blob: 318bff68c996e93db27e9db38f59e23852e82c1d (
plain)
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
|
pyrimidin_derivat
-ISIS- 2D
Used JOELib chemistry kernel (expert systems) ID is 715333816
36 37 0 0 0 0 0 0 0 0 1 V2000
10.4712 -7.4050 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5243 -8.7857 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6401 -6.6868 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8459 -7.3401 0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9092 -8.7221 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7341 -9.4330 0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5898 -4.9693 0.4434 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.1558 -6.6797 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2579 -9.5988 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2169 -9.5022 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5120 -8.7212 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5725 -7.3433 0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7823 -6.6992 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9519 -7.4271 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8981 -8.8027 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6876 -9.4411 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2752 -6.7297 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3457 -9.7253 0.5930 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16.8281 -4.9848 0.6134 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.2691 -10.6655 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1905 -11.7048 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9699 -6.5771 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4204 -7.2071 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2094 -5.7762 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0599 -9.7259 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3803 -10.4911 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4974 -9.1162 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1897 -9.7740 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4558 -6.6345 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2418 -5.8238 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0036 -7.2693 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1275 -10.3129 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1674 -11.1012 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8190 -12.0628 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5908 -12.4537 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4570 -11.2771 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 3 2 0 0 0 0
5 4 1 0 0 0 0
6 5 2 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
10 5 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
16 11 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 13 1 0 0 0 0
20 10 1 0 0 0 0
21 20 1 0 0 0 0
22 8 1 0 0 0 0
23 8 1 0 0 0 0
24 8 1 0 0 0 0
25 9 1 0 0 0 0
26 9 1 0 0 0 0
27 9 1 0 0 0 0
28 10 1 0 0 0 0
29 17 1 0 0 0 0
30 17 1 0 0 0 0
31 17 1 0 0 0 0
32 20 1 0 0 0 0
33 20 1 0 0 0 0
34 21 1 0 0 0 0
35 21 1 0 0 0 0
36 21 1 0 0 0 0
M END
|
