10, -4 },
{ 223899, 10, -4 },
{ 190181, 10, -4 },
{ 198296, 10, -4 },
{ 134791, 10, -4 },
{ 132227, 10, -4 },
{ 237208, 10, -4 },
{ 8788, 10, -3 },
{ 102767, 10, -4 },
{ 151505, 10, -4 },
{ 209532, 10, -4 },
{ 214894, 10, -4 },
{ 21233, 10, -3 },
{ 77498, 10, -4 },
{ 81647, 10, -4 },
{ 231608, 10, -4 },
{ 86213, 10, -4 },
{ 151286, 10, -4 },
{ 158568, 10, -4 },
{ 185131, 10, -4 },
{ 184298, 10, -4 },
{ 265231, 10, -4 },
{ 107626, 10, -4 },
{ 114908, 10, -4 },
{ 231389, 10, -4 },
{ 238671, 10, -4 },
{ 280118, 10, -4 },
{ 275524, 10, -4 },
{ 267944, 10, -4 },
{ 281785, 10, -4 },
{ 72958, 10, -4 },
{ 80807, 10, -4 },
{ 61456, 10, -4 },
{ 69572, 10, -4 },
{ 57559, 10, -4 },
{ 267472, 10, -4 },
{ 269935, 10, -4 },
{ 85279, 10, -4 },
{ 87742, 10, -4 },
{ 131952, 10, -4 },
{ 221652, 10, -4 },
{ 212054, 10, -4 },
{ 66377, 10, -4 },
{ 180124, 10, -4 },
{ 84268, 10, -4 },
{ 129129, 10, -4 },
{ 20129, 10, -3 },
{ 282845, 10, -4 },
{ 160011, 10, -4 },
{ 221652, 10, -4 },
{ 235682, 10, -4 },
{ 240114, 10, -4 },
{ 212054, 10, -4 },
{ 73114, 10, -4 },
{ 54338, 10, -4 },
{ 49413, 10, -4 },
{ 100102, 10, -4 },
{ 260227, 10, -4 },
{ 294884, 10, -4 },
{ 30368, 10, -4 },
{ 33301, 10, -4 },
{ 319012, 10, -4 },
{ 311826, 10, -4 },
{ 284715, 10, -4 }
},
y {
{ 5347, 10, -3 },
{ -7053, 10, -4 },
{ 1037, 10, -4 },
{ 10743, 10, -4 },
{ -28867, 10, -4 },
{ 2653, 10, -4 },
{ -38078, 10, -4 },
{ 17593, 10, -4 },
{ -7517, 10, -4 },
{ 27298, 10, -4 },
{ 3698, 10, -4 },
{ -15143, 10, -4 },
{ -8, 10, -4 },
{ 9697, 10, -4 },
{ -22175, 10, -4 },
{ -7756, 10, -4 },
{ 1037, 10, -4 },
{ 11788, 10, -4 },
{ 2082, 10, -4 },
{ -5438, 10, -4 },
{ 10743, 10, -4 },
{ -49952, 10, -4 },
{ -35558, 10, -4 },
{ -1175, 10, -4 },
{ -66976, 10, -4 },
{ -8908, 10, -4 },
{ 20688, 10, -4 },
{ -12931, 10, -4 },
{ 10982, 10, -4 },
{ 797, 10, -4 },
{ -28297, 10, -4 },
{ -36298, 10, -4 },
{ 853, 10, -3 },
{ -21435, 10, -4 },
{ -3225, 10, -4 },
{ 3347, 10, -3 },
{ -37462, 10, -4 },
{ 43176, 10, -4 },
{ 21182, 10, -4 },
{ -3992, 10, -4 },
{ 6347, 10, -3 },
{ -37462, 10, -4 },
{ -42432, 10, -4 },
{ 73176, 10, -4 },
{ 28384, 10, -4 },
{ -44769, 10, -4 },
{ -41168, 10, -4 },
{ -62793, 10, -4 },
{ 3347, 10, -3 },
{ -22462, 10, -4 },
{ 43176, 10, -4 },
{ 831, 10, -3 },
{ 888, 10, -3 },
{ -59657, 10, -4 },
{ 4847, 10, -3 },
{ -37462, 10, -4 },
{ 58176, 10, -4 },
{ 24783, 10, -4 },
{ 12481, 10, -4 },
{ -52612, 10, -4 },
{ 28954, 10, -4 },
{ -14098, 10, -4 },
{ 8082, 10, -4 },
{ 8082, 10, -4 },
{ -5438, 10, -4 },
{ 17788, 10, -4 },
{ -21529, 10, -4 },
{ 17593, 10, -4 },
{ 17788, 10, -4 },
{ -12394, 10, -4 },
{ -4962, 10, -4 },
{ 2347, 10, -3 },
{ -17462, 10, -4 },
{ 27298, 10, -4 },
{ -8327, 10, -4 },
{ 33176, 10, -4 },
{ 1619, 10, -4 },
{ -8, 10, -4 },
{ 3698, 10, -4 },
{ -4392, 10, -4 },
{ -6008, 10, -4 },
{ 9697, 10, -4 },
{ -11824, 10, -4 },
{ 4268, 10, -4 },
{ 2189, 10, -4 },
{ -52031, 10, -4 },
{ -61976, 10, -4 },
{ -66043, 10, -4 },
{ -58612, 10, -4 },
{ -21605, 10, -4 },
{ -4534, 10, -3 },
{ 3847, 10, -3 },
{ 3847, 10, -3 },
{ -32462, 10, -4 },
{ -17462, 10, -4 },
{ 48176, 10, -4 },
{ 48176, 10, -4 },
{ 18092, 10, -4 },
{ 522, 10, -3 },
{ 4847, 10, -3 },
{ 18662, 10, -4 },
{ -22462, 10, -4 },
{ 579, 10, -3 },
{ 58176, 10, -4 },
{ 11911, 10, -4 },
{ 5347, 10, -3 },
{ -32462, 10, -4 },
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{ 63176, 10, -4 },
{ 21693, 10, -4 },
{ 25353, 10, -4 },
{ -69838, 10, -4 },
{ 22263, 10, -4 },
{ -61748, 10, -4 },
{ -8898, 10, -4 },
{ 9052, 10, -4 },
{ 9052, 10, -4 },
{ -619, 10, -4 },
{ 12263, 10, -4 },
{ -25174, 10, -4 },
{ -26899, 10, -4 },
{ 22962, 10, -4 },
{ 15071, 10, -4 },
{ 18758, 10, -4 },
{ -16296, 10, -4 },
{ 237, 10, -4 },
{ 26285, 10, -4 },
{ -14085, 10, -4 },
{ 32668, 10, -4 },
{ 24776, 10, -4 },
{ -7037, 10, -4 },
{ -14223, 10, -4 },
{ 35991, 10, -4 },
{ 7607, 10, -4 },
{ -2726, 10, -4 },
{ -5968, 10, -4 },
{ 8158, 10, -4 },
{ 231, 10, -4 },
{ 807, 10, -4 },
{ -11968, 10, -4 },
{ -8726, 10, -4 },
{ 698, 10, -3 },
{ 3738, 10, -4 },
{ -15726, 10, -4 },
{ 10164, 10, -4 },
{ 679, 10, -3 },
{ 8178, 10, -4 },
{ -46042, 10, -4 },
{ -58599, 10, -4 },
{ -69688, 10, -4 },
{ -71413, 10, -4 },
{ -644, 10, -2 },
{ -19283, 10, -4 },
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{ -50597, 10, -4 },
{ -43017, 10, -4 },
{ 3537, 10, -3 },
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{ 4991, 10, -4 },
{ -73176, 10, -4 },
{ -12552, 10, -4 },
{ 24332, 10, -4 },
{ 20578, 10, -4 },
{ 5157, 10, -3 },
{ -43662, 10, -4 },
{ -19362, 10, -4 },
{ 61276, 10, -4 },
{ 61276, 10, -4 },
{ 30847, 10, -4 },
{ 9995, 10, -4 },
{ -73809, 10, -4 },
{ -35009, 10, -4 },
{ 14696, 10, -4 },
{ 31417, 10, -4 },
{ -47596, 10, -4 },
{ -75502, 10, -4 },
{ 27038, 10, -4 },
{ 35018, 10, -4 },
{ -50834, 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,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
62,
63,
64,
65,
66,
69,
70,
71,
72,
73,
76,
77,
80,
83,
85,
86,
87,
89,
93,
95,
97,
99,
100,
101,
102,
104,
105,
109,
112,
113
},
aid2 {
92,
93,
94,
95,
96,
97,
98,
99,
101,
103,
108,
109,
92,
106,
94,
107,
96,
110,
98,
111,
103,
114,
108,
115,
12,
13,
78,
79,
14,
82,
15,
81,
49,
50,
51,
52,
20,
90,
53,
91,
25,
54,
100,
102,
104,
105,
106,
112,
107,
110,
111,
113,
114,
115
}
}
}
}
}
},
charge 1,
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 { 443, 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 41
},
{
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 13
},
{
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 34
},
{
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 '00000371F07FFE038010000000000000000000000001224489122040
81020000000000000000001E00500820018814E18006010003C00710A840237674808000010002
00080000180050A110020080000E40000F17220300C0B030020000000000000000000000000000
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)-3-[[(2R,3S,5R
)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-[[(2R,3
S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3
-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2
-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosph
oryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosp
horyl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phos
phoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-oxo-phosphonium"
},
{
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)-3-[[(2R,3S,5R)
-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,
5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-h
ydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphos
phoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl
)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-2-oxola
nyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxy-oxophosphonium"
},
{
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)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)
-3-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-[[(
2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3
S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydr
oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-
hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyph
osphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]
oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium"
},
{
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)-3-[[(2R,3S,5R)
-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,
5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-h
ydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphos
phoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl
)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2
-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium"
},
{
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)-3-
[[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[2,4-bi
s(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-[2,4-bis(oxida
nylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-y
l]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-
oxidanyl-phosphoryl]oxy-5-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphor
yl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxidany
l-oxidanylidene-phosphanium"
},
{
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)-3-[[(2R,3S,5
R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(5-bromo-2,4-diketo-pyrimidin-1-yl)-3-[[(2R
,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-y
l)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofur
an-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-ph
osphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-
phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydrox
y-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-keto-phosphonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C54H66BrN13O41P6/c55-24-17-68(54(80)62-48(24)74)4
7-16-30(109-115(91,92)97-21-33-27(13-44(101-33)65-8-3-39(71)59-51(65)77)106-11
1(83,84)94-19-31-25(69)11-42(99-31)64-7-2-38(70)58-50(64)76)36(104-47)23-98-11
4(89,90)108-29-15-46(67-10-5-41(73)61-53(67)79)103-35(29)22-96-113(87,88)107-2
8-14-45(66-9-4-40(72)60-52(66)78)102-34(28)20-95-112(85,86)105-26-12-43(100-32
(26)18-93-110(81)82)63-6-1-37(56)57-49(63)75/h1-10,17,25-36,42-47,69H,11-16,18
-23H2,(H12-,56,57,58,59,60,61,62,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,
85,86,87,88,89,90,91,92)/p+1/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,
42+,43+,44+,45+,46+,47+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BMDRIGUNUFGBIL-CNALALHPSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -111, 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 "1818.11665"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C54H67BrN13O41P6+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1819.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C
C(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7CO[P+](=O)O)N8C=
CC(=NC8=O)N)N9C=CC(=O)NC9=O)N1C=CC(=O)NC1=O)N1C=C(C(=O)NC1=O)Br)N1C=CC(=O)NC1=
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 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O[C@H]3C[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]7CO[P+](=O)O
)N8C=CC(=NC8=O)N)N9C=CC(=O)NC9=O)N1C=CC(=O)NC1=O)N1C=C(C(=O)NC1=O)Br)N1C=CC(=O
)NC1=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 { 707, 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 "1818.11665"
}
},
count {
heavy-atom 115,
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
}
}
}