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|
mol_102
32 36 0 0 0 0 0 0 0 0999 V2000
-2.3122 0.0491 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 -0.5535 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7690 0.2792 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 1.7799 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 2.2357 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 1.4667 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 2.1998 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 2.0239 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 2.9047 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 2.8013 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 1.8273 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 0.9426 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 1.0465 -2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 -1.8809 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 -2.4976 -0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2643 -2.4952 -0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -1.8582 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 -0.5932 0.5968 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 -2.6550 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -3.8351 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 -3.7035 -0.6812 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -2.2377 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 -3.0611 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6089 -0.8923 0.4812 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 -0.1282 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8612 1.0929 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 1.8137 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1355 1.5590 1.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8925 0.6712 0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3342 0.8470 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 -0.3767 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 -1.5475 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
2 3 1 0
2 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
20 21 2 0
19 20 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 2 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
1 6 1 0
1 18 1 0
8 13 1 0
16 21 1 0
25 31 2 0
M END
> <E1>
578.462856
> <E2>
106.858503
$$$$
mol_107
26 29 0 0 0 0 0 0 0 0999 V2000
-0.9460 1.7752 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0538 1.5818 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 0.8129 0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 0.1544 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 -0.6292 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 -1.0400 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 -1.8274 -1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 -0.5747 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8564 -1.0451 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 -0.4912 2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -1.0496 -2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 -0.4006 -3.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 0.3087 -1.9524 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 1.1589 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 1.3149 -2.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 2.1378 1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 1.9831 2.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 2.7070 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 2.5898 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 0.6063 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3268 -0.4232 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 -1.5844 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -2.5812 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 -2.4314 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 -1.2894 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 -0.2947 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 4 1 0
4 5 2 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
5 6 1 0
5 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
2 3 1 0
2 16 1 0
16 17 1 0
18 19 1 0
17 18 1 0
17 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
1 14 1 0
1 19 1 0
4 13 1 0
21 26 1 0
M END
> <E1>
212.730002
> <E2>
56.891118
$$$$
|
