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|
186
Kekule 10110113542D
18 19 0 0 0 0 22 V2000
-1.5425 -0.7080 0.0000 O 0 0 0 0 0 0
1.6135 0.3799 0.0000 O 0 0 0 0 0 0
-0.2924 0.7469 0.0000 C 0 0 0 0 0 0
-0.9285 0.3799 0.0000 C 0 0 0 0 0 0
0.3425 0.3799 0.0000 C 0 0 0 0 0 0
0.9774 0.7469 0.0000 C 0 0 0 0 0 0
0.3425 -0.3539 0.0000 C 0 0 0 0 0 0
-0.9285 -0.3539 0.0000 C 0 0 0 0 0 0
-0.2924 -0.7210 0.0000 C 0 0 0 0 0 0
0.9774 -0.7210 0.0000 C 0 0 0 0 0 0
1.6135 -0.3539 0.0000 C 0 0 0 0 0 0
-1.5324 0.7289 0.0000 C 0 0 0 0 0 0
-2.1734 0.3592 0.0000 O 0 0 0 0 0 0
-1.5322 1.4689 0.0000 O 0 0 0 0 0 0
-0.2924 1.4599 0.0000 O 0 0 0 0 0 0
-0.2924 -1.5000 0.0000 C 0 0 0 0 0 0
0.9774 -1.5000 0.0000 C 0 0 0 0 0 0
2.2774 -0.7370 0.0000 C 0 0 0 0 0 0
1 8 2 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 1 0 0 0
11 18 1 6 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
M STY 5 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP
M SAL 1 3 12 13 14
M SBL 1 1 8
M SMT 1 HO2C
M SBV 1 8 0.6039 -0.3489
M SAL 2 1 15
M SBL 2 1 6
M SMT 2 HO
M SBV 2 6 0.0000 -0.7129
M SAL 3 1 16
M SBL 3 1 14
M SMT 3 Me
M SBV 3 14 0.0000 0.7789
M SAL 4 1 17
M SBL 4 1 16
M SMT 4 Me
M SBV 4 16 0.0000 0.7789
M SAL 5 1 18
M SBL 5 1 17
M SMT 5 Me
M SBV 5 17 -0.6639 0.3830
M END
> <NSC>
186
> <STRCTYPE>
K
> <STRC>
$$$$$
377
Kekule 10110113542D
29 32 0 0 0 0 11 V2000
-3.1290 1.3990 0.0000 O 0 0 0 0 0 0
-3.1290 -1.4509 0.0000 O 0 0 0 0 0 0
2.6009 1.1369 0.0000 O 0 0 0 0 0 0
4.2109 1.5049 0.0000 C 0 0 0 0 0 0
4.8489 1.1369 0.0000 C 0 0 0 0 0 0
3.5739 1.1369 0.0000 C 0 0 0 0 0 0
4.8489 0.4010 0.0000 C 0 0 0 0 0 0
3.5739 0.4010 0.0000 C 0 0 0 0 0 0
4.2109 0.0329 0.0000 C 0 0 0 0 0 0
1.2009 1.5049 0.0000 C 0 0 0 0 0 0
0.5629 1.1369 0.0000 C 0 0 0 0 0 0
1.8389 1.1369 0.0000 C 0 0 0 0 0 0
1.8389 0.4010 0.0000 C 0 0 0 0 0 0
0.5629 0.4010 0.0000 C 0 0 0 0 0 0
1.2009 0.0329 0.0000 C 0 0 0 0 0 0
-3.1290 0.7690 0.0000 C 0 0 0 0 0 0
-2.4920 0.4010 0.0000 C 0 0 0 0 0 0
-3.7669 0.4010 0.0000 C 0 0 0 0 0 0
-4.3770 0.7669 0.0000 C 0 0 0 0 0 0
-5.0139 0.3990 0.0000 C 0 0 0 0 0 0
-2.4920 -0.3360 0.0000 C 0 0 0 0 0 0
-3.7669 -0.3360 0.0000 C 0 0 0 0 0 0
-5.0139 -0.3370 0.0000 C 0 0 0 0 0 0
-3.1290 -0.7039 0.0000 C 0 0 0 0 0 0
-4.3770 -0.7060 0.0000 C 0 0 0 0 0 0
-1.8450 -0.7089 0.0000 O 0 0 0 0 0 0
-1.7290 0.4010 0.0000 C 0 0 0 0 0 0
-1.3590 1.0418 0.0000 C 0 0 0 0 0 0
-0.6190 1.0418 0.0000 C 0 0 0 0 0 0
1 16 2 0 0 0 0
2 24 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
8 9 1 0 0 0 0
10 12 2 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 22 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 2 1 SUP 2 SUP
M SAL 1 1 26
M SBL 1 1 27
M SMT 1 OH
M SBV 1 27 -0.6469 0.3729
M SAL 2 3 27 28 29
M SBL 2 2 21 17
M SMT 2 (CH2)3
M SBV 2 21 -0.7629 0.0000
M SBV 2 17 1.1820 -0.6408
M END
> <NSC>
377
> <STRCTYPE>
K
> <STRC>
$$$$$
740
Kekule 10110113552D
33 35 0 0 0 0 24 V2000
4.5097 1.8617 0.0000 N 0 0 0 0 0 0
4.5097 0.3937 0.0000 N 0 0 0 0 0 0
5.7257 1.8787 0.0000 N 0 0 0 0 0 0
6.3607 0.7777 0.0000 N 0 0 0 0 0 0
6.3607 1.5117 0.0000 C 0 0 0 0 0 0
5.1457 1.4947 0.0000 C 0 0 0 0 0 0
5.1457 0.7607 0.0000 C 0 0 0 0 0 0
5.7257 0.4107 0.0000 C 0 0 0 0 0 0
3.8737 1.4947 0.0000 C 0 0 0 0 0 0
3.8737 0.7607 0.0000 C 0 0 0 0 0 0
0.4697 1.1277 0.0000 C 0 0 0 0 0 0
-0.1662 0.7607 0.0000 C 0 0 0 0 0 0
1.1057 0.7607 0.0000 C 0 0 0 0 0 0
1.1057 0.0267 0.0000 C 0 0 0 0 0 0
-0.1662 0.0267 0.0000 C 0 0 0 0 0 0
0.4697 -0.3402 0.0000 C 0 0 0 0 0 0
-6.7735 -1.1497 0.0000 C 0 0 0 0 0 0
-7.4837 -0.9419 0.0000 O 0 0 0 0 0 0
-6.5984 -1.8687 0.0000 O 0 0 0 0 0 0
-6.2385 -0.6386 0.0000 C 0 0 0 0 0 0
-5.5282 -0.8464 0.0000 C 0 0 0 0 0 0
-4.9932 -0.3352 0.0000 C 0 0 0 0 0 0
-4.2829 -0.5430 0.0000 N 0 0 0 0 0 0
-3.7479 -0.0318 0.0000 C 0 0 0 0 0 0
-4.1283 0.6028 0.0000 O 0 0 0 0 0 0
-2.2932 -1.1252 0.0000 C 0 0 0 0 0 0
-1.7581 -0.6140 0.0000 O 0 0 0 0 0 0
-2.1180 -1.8442 0.0000 O 0 0 0 0 0 0
1.8697 0.7607 0.0000 N 0 0 0 0 0 0
2.2397 1.4016 0.0000 C 0 0 0 0 0 0
2.2397 0.1198 0.0000 C 0 0 0 0 0 0
5.7257 -0.3882 0.0000 N 0 0 0 0 0 0
6.9837 1.8717 0.0000 N 0 0 0 0 0 0
1 9 2 0 0 0 0
1 6 1 0 0 0 0
2 10 2 0 0 0 0
2 7 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 8 2 0 0 0 0
4 5 1 0 0 0 0
5 33 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
M STY 5 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP
M SAL 1 9 17 18 19 20 21 22 23 24 25
M SBL 1 2 29 22
M SMT 1 HO2CCH2CH2CHNHCO
M SBV 1 29 2.7000 -0.7899
M SBV 1 22 3.5817 0.0586
M SAL 2 3 26 27 28
M SBL 2 1 29
M SMT 2 CO2H
M SBV 2 29 -2.7000 0.7899
M SAL 3 3 29 30 31
M SBL 3 2 19 14
M SMT 3 NMeCH2
M SBV 3 19 -0.7639 0.0000
M SBV 3 14 1.6340 0.6408
M SAL 4 1 32
M SBL 4 1 12
M SMT 4 NH2
M SBV 4 12 0.0000 0.7989
M SAL 5 1 33
M SBL 5 1 9
M SMT 5 NH2
M SBV 5 9 -0.6230 -0.3599
M END
> <NSC>
740
> <STRCTYPE>
K
> <STRC>
M END
|
