Current Dev State

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Tim Lorsbach
2025-06-23 20:13:54 +02:00
parent b4f9bb277d
commit ded50edaa2
22617 changed files with 4345095 additions and 174 deletions

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Git #501, #532 Warnings in 2 and 8 group | 57f6de4
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Git #436, #500 Pseudoatoms and aliases | c44660f + 4
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Git #512 - Error parse Data-S-Group | da23a7d, d669c6c
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ACH
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M ALS 28 3 F Sg Bh Pr
M END

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complex_stereo-0011-00
-INDIGO-06261713242D
0 0 0 0 0 0 0 0 0 0 0 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 67 0 0 0
M V30 BEGIN ATOM
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M V30 2 C 7.0937 -1.5596 0.0 0 CFG=2
M V30 3 C 8.9645 -3.1877 0.0 0 CFG=2
M V30 4 C 9.925 0.4806 0.0 0 CFG=1
M V30 5 C 6.9445 1.1628 0.0 0 CFG=1
M V30 6 C 10.5533 -4.0532 0.0 0 CFG=2
M V30 7 C 10.9835 -1.9889 0.0 0
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M V30 9 C 11.518 -0.303 0.0 0 CFG=1
M V30 10 C 10.3542 2.0594 0.0 0 CFG=2
M V30 11 C 11.8181 1.6915 0.0 0
M V30 12 C 8.4219 0.6275 0.0 0 CFG=1
M V30 13 C 7.2623 2.8675 0.0 0 CFG=2
M V30 14 C 8.8052 2.3245 0.0 0
M V30 15 C 2.4833 -2.8738 0.0 0 CFG=2
M V30 16 C 1.6356 -0.5431 0.0 0 CFG=2
M V30 17 C -0.9821 -3.2867 0.0 0 CFG=1
M V30 18 C 1.2947 -5.3277 0.0 0 CFG=1
M V30 19 C 0.6651 0.9837 0.0 0 CFG=2
M V30 20 C -0.7114 -0.6136 0.0 0
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M V30 22 C -1.9959 -1.8294 0.0 0 CFG=1
M V30 23 C -2.1225 -4.4599 0.0 0 CFG=2
M V30 24 C -3.2248 -3.4287 0.0 0
M V30 25 C 0.2616 -4.1435 0.0 0 CFG=1
M V30 26 C 0.1907 -6.6649 0.0 0 CFG=2
M V30 27 C -0.8959 -5.4423 0.0 0
M V30 28 C 5.75 -5.1583 0.0 0 CFG=2
M V30 29 C 3.775 -6.6583 0.0 0 CFG=2
M V30 30 C 7.1708 -8.3458 0.0 0 CFG=1
M V30 31 C 8.4458 -5.5667 0.0 0 CFG=1
M V30 32 C 2.6041 -8.0375 0.0 0 CFG=2
M V30 33 C 4.5375 -8.8791 0.0 0
M V30 34 C 5.4417 -7.4584 0.0 0 CFG=2
M V30 35 C 6.0792 -9.7458 0.0 0 CFG=1
M V30 36 C 8.6292 -9.0875 0.0 0 CFG=2
M V30 37 C 7.9708 -10.4458 0.0 0
M V30 38 C 7.6208 -6.9042 0.0 0 CFG=1
M V30 39 C 10.05 -6.225 0.0 0 CFG=2
M V30 40 C 9.2042 -7.625 0.0 0
M V30 41 C 4.4646 -0.8867 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 8 7 CFG=1
M V30 2 1 6 8
M V30 3 1 9 4
M V30 4 1 5 2
M V30 5 1 10 4
M V30 6 1 3 2
M V30 7 1 4 11 CFG=1
M V30 8 1 9 11 CFG=1
M V30 9 1 10 11 CFG=1
M V30 10 1 15 17 CFG=1
M V30 11 1 21 16
M V30 12 1 19 20 CFG=1
M V30 13 1 21 20 CFG=1
M V30 14 1 19 21
M V30 15 1 22 17
M V30 16 1 18 15
M V30 17 1 23 17
M V30 18 1 16 15
M V30 19 1 17 24 CFG=1
M V30 20 1 22 24 CFG=1
M V30 21 1 23 24 CFG=1
M V30 22 1 22 23
M V30 23 1 19 16
M V30 24 1 25 18
M V30 25 1 1 15
M V30 26 1 26 18
M V30 27 1 16 20 CFG=1
M V30 28 1 18 27 CFG=1
M V30 29 1 25 27 CFG=1
M V30 30 1 26 27 CFG=1
M V30 31 1 25 26
M V30 32 1 9 10
M V30 33 1 6 3
M V30 34 1 12 5
M V30 35 1 1 2
M V30 36 1 13 5
M V30 37 1 3 7 CFG=1
M V30 38 1 5 14 CFG=1
M V30 39 1 12 14 CFG=1
M V30 40 1 13 14 CFG=1
M V30 41 1 12 13
M V30 42 1 2 4 CFG=1
M V30 43 1 8 3
M V30 44 1 28 30 CFG=1
M V30 45 1 34 29
M V30 46 1 32 33 CFG=1
M V30 47 1 34 33 CFG=1
M V30 48 1 32 34
M V30 49 1 35 30
M V30 50 1 31 28
M V30 51 1 36 30
M V30 52 1 29 28
M V30 53 1 30 37 CFG=1
M V30 54 1 35 37 CFG=1
M V30 55 1 36 37 CFG=1
M V30 56 1 35 36
M V30 57 1 32 29
M V30 58 1 38 31
M V30 59 1 1 28
M V30 60 1 39 31
M V30 61 1 29 33 CFG=1
M V30 62 1 31 40 CFG=1
M V30 63 1 38 40 CFG=1
M V30 64 1 39 40 CFG=1
M V30 65 1 38 39
M V30 66 1 6 7 CFG=1
M V30 67 1 1 41 CFG=1
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STERAC1 ATOMS=(31 1 2 3 4 5 6 8 9 10 12 13 15 16 17 18 19 21 22-
M V30 23 25 26 28 29 30 31 32 34 35 36 38 39)
M V30 END COLLECTION
M V30 END CTAB
M END

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8 9 1 0 0 0
9 10 1 0 0 0
10 11 1 0 0 0
11 12 2 0 0 0
12 13 1 0 0 0
13 1 1 0 0 0
14 13 2 0 0 0
15 12 1 0 0 0
16 10 1 0 0 0
17 16 1 0 0 0
18 16 1 0 0 0
9 16 1 0 0 0
10 19 1 6 0 0
9 20 1 6 0 0
3 21 1 1 0 0
22 21 1 0 0 0
23 22 2 0 0 0
24 22 1 0 0 0
25 2 1 0 0 0
25 26 1 1 0 0
27 26 1 0 0 0
28 27 2 0 0 0
29 27 1 0 0 0
30 29 1 0 0 0
31 30 2 0 0 0
32 31 1 0 0 0
33 32 2 0 0 0
33 34 1 0 0 0
34 35 2 0 0 0
35 30 1 0 0 0
25 36 1 0 0 0
36 37 1 0 0 0
37 1 1 0 0 0
36 38 1 1 0 0
2 39 1 6 0 0
1 40 1 1 0 0
41 40 1 0 0 0
42 41 2 0 0 0
43 41 1 0 0 0
M END

View File

@ -0,0 +1,23 @@
Marvin 02121015302D
9 9 0 0 0 0 999 V2000
-1.8857 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8857 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3147 2.4750 0.0000 Psd 0 0 0 0 0 0 0 0 0 0 0 0
-0.4568 2.4750 0.0000 Pol 0 0 0 0 0 0 0 0 0 0 0 0
-1.8857 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
2 7 1 0 0 0 0
6 8 1 0 0 0 0
4 9 1 0 0 0 0
M END

View File

@ -0,0 +1,174 @@
$RXN
2 1 0
$MOL
Ketcher 04131617372D 1 1.00000 0.00000 0
6 6 0 1 0 999 V2000
0.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 2 0 0 0
3 4 1 0 0 0
4 5 2 0 0 0
5 6 1 0 0 0
6 1 2 0 0 0
M END
$MOL
Ketcher 04131617372D 1 1.00000 0.00000 0
43 42 0 1 0 999 V2000
3.7320 -2.0002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
7.1962 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 1
8.0622 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
8.9282 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
9.7943 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
10.6603 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
11.5264 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
12.3925 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2584 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1245 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9905 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8566 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7226 -2.5001 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
17.5886 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4547 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3207 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1867 -2.5001 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
17.5886 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4547 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4547 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3207 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3207 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1867 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5886 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7226 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8566 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 1 0
14.9905 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1245 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2584 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3925 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5264 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8566 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9905 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9905 3.5001 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
14.1245 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7943 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7943 0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2584 -3.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
5 6 1 0 0 0
7 8 1 0 0 0
8 9 1 0 0 0
9 10 1 0 0 0
10 11 2 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
13 14 1 0 0 0
14 15 1 0 0 0
15 16 1 0 0 0
16 17 1 0 0 0
17 18 1 0 0 0
18 19 1 0 0 0
19 20 1 0 0 0
17 21 1 0 0 0
21 22 1 0 0 0
22 23 1 0 0 0
23 24 1 0 0 0
24 25 1 0 0 0
25 26 1 0 0 0
23 27 1 0 0 0
27 28 1 0 0 0
28 29 1 0 0 0
29 30 1 0 0 0
30 31 1 0 0 0
31 32 1 0 0 0
32 33 1 0 0 0
33 34 1 0 0 0
29 35 1 6 0 0
35 36 1 0 0 0
36 37 1 0 0 0
31 38 1 0 0 0
9 39 1 1 0 0
39 40 1 0 0 0
40 41 1 0 0 0
12 42 1 6 0 0
3 43 1 0 0 0
7 6 1 0 0 0
M CHG 1 27 2
M ISO 1 21 13
M RAD 1 24 1
M RGP 2 20 2 37 1
M RBC 1 33 -2
M SUB 1 18 -2
M UNS 1 4 1
M STY 1 1 DAT
M SLB 1 1 1
M SAL 1 1 9
M SDT 1 Purity
M SDD 1 -1.9546 -2.1107 DR ALL 1 0
M SED 1 Purity = 50%
M END
$MOL
Ketcher 04131617372D 1 1.00000 0.00000 0
19 18 0 1 0 999 V2000
26.1867 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0527 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
27.9187 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
28.7847 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
29.6509 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
30.5169 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
31.3829 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
32.2489 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
33.1150 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9811 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8471 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7131 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5792 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3112 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1772 -0.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0
31.3829 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8471 0.7500 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0
36.5792 0.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 2 3 0 0
3 4 1 0 2 0
4 5 8 0 0 0
5 6 1 0 1 0
6 7 4 0 0 0
7 8 1 0 0 -1
8 9 5 0 0 0
9 10 1 0 0 4
10 11 6 0 0 0
11 12 1 0 0 8
12 13 7 0 0 0
13 14 1 0 0 0
14 15 1 0 0 0
15 16 1 0 0 0
7 17 1 0 0 0
11 18 1 0 0 0
13 19 1 0 0 0
A 17
CYC
M ALS 16 4 T C Si Ge As
M ALS 19 4 F B C N P
M END

View File

@ -0,0 +1,140 @@
$MDL REV 1
$MOL
$HDR
$END HDR
$CTAB
14 14 0 0 0 999 V2000
-3.4608 -4.5124 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 -4.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 -4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8628 -4.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 -4.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -4.0124 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
-0.8628 -3.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -2.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 -1.4735 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0538 -2.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 -3.0465 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
5 6 1 0 0 0
6 7 1 0 0 0
7 8 1 0 0 0
4 9 1 0 0 0
9 10 1 0 0 0
10 11 1 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
13 9 1 0 0 0
2 14 1 0 0 0
M RGP 4 1 2 8 1 11 3 14 1
M LOG 1 1 0 0 1
M LOG 1 2 3 0 >0
M LOG 1 3 0 1 >0
M END
$END CTAB
$RGP
1
$CTAB
3 2 0 0 0 999 V2000
-3.6375 -10.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 -11.1466 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -9.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
1 3 2 0 0 0
M APO 1 1 1
M END
$END CTAB
$CTAB
6 5 0 0 0 999 V2000
-0.5966 -10.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2694 -10.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 -9.9800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 -11.6983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 -11.1766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 -9.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 1 0 0 0
2 4 1 0 0 0
2 5 1 0 0 0
1 6 2 0 0 0
M APO 1 1 1
M END
$END CTAB
$END RGP
$RGP
2
$CTAB
4 3 0 0 0 999 V2000
7.4705 -10.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3365 -9.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6045 -9.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4705 -11.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
1 3 1 0 0 0
1 4 1 0 0 0
M APO 1 4 3
M END
$END CTAB
$CTAB
1 0 0 0 0 999 V2000
10.4785 -10.5179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
M APO 1 1 3
M END
$END CTAB
$END RGP
$RGP
3
$CTAB
6 6 0 0 0 999 V2000
8.0535 -13.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9195 -14.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9195 -15.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0535 -15.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1875 -15.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1875 -14.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 2 0 0 0
3 4 1 0 0 0
4 5 2 0 0 0
5 6 1 0 0 0
6 1 2 0 0 0
M APO 1 1 1
M END
$END CTAB
$CTAB
5 5 0 0 0 999 V2000
11.5535 -14.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3625 -14.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0535 -15.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0535 -15.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7445 -14.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 2 0 0 0
3 4 1 0 0 0
4 5 2 0 0 0
5 1 1 0 0 0
M APO 1 1 1
M END
$END CTAB
$CTAB
3 3 0 0 0 999 V2000
14.1285 -15.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1285 -15.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6285 -14.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 1 0 0 0
1 3 1 0 0 0
M APO 1 3 1
M END
$END CTAB
$END RGP
$END MOL

View File

@ -0,0 +1,223 @@
Ketcher 04131611202D 1 1.00000 0.00000 0
73 65 0 0 0 999 V2000
-0.7649 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7146 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9335 -5.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0376 -5.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 -5.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 -5.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 -5.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 -5.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4418 -5.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 -8.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 -9.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 -8.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 -9.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 -8.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 -9.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 -8.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 -12.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -12.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -12.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 -12.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -12.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -12.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -12.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9479 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0520 -2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1561 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2602 -2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3642 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4683 -2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5724 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8646 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9986 -5.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1325 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2665 -5.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4004 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5343 -5.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6683 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9896 -7.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1236 -7.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2575 -7.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3915 -7.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5254 -7.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6593 -7.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7933 -7.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8164 -13.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6825 -14.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5485 -13.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4145 -14.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2805 -13.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1466 -14.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0126 -13.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8786 -14.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7446 -13.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6107 -14.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4767 -13.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3427 -14.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2087 -13.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0748 -14.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9408 -13.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8068 -14.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5485 -12.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1466 -15.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
73 6 1 0 0 0
6 7 1 0 0 0
9 8 1 0 0 0
10 9 1 0 0 0
11 10 1 0 0 0
12 11 1 0 0 0
13 12 1 0 0 0
14 13 1 0 0 0
16 15 1 0 0 0
17 16 1 0 0 0
18 17 1 0 0 0
19 18 1 0 0 0
20 19 1 0 0 0
21 20 1 0 0 0
23 22 1 0 0 0
24 23 1 0 0 0
25 24 1 0 0 0
26 25 1 0 0 0
27 26 1 0 0 0
28 27 1 0 0 0
30 29 1 0 0 0
31 30 1 0 0 0
32 31 1 0 0 0
33 32 1 0 0 0
34 33 1 0 0 0
35 34 1 0 0 0
3 2 1 0 0 0
37 36 1 0 0 0
38 37 1 0 0 0
39 38 1 0 0 0
40 39 1 0 0 0
41 40 1 0 0 0
42 41 1 0 0 0
44 43 1 0 0 0
45 44 1 0 0 0
46 45 1 0 0 0
47 46 1 0 0 0
48 47 1 0 0 0
49 48 1 0 0 0
50 51 1 0 0 0
51 52 1 0 0 0
52 53 1 0 0 0
53 54 1 0 0 0
54 55 1 0 0 0
55 56 1 0 0 0
56 57 1 0 0 0
57 58 2 0 0 0
58 59 1 0 0 0
59 60 1 0 0 0
60 61 1 0 0 0
61 62 1 0 0 0
62 63 1 0 0 0
63 64 1 0 0 0
64 65 1 0 0 0
52 66 1 1 0 0
55 67 1 1 0 0
68 69 1 0 0 0
69 70 1 0 0 0
5 68 1 0 0 0
71 72 1 0 0 0
72 73 1 0 0 0
70 71 1 0 0 0
M STY 1 1 MUL
M SLB 1 1 1
M SAL 1 9 3 4 5 68 69 70 71 72 73
M SPA 1 3 3 4 5
M SBL 1 2 4 30
M SMT 1 3
M SDI 1 4 3.2666 -1.2559 3.2666 -2.7559
M SDI 1 4 0.5790 -2.7559 0.5790 -1.2559
M STY 1 2 GEN
M SLB 1 2 2
M SAL 2 3 11 12 10
M SDI 2 4 3.5897 -4.6315 3.5897 -6.1315
M SDI 2 4 0.9020 -6.1315 0.9020 -4.6315
M STY 1 3 SRU
M SLB 1 3 3
M SCN 1 3 HT
M SMT 3 n
M SAL 3 3 18 19 17
M SBL 3 2 13 16
M SDI 3 4 3.6679 -8.3070 3.6679 -9.8070
M SDI 3 4 0.9802 -9.8070 0.9802 -8.3070
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 3 26 25 24
M SBL 4 2 19 22
M SMT 4 fgf
M STY 1 5 DAT
M SLB 1 5 5
M SAL 5 3 33 32 31
M SDT 5 fgfh
M SDD 5 0.0000 0.0000 DR ALL 1 6
M SED 5 absolute
M STY 1 6 DAT
M SLB 1 6 6
M SAL 6 3 40 39 38
M SDT 6 fgfh
M SDD 6 0.0000 0.0000 DR ALL 1 6
M SED 6 relative
M STY 1 7 DAT
M SLB 1 7 7
M SAL 7 3 47 46 45
M SDT 7 fgfh
M SDD 7 0.0000 -0.0000 DR ALL 1 6
M SED 7 attached
M STY 1 8 DAT
M SLB 1 8 8
M SAL 8 15 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
M SAL 8 3 65 66 67
M SDT 8 MDLBG_FRAGMENT_STEREO F
M SDD 8 6.5461 -2.8188 DR ALL 1 1
M SED 8 abs
M STY 1 9 DAT
M SLB 1 9 9
M SPL 1 9 8
M SAL 9 15 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
M SAL 9 3 65 66 67
M SDT 9 MDLBG_FRAGMENT_COEFFICIENT F
M SDD 9 10.1211 -2.9188 DR ALL 1 1
M SED 9 3
M STY 1 10 DAT
M SLB 1 10 10
M SPL 1 10 9
M SAL 10 1 52
M SDT 10 MDLBG_STEREO_KEY F
M SDD 10 2.3500 -0.6750 DR ALL 1 1
M SED 10 RS
M STY 1 11 DAT
M SLB 1 11 11
M SPL 1 11 9
M SAL 11 2 55 67
M SDT 11 MDLBG_STEREO_KEY F
M SDD 11 2.7411 -1.2437 DR ALL 1 1
M SED 11 endo
M STY 1 12 DAT
M SLB 1 12 12
M SPL 1 12 9
M SAL 12 2 57 58
M SDT 12 MDLBG_STEREO_KEY F
M SDD 12 2.7830 -0.9250 DR ALL 1 1
M SED 12 trans
M END