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dded46bf0d
Code/ForceField/MMFF/testMMFFForceField.h - re-prepared the SDF files from their MOL2 counterparts present in the original MMFF validation suites. For this purpose a C++ program was written which only uses information in MOL2 files and in .fc files provided by Halgren. The C++ program does not depend on RDKit. - re-prepared the SMILES files from their SDF counterparts using a Python script which calls MolToSmiles() - found an issue which affects 2 files in the test suite, namely ERULE_05 and PO02A (only the hypervalent notation). The issue is connected with removal of hydrogens bonded to phosphorous and appears to be fixed by the modifications in Code/GraphMol/AddHs.cpp and Code/GraphMol/SmilesParse/SmilesWrite.cpp. This issue is independent of the changes ini the SDF files; indeed, it has always been present, and had been previously addressed by manual correction of the two SMILES strings
15748 lines
650 KiB
Plaintext
15748 lines
650 KiB
Plaintext
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$$$$
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BEWKUJ04
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RDKit 3D
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BEWKUJ04
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$$$$
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BIPDEJ02
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BIPDEJ02
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$$$$
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-7.8818 -2.6398 17.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3755 -4.1670 18.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8774 -6.4167 17.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2628 -2.2118 15.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7141 -1.3514 13.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8911 -7.1277 15.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13 12 1 0 0 0 0
|
|
13 10 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 11 1 0 0 0 0
|
|
14 7 1 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 15 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
BODKOU
|
|
RDKit 3D
|
|
BODKOU
|
|
37 37 0 0 0 0 0 0 0 0999 V2000
|
|
-8.1832 -3.5367 10.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2502 -2.0956 10.3107 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4730 -2.7578 11.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4477 -1.6556 12.2767 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.4609 -3.0644 12.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7406 -4.2536 12.3385 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7453 -4.0272 11.4313 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.6370 -3.0925 14.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8394 -3.8913 11.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7068 -4.3448 9.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3071 -3.2612 9.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.1588 -2.1960 14.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.2363 -3.9594 14.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6777 -3.1573 14.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.4304 -2.9965 12.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3848 -4.9853 12.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.0806 -5.4278 16.0292 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.8444 -5.2411 15.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.6519 -4.3179 14.2147 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.3529 -4.1482 14.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7928 -5.7306 16.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2141 -5.2456 13.7440 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3714 -4.3215 14.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3244 -3.1528 13.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4227 -4.8627 15.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8532 -5.4127 16.4717 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2524 -5.3888 16.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2873 -6.1816 14.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8919 -4.9384 13.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2704 -6.9194 17.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1943 -5.2552 18.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7066 -5.8703 17.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.9436 -6.2630 17.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8414 -5.5720 16.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6166 -5.8879 17.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9743 -4.8001 15.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7965 -3.5806 13.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
22 29 1 0 0 0 0
|
|
22 28 1 0 0 0 0
|
|
22 23 1 0 0 0 0
|
|
23 25 1 0 0 0 0
|
|
23 24 2 0 0 0 0
|
|
25 36 1 0 0 0 0
|
|
25 26 2 0 0 0 0
|
|
26 27 1 0 0 0 0
|
|
27 35 1 0 0 0 0
|
|
35 32 1 0 0 0 0
|
|
35 31 1 0 0 0 0
|
|
35 30 1 0 0 0 0
|
|
36 20 2 0 0 0 0
|
|
36 17 1 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
18 21 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
20 37 1 0 0 0 0
|
|
21 34 1 0 0 0 0
|
|
21 33 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
BUYTIY10
|
|
RDKit 3D
|
|
BUYTIY10
|
|
31 33 0 0 0 0 0 0 0 0999 V2000
|
|
-7.8119 -3.8106 17.8418 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5050 -5.1571 17.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3729 -5.7738 16.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6128 -4.7726 15.8546 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6602 -4.5817 14.5017 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9606 -3.2315 14.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0706 -2.6175 15.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8533 -3.6153 16.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3702 -1.2564 15.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6213 -0.1313 15.9133 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7294 -5.6840 13.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1414 -6.2953 13.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1011 -7.7195 13.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7149 -5.6242 12.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7390 -6.4116 11.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4822 -5.4959 11.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5942 -4.3876 10.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8941 -3.1293 10.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3669 -5.2472 12.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3902 -5.6089 18.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1292 -6.7846 16.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0834 -2.8035 13.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9974 -6.4501 13.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7612 -6.1358 14.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8363 -8.1454 14.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1290 -4.6459 12.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5049 -7.3419 11.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2814 -6.4401 10.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3856 -4.6179 9.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6436 -4.2772 9.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9223 -2.4736 10.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 8 2 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 21 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
9 10 3 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 19 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
18 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
BUYTOE10
|
|
RDKit 3D
|
|
BUYTOE10
|
|
31 33 0 0 0 0 0 0 0 0999 V2000
|
|
-9.5576 -3.9542 13.4922 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5834 -4.5455 12.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5202 -4.1040 11.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4536 -3.2221 11.4054 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8569 -2.4474 10.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8681 -1.8594 11.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8237 -2.2521 12.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8622 -3.1295 12.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9058 -1.8433 13.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1423 -1.5296 14.3590 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2996 -4.0573 14.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0134 -2.9423 15.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2810 -1.7226 15.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1806 -3.5995 17.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9236 -3.5009 17.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4818 -5.0452 16.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9721 -5.3038 16.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.1706 -6.6747 16.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7969 -5.3110 15.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2752 -5.2421 13.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1275 -4.3292 10.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2142 -1.1674 10.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2187 -4.0400 15.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9922 -2.7193 15.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5710 -1.8871 16.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9399 -3.1210 17.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0219 -3.9422 18.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0858 -5.7557 17.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3655 -4.7059 15.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5553 -5.0886 17.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4740 -6.9010 15.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 21 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
9 10 3 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 19 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
BUYXEY10
|
|
RDKit 3D
|
|
BUYXEY10
|
|
38 37 0 0 0 0 0 0 0 0999 V2000
|
|
-9.7286 -5.3749 18.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5493 -5.4824 18.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0223 -5.1652 17.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8368 -4.6963 16.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2294 -5.2840 14.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0354 -5.5637 14.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8545 -3.1654 16.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6158 -2.5017 17.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6855 -0.6877 17.0937 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9584 -0.5726 15.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1193 -5.4243 13.9375 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6913 -5.8229 12.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7325 -6.7445 11.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9706 -8.0073 12.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3043 -7.1575 10.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5220 -4.5156 11.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4801 -4.5303 10.9612 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2454 -3.5324 11.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3123 -2.8914 15.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6886 -6.2105 11.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7833 -5.8515 19.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4786 -3.6370 10.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6935 -8.6683 12.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3740 -7.7616 13.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0373 -5.3355 17.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8569 -5.0829 16.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7162 -6.3188 12.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0558 -5.0487 14.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8232 -2.7885 16.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1070 -2.6890 18.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6045 -1.0012 14.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2466 -6.2927 9.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6339 -2.8951 17.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0410 -8.5690 12.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1947 0.4809 15.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8709 -1.0825 16.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0274 -7.8544 10.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3254 -7.6488 10.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 25 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
4 26 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
7 29 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 30 1 0 0 0 0
|
|
8 33 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 31 1 0 0 0 0
|
|
10 35 1 0 0 0 0
|
|
10 36 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 28 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
14 34 1 0 0 0 0
|
|
15 32 1 0 0 0 0
|
|
15 37 1 0 0 0 0
|
|
15 38 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 18 2 0 0 0 0
|
|
17 22 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
BYITOT02
|
|
RDKit 3D
|
|
BYITOT02
|
|
28 29 0 0 0 0 0 0 0 0999 V2000
|
|
-10.7802 -6.6007 15.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8597 -4.9400 15.5673 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1770 -4.7626 13.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4122 -5.7800 12.9957 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7551 -7.1575 13.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5456 -7.2447 14.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4942 -3.7108 13.5661 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3196 -2.6898 14.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1842 -1.8595 14.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9707 -2.5824 15.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7568 -1.6054 16.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5088 -1.4874 16.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4693 -2.3431 16.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6736 -3.3168 15.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9208 -3.4380 14.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9910 -5.5919 11.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8177 -7.7164 13.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.3354 -7.6345 12.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6748 -8.2929 14.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5458 -6.8020 14.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5631 -0.9342 16.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3494 -0.7281 17.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.4978 -2.2502 16.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.8611 -3.9815 15.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0617 -4.1988 13.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9011 -5.6621 11.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4279 -6.3487 10.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3126 -4.6157 11.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
16 26 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CALXES20
|
|
RDKit 3D
|
|
CALXES20
|
|
27 26 0 0 0 0 0 0 0 0999 V2000
|
|
-11.0301 -5.7778 13.6573 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-11.4181 -4.4263 14.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.1776 -4.5559 15.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2196 -3.4601 14.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1513 -2.4451 13.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2557 -3.7975 15.1535 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9953 -3.0640 15.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9074 -4.1344 15.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4894 -4.6901 16.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6676 -4.5871 13.9443 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7763 -6.0297 13.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2600 -6.4126 13.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9180 -6.6602 14.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8445 -6.1999 12.4741 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-10.3866 -6.2571 14.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7661 -6.4369 13.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3569 -5.7559 12.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.4769 -3.5698 15.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5704 -5.0299 16.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.0842 -5.1564 15.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.0832 -4.0328 13.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2651 -4.7238 15.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9774 -2.5666 16.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8665 -2.3323 14.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9510 -4.0019 13.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3074 -6.5857 14.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2530 -6.2500 12.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
3 18 1 0 0 0 0
|
|
3 19 1 0 0 0 0
|
|
3 20 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 26 1 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M CHG 1 14 -1
|
|
M END
|
|
$$$$
|
|
CEFMEN
|
|
RDKit 3D
|
|
CEFMEN
|
|
50 53 0 0 0 0 0 0 0 0999 V2000
|
|
2.6953 9.2428 7.3249 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3237 10.2615 14.7206 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6005 6.9648 3.3861 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7044 7.2131 6.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5381 5.6730 4.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2428 7.5926 3.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7379 8.8625 10.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8064 11.6795 8.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3857 7.3738 6.5985 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2248 8.9943 9.2207 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3230 11.8384 10.2033 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3359 11.9605 12.8037 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3187 12.7358 14.7623 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0279 4.3286 3.7251 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5276 3.1608 4.0926 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7995 3.4456 4.3417 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0555 4.7817 4.1412 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8575 8.5464 5.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7809 7.7991 4.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9923 7.3215 5.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5282 7.6806 7.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8199 7.7137 8.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5564 7.3503 7.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9742 6.7465 4.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6283 9.4538 10.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2109 10.7580 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8408 12.9421 8.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7045 10.8162 12.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6202 9.7890 13.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6978 11.7926 14.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2661 7.6963 3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9168 5.3119 3.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4179 4.3999 3.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3968 9.3940 5.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0564 7.8853 6.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9576 7.1247 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8515 6.8586 7.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8746 6.8928 9.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8851 9.6198 8.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8714 13.3030 8.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1840 8.8060 13.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5205 13.6300 14.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5911 12.5972 15.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9115 7.1131 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2110 8.7049 3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4386 12.8177 7.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2232 13.6663 8.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9223 5.0712 4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5027 4.7731 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8640 3.4037 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 18 1 0 0 0 0
|
|
1 21 1 0 0 0 0
|
|
2 29 1 0 0 0 0
|
|
2 30 1 0 0 0 0
|
|
3 31 1 0 0 0 0
|
|
3 32 1 0 0 0 0
|
|
4 23 2 0 0 0 0
|
|
5 24 2 0 0 0 0
|
|
6 24 1 0 0 0 0
|
|
6 36 1 0 0 0 0
|
|
7 25 2 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
8 27 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
10 39 1 0 0 0 0
|
|
11 26 2 0 0 0 0
|
|
12 28 1 0 0 0 0
|
|
12 30 2 0 0 0 0
|
|
13 30 1 0 0 0 0
|
|
13 42 1 0 0 0 0
|
|
13 43 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 32 1 0 0 0 0
|
|
14 33 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 32 2 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 34 1 0 0 0 0
|
|
18 35 1 0 0 0 0
|
|
19 20 2 0 0 0 0
|
|
19 31 1 0 0 0 0
|
|
20 24 1 0 0 0 0
|
|
21 22 1 0 0 0 0
|
|
21 37 1 0 0 0 0
|
|
22 23 1 0 0 0 0
|
|
22 38 1 0 0 0 0
|
|
25 26 1 0 0 0 0
|
|
26 28 1 0 0 0 0
|
|
27 40 1 0 0 0 0
|
|
27 46 1 0 0 0 0
|
|
27 47 1 0 0 0 0
|
|
28 29 2 0 0 0 0
|
|
29 41 1 0 0 0 0
|
|
31 44 1 0 0 0 0
|
|
31 45 1 0 0 0 0
|
|
33 48 1 0 0 0 0
|
|
33 49 1 0 0 0 0
|
|
33 50 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CEWVIJ10
|
|
RDKit 3D
|
|
CEWVIJ10
|
|
30 31 0 0 0 0 0 0 0 0999 V2000
|
|
-10.1161 -2.8136 15.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9427 -2.0567 12.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5412 -2.4068 13.8452 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4518 -4.6013 14.1855 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1805 -4.9383 11.5622 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5554 -6.2980 12.6656 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4168 -3.2535 14.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6454 -5.0309 13.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8160 -4.1789 12.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7033 -2.7989 12.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6610 -6.2148 11.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5211 -1.0154 14.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3311 -5.5364 14.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5916 -6.4232 15.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5431 -7.4899 16.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0096 -5.6070 17.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4900 -4.6149 10.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3242 -7.0316 11.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2273 -0.9571 15.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5303 -0.6016 14.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8307 -0.4136 13.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1313 -4.9818 15.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8225 -6.1601 14.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7619 -6.9381 15.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9354 -8.1121 15.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.3929 -7.0361 16.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0260 -8.1496 17.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2518 -4.9018 16.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5266 -6.2625 17.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7894 -5.0390 17.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 2 0 0 0 0
|
|
2 10 2 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CILDOQ
|
|
RDKit 3D
|
|
CILDOQ
|
|
23 22 0 0 0 0 0 0 0 0999 V2000
|
|
-2.2568 7.2027 5.3458 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3000 2.7302 4.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5057 3.3634 2.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3643 6.7038 -0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3114 7.9704 0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1225 5.8558 4.5503 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7035 4.7679 4.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5672 4.7377 5.9650 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2724 5.8699 5.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7490 4.8078 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6311 3.5544 3.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1688 5.9188 2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4901 5.7515 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7845 6.9182 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0887 6.7045 4.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9555 3.9403 5.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4034 4.6757 6.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5381 3.1166 5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9375 6.8896 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2587 5.9039 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4035 5.6785 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8479 4.8354 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6037 7.5221 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 2 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
2 18 1 0 0 0 0
|
|
3 11 2 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
4 23 1 0 0 0 0
|
|
5 14 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
7 10 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CIMRUL10
|
|
RDKit 3D
|
|
CIMRUL10
|
|
29 30 0 0 0 0 0 0 0 0999 V2000
|
|
-13.3812 -3.3016 15.6772 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7183 -6.1476 12.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7566 -2.8770 12.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2350 -2.2538 14.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8814 -5.0392 14.5372 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1726 -4.4243 14.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.2621 -4.5836 15.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3838 -5.3190 14.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2426 -5.8505 13.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8900 -6.3388 14.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9711 -6.6150 12.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6903 -7.0727 13.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.3260 -7.2656 14.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2422 -7.0093 15.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5252 -6.5500 15.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1019 -3.1148 13.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1400 -0.9889 13.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.2304 -6.3915 14.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.1201 -4.9918 13.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.0463 -5.1592 16.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3744 -4.6900 15.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2514 -6.4721 11.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.9798 -7.2827 12.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3290 -7.6265 14.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9581 -7.1787 16.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2299 -6.3931 16.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1100 -0.4818 13.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4277 -0.3731 14.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7668 -1.1114 12.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 9 2 0 0 0 0
|
|
3 16 2 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
4 17 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
17 28 1 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CIPVOM
|
|
RDKit 3D
|
|
CIPVOM
|
|
26 27 0 0 0 0 0 0 0 0999 V2000
|
|
-8.9585 -5.1336 13.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5731 -6.3011 14.3496 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7744 -6.1648 15.4796 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6409 -4.8644 15.7230 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0061 -4.1181 16.6119 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3782 -2.8753 16.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2589 -2.8878 15.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3844 -4.2258 14.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8887 -7.2044 15.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8808 -1.6914 16.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6827 -0.6076 14.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8638 -1.7724 14.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6468 -2.1573 13.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2664 -1.0783 12.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0965 -1.6663 11.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9920 -7.1856 15.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3901 -8.1707 15.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6129 -7.0574 16.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3122 -1.0321 16.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7185 -1.1263 17.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2246 -1.9855 17.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9126 -0.5119 13.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4968 -0.4178 12.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8574 -2.3461 11.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5920 -0.8776 10.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4675 -2.2536 10.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CITNOI10
|
|
RDKit 3D
|
|
CITNOI10
|
|
28 28 0 0 0 0 0 0 0 0999 V2000
|
|
-8.2858 -2.1652 13.2415 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7911 -1.8705 13.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9548 -5.0294 15.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5471 -5.0816 13.6046 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7473 -1.4364 15.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5360 -0.8581 14.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6701 -2.6948 13.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3941 -4.2006 13.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2483 -5.4390 14.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4353 -6.3141 14.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5203 -7.2249 13.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6567 -8.0250 13.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7042 -7.9239 14.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6171 -7.0299 15.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4833 -6.2294 15.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9119 -5.3013 12.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6032 -2.1194 15.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8628 -1.9739 16.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9485 -0.6284 16.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6922 -0.1611 14.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4256 -0.2912 14.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8283 -4.4536 14.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7695 -4.4060 12.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7042 -7.3461 12.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7224 -8.7354 12.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5865 -8.5497 14.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.4294 -6.9578 16.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4188 -5.5367 16.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
3 9 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CITPEA10
|
|
RDKit 3D
|
|
CITPEA10
|
|
31 31 0 0 0 0 0 0 0 0999 V2000
|
|
-10.2512 -4.4848 12.0531 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8691 -7.1021 11.3648 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9114 -5.4878 14.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1792 -5.1873 14.8391 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7655 -3.2540 11.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9673 -3.6694 11.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4500 -6.0048 12.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4567 -6.3558 14.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7946 -6.9761 14.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8935 -4.8286 15.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7340 -3.5838 15.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6377 -2.5163 15.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4368 -1.3681 16.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3340 -1.2785 17.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4231 -2.3311 17.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6191 -3.4794 16.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9610 -4.6161 15.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0544 -2.5922 12.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2361 -4.1181 12.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0546 -2.7063 11.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6611 -4.3049 10.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4217 -2.7740 10.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6689 -7.0953 14.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0158 -7.8657 13.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6229 -6.2714 14.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7813 -7.2710 15.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4838 -2.5431 15.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1352 -0.5374 16.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1782 -0.3827 18.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5577 -2.2577 18.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9011 -4.2954 16.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
3 10 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 17 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
9 26 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
16 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CIVCEP02
|
|
RDKit 3D
|
|
CIVCEP02
|
|
36 39 0 0 0 0 0 0 0 0999 V2000
|
|
-9.7086 -3.4361 11.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1527 -4.6499 13.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8278 -5.2668 12.8172 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6565 -4.1676 12.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9181 -5.4952 11.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5490 -4.9075 11.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3183 -3.5035 12.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8102 -6.5740 11.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3395 -5.0837 10.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8153 -5.3297 11.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4211 -2.9850 12.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1600 -2.8507 12.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4416 -3.9477 13.8839 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8128 -6.1676 13.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4859 -4.7995 14.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2713 -2.7489 13.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1272 -7.1933 13.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6275 -5.8769 14.9316 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2713 -4.6183 15.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5607 -1.5327 14.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6224 -2.5308 12.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.1670 -2.9201 14.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5848 -6.7560 16.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1279 -1.5489 14.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7231 -1.5433 15.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0700 -0.6138 14.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6283 -6.3012 17.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5871 -6.8218 16.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3118 -7.7731 15.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6489 -0.6288 16.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6461 -2.4451 16.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2677 -4.9134 17.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2173 -5.8500 16.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8219 -6.7748 18.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4628 -5.9990 17.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8339 -5.8847 15.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
14 17 2 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
15 18 1 0 0 0 0
|
|
15 19 2 0 0 0 0
|
|
16 20 1 0 0 0 0
|
|
16 21 1 0 0 0 0
|
|
16 22 1 0 0 0 0
|
|
18 23 1 0 0 0 0
|
|
20 24 1 0 0 0 0
|
|
20 25 1 0 0 0 0
|
|
20 26 1 0 0 0 0
|
|
23 27 1 0 0 0 0
|
|
23 28 1 0 0 0 0
|
|
23 29 1 0 0 0 0
|
|
24 25 1 0 0 0 0
|
|
25 30 1 0 0 0 0
|
|
25 31 1 0 0 0 0
|
|
27 32 1 0 0 0 0
|
|
27 33 1 0 0 0 0
|
|
27 34 1 0 0 0 0
|
|
32 33 1 0 0 0 0
|
|
33 35 1 0 0 0 0
|
|
33 36 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CIZFIA
|
|
RDKit 3D
|
|
CIZFIA
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
-8.3913 -1.7573 15.1060 S 0 2 0 0 0 0 0 0 0 0 0 0
|
|
-9.9713 -5.1942 15.8534 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8988 -1.6149 15.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4717 -3.1124 16.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7781 -3.3911 14.9490 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7831 -1.3207 13.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2205 -2.3304 12.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8621 -3.5886 12.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0150 -4.2423 14.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7642 -3.8440 15.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0271 -6.0991 15.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6714 -5.6043 13.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2865 -1.1438 13.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6758 -7.4751 15.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2870 -0.3581 13.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0636 -1.9758 11.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4147 -4.2028 11.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0188 -4.3727 14.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1448 -6.1477 15.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9965 -6.3011 13.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5823 -5.5130 13.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8326 -2.0772 13.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5237 -0.8084 12.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6770 -0.3949 13.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9993 -8.2184 14.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9547 -7.8016 16.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5994 -7.4540 14.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
4 10 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
M CHG 1 1 2
|
|
M END
|
|
$$$$
|
|
CIZYEP
|
|
RDKit 3D
|
|
CIZYEP
|
|
29 29 0 0 0 0 0 0 0 0999 V2000
|
|
-7.4177 -1.6244 13.0475 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2543 -2.4806 12.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4956 -3.2705 13.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1733 -3.0405 13.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2670 -4.3284 14.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4916 -4.2517 15.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2352 -5.2366 16.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7676 -6.3025 15.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5605 -6.3846 14.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8171 -5.4010 13.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4106 -2.5015 11.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3523 -5.2852 14.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3574 -3.2239 15.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3705 -3.8229 14.7032 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8907 -1.8791 11.8974 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0829 -3.4242 16.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4019 -5.1688 17.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3504 -7.0666 16.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9839 -7.2118 13.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6716 -5.4802 12.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0415 -3.1177 11.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8828 -1.7732 11.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6703 -3.1367 12.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7902 -5.6801 13.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3210 -5.6546 14.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8887 -5.6954 15.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6812 -2.2464 15.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1764 -3.8557 16.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4109 -3.1068 15.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 15 3 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
12 26 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CIZZUG
|
|
RDKit 3D
|
|
CIZZUG
|
|
20 21 0 0 0 0 0 0 0 0999 V2000
|
|
-10.0651 -4.0487 14.8962 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4510 -4.1160 14.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5248 -4.1757 15.2666 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1223 -4.1728 16.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4934 -4.1078 16.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3715 -4.0884 17.6151 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-11.5894 -4.0230 17.4106 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-9.8326 -4.1391 18.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1465 -4.1017 12.9852 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0669 -4.0716 11.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3472 -4.0585 10.7460 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9340 -4.0165 10.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7920 -4.1605 12.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2854 -4.0572 11.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5011 -4.2195 17.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8238 -4.0231 9.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4474 -4.8264 10.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5537 -3.0551 10.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3527 -5.1279 12.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1867 -3.3553 12.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 14 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
M CHG 1 6 1
|
|
M CHG 1 7 -1
|
|
M END
|
|
$$$$
|
|
COBKIN01
|
|
RDKit 3D
|
|
COBKIN01
|
|
25 25 0 0 0 0 0 0 0 0999 V2000
|
|
-10.2564 -4.5917 13.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4229 -7.3026 14.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4649 -3.8438 14.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5786 -4.9354 16.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4740 -5.7781 13.5496 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9813 -6.6683 12.6836 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3792 -5.9767 14.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6857 -6.7512 14.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1834 -6.7010 14.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1581 -4.8844 15.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2312 -2.7305 15.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4101 -1.7765 15.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5437 -3.9018 12.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6443 -6.2025 12.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1851 -7.1519 12.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3994 -6.5118 15.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6752 -7.7927 14.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6169 -3.5864 12.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1332 -4.5340 11.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1287 -3.0108 12.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0221 -3.0608 16.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3320 -2.2223 15.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6048 -1.4572 14.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2187 -0.8922 16.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3230 -2.2615 16.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
2 9 2 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 10 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
COJFIQ
|
|
RDKit 3D
|
|
COJFIQ
|
|
23 24 0 0 0 0 0 0 0 0999 V2000
|
|
-9.0298 -5.6890 14.1612 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-7.8504 -6.2194 14.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7997 -5.5267 15.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0784 -4.1929 15.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2752 -3.5858 14.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3424 -4.3715 14.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5850 -3.9408 13.7999 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0785 -2.2329 14.9964 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-6.8429 -2.0255 15.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2427 -3.2159 15.5338 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7083 -4.8583 13.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8633 -2.5215 13.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7299 -6.3286 13.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7534 -1.4792 14.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4190 -1.0713 15.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2934 -3.3812 15.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8212 -5.5280 14.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.6579 -4.3257 13.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5456 -5.4587 12.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0694 -2.0536 12.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7959 -2.3716 13.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9589 -2.0000 14.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7351 -7.2967 14.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 23 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 16 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M CHG 1 8 1
|
|
M END
|
|
$$$$
|
|
COKROJ
|
|
RDKit 3D
|
|
COKROJ
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
-11.7676 -6.9755 14.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0750 -7.5697 10.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5252 -8.9354 11.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2382 -8.4843 11.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8138 -3.7522 15.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1081 -1.8506 13.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8955 0.0774 14.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5875 -1.8308 15.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6133 0.3599 12.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1394 1.1460 13.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7446 -6.6205 12.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6825 -5.7953 14.0236 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8843 -5.8590 14.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7425 -6.7238 13.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9810 -7.1759 12.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2179 -8.0891 11.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2754 -5.1870 15.7433 N 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-8.7417 -2.9015 15.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4774 -2.9048 14.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0871 -1.8241 14.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9390 -0.7303 13.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2079 -0.7488 14.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6102 -1.8257 15.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5585 0.3232 13.1022 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9068 -3.5412 17.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9934 -4.8907 16.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2587 -4.2740 16.5624 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 14 1 0 0 0 0
|
|
2 16 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
10 24 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
18 27 1 0 0 0 0
|
|
18 23 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
20 21 2 0 0 0 0
|
|
21 24 1 0 0 0 0
|
|
21 22 1 0 0 0 0
|
|
22 23 2 0 0 0 0
|
|
25 27 2 0 0 0 0
|
|
26 27 2 0 0 0 0
|
|
M CHG 1 17 -1
|
|
M END
|
|
$$$$
|
|
CONBAI
|
|
RDKit 3D
|
|
CONBAI
|
|
36 38 0 0 0 0 0 0 0 0999 V2000
|
|
-9.1411 -5.5433 13.4969 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3289 -5.0926 12.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2892 -5.8905 14.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4039 -5.6862 13.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1101 -6.4635 15.4560 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.3002 -6.9141 16.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9053 -6.5922 16.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8753 -7.1287 17.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6371 -6.0411 15.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5973 -6.8762 15.7678 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7574 -5.7490 13.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1906 -3.2589 13.5065 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3954 -2.9621 12.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1144 -2.3112 13.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2946 -1.2758 13.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8158 -2.5922 15.0945 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9085 -1.6987 15.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5236 -3.6005 16.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2046 -3.7439 17.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3230 -4.5222 15.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3312 -4.2533 16.5874 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8728 -4.4996 14.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7773 -4.0951 12.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0061 -5.7761 11.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3747 -5.0698 11.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1380 -7.9273 16.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.1910 -6.9204 15.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4720 -6.2476 17.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2589 -6.5040 13.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5270 -2.3727 12.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9762 -2.3901 11.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0625 -3.8940 11.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2427 -1.0982 14.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5662 -1.0319 16.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7605 -2.2769 15.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8003 -4.7293 14.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
2 23 1 0 0 0 0
|
|
2 24 1 0 0 0 0
|
|
2 25 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
6 26 1 0 0 0 0
|
|
6 27 1 0 0 0 0
|
|
6 28 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 29 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
13 30 1 0 0 0 0
|
|
13 31 1 0 0 0 0
|
|
13 32 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 18 1 0 0 0 0
|
|
17 33 1 0 0 0 0
|
|
17 34 1 0 0 0 0
|
|
17 35 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
18 20 1 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
20 22 1 0 0 0 0
|
|
22 36 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CORWUB10
|
|
RDKit 3D
|
|
CORWUB10
|
|
8 7 0 0 0 0 0 0 0 0999 V2000
|
|
-9.0005 -2.6310 13.2990 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0948 -4.1947 14.7416 S 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-9.4865 -3.9382 14.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6773 -4.8833 14.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3374 -4.9633 14.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6536 -5.8732 14.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0556 -5.6277 15.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8835 -4.1714 13.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M END
|
|
$$$$
|
|
COSFAR
|
|
RDKit 3D
|
|
COSFAR
|
|
18 19 0 0 0 0 0 0 0 0999 V2000
|
|
-7.6779 -6.1310 12.8376 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4159 -4.9290 13.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4076 -4.0009 14.2955 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4469 -5.7531 13.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4490 -4.9945 13.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1211 -3.8623 14.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7873 -3.4740 14.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7964 -4.2336 14.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1290 -5.3589 13.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6322 -4.9156 13.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8284 -2.8953 15.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6976 -6.6299 12.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.4915 -5.2833 13.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9135 -3.2813 15.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5529 -2.5956 15.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2101 -1.9551 14.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0916 -2.9752 16.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7384 -2.8978 14.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 10 2 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
COSSEI
|
|
RDKit 3D
|
|
COSSEI
|
|
16 15 0 0 0 0 0 0 0 0999 V2000
|
|
-11.2504 -6.0720 15.8668 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0823 -4.0002 18.0135 S 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-10.7535 -4.5655 16.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0800 -3.6681 15.7281 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5472 -3.8443 14.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8380 -2.7946 16.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3846 -2.8305 14.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3093 -4.2831 13.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2208 -4.6231 14.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6880 -4.7993 12.9819 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3834 -5.6369 14.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4587 -4.1843 14.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0145 -3.9019 12.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9300 -5.6728 12.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5176 -2.3954 12.8432 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6857 -4.4673 10.6965 S 0 5 0 0 0 0 0 0 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 13 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
13 15 2 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 16 -1
|
|
M END
|
|
$$$$
|
|
COTMON
|
|
RDKit 3D
|
|
COTMON
|
|
20 20 0 0 0 0 0 0 0 0999 V2000
|
|
-7.2413 -4.9357 17.6085 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4608 -3.5685 17.3342 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0826 -3.1469 16.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4273 -4.2111 15.3613 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0550 -4.3498 14.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2160 -5.6641 13.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8271 -5.9247 12.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2844 -4.8672 11.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1336 -3.5585 12.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5205 -3.3021 13.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0371 -5.1776 10.1223 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2848 -1.5088 15.9515 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6912 -5.1558 18.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2373 -5.0708 17.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1711 -2.8395 17.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1397 -5.0688 15.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8656 -6.5068 14.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9404 -6.9501 12.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4888 -2.7263 11.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4302 -2.2656 13.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 14 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 15 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 12 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
COVXIU
|
|
RDKit 3D
|
|
COVXIU
|
|
33 34 0 0 0 0 0 0 0 0999 V2000
|
|
-10.8120 -4.0493 17.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7937 -3.1925 17.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7479 -2.7402 15.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7178 -3.1699 14.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7377 -4.0312 15.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7721 -4.4751 16.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8301 -4.5221 18.9449 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6967 -2.5810 13.3128 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.0738 -2.2810 12.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6796 -1.5601 13.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2900 -3.9207 12.4214 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9437 -4.2520 12.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5944 -4.7561 11.1554 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3353 -5.2285 11.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4688 -5.2360 12.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9584 -4.7390 13.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2113 -4.2609 13.4550 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8937 -5.7668 9.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0980 -4.7271 14.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0248 -2.8658 17.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9511 -2.0706 15.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5015 -4.3590 14.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5620 -5.1552 17.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1859 -4.1515 19.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6081 -5.0772 19.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7693 -3.9810 11.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4598 -5.6207 12.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6931 -5.6770 8.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6293 -6.8250 9.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0259 -5.2086 9.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8063 -5.7475 14.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6355 -4.2928 15.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.1981 -4.1293 14.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 21 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 22 1 0 0 0 0
|
|
6 23 1 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
7 25 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 10 2 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 26 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 17 2 0 0 0 0
|
|
16 19 1 0 0 0 0
|
|
18 28 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
18 30 1 0 0 0 0
|
|
19 31 1 0 0 0 0
|
|
19 32 1 0 0 0 0
|
|
19 33 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
COXZEU
|
|
RDKit 3D
|
|
COXZEU
|
|
15 14 0 0 0 0 0 0 0 0999 V2000
|
|
-8.7389 -6.0841 13.0410 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4703 -5.8510 14.9580 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5281 -4.0960 14.8436 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3352 -2.6903 13.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7983 -1.8404 14.7809 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2082 -2.9592 14.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9180 -5.2252 14.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4553 -5.8335 13.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6099 -6.1605 14.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1063 -6.4247 12.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7402 -4.7826 13.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7876 -3.4220 12.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5034 -0.9142 14.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2069 -1.7565 12.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4551 -1.9346 15.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
3 6 2 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
COYMOS
|
|
RDKit 3D
|
|
COYMOS
|
|
26 27 0 0 0 0 0 0 0 0999 V2000
|
|
-8.3123 -7.2681 15.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2427 -7.2590 12.8893 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6659 -6.3318 13.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2721 -5.1106 12.1747 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7645 -4.2411 14.3244 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5550 -6.5145 14.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8285 -6.1121 12.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3601 -5.1369 15.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8174 -5.7184 14.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5606 -3.5424 14.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3449 -2.3758 13.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1896 -1.6067 13.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2268 -1.9906 14.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4242 -3.1374 15.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5834 -3.9040 15.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7966 -6.8466 13.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8193 -5.6638 12.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9709 -4.1557 12.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9685 -5.3232 11.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4301 -5.0100 15.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8256 -5.2969 16.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0921 -2.0556 13.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0470 -0.7074 13.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.3272 -1.3953 15.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6774 -3.4400 16.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6921 -4.7893 16.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
4 19 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
COYNAF
|
|
RDKit 3D
|
|
COYNAF
|
|
18 19 0 0 0 0 0 0 0 0999 V2000
|
|
-7.2212 -1.6083 15.1783 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8795 -2.8016 14.8529 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7243 -2.6625 16.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3400 -3.7203 13.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0678 -3.1938 15.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4051 -4.4689 14.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4979 -5.2932 14.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5447 -6.4707 14.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5119 -6.7936 13.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4130 -5.9449 13.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3895 -4.7864 13.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3884 -3.7188 13.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2159 -1.7811 15.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4185 -1.4052 16.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2850 -5.0348 15.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.3887 -7.1495 14.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5726 -7.7172 12.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6112 -6.1832 12.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 14 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
3 5 2 0 0 0 0
|
|
4 12 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
COYVIV
|
|
RDKit 3D
|
|
COYVIV
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
-10.1123 -4.9505 16.6906 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7859 -3.3695 16.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0199 -2.4512 16.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8462 -2.9715 15.6872 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7689 -4.2748 15.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6645 -5.1091 15.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8512 -5.7596 16.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7548 -6.5276 15.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4495 -6.6564 14.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2394 -6.0188 13.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3387 -5.2427 14.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9819 -3.1319 17.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3559 -4.5088 12.7678 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7311 -4.8225 13.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7859 -4.8648 11.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1315 -2.8588 12.9792 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7906 -2.3047 12.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5569 -3.8709 17.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3655 -2.1950 17.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0582 -5.6624 17.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.1373 -7.0236 16.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.5986 -7.2584 14.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9965 -6.1405 12.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6973 -2.4850 13.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2864 -2.6955 11.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1913 -2.5101 13.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8683 -1.2190 12.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 12 1 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
|
|
6 7 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 15 2 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 24 1 0 0 0 0
|
|
17 25 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CUDJAM
|
|
RDKit 3D
|
|
CUDJAM
|
|
23 23 0 0 0 0 0 0 0 0999 V2000
|
|
-6.6301 -2.9215 11.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4442 -7.0821 13.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2111 -2.5132 17.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7153 -5.0032 13.6789 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8972 -3.5265 16.1488 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6884 -6.0466 14.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6298 -3.0143 14.0708 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9695 -3.9669 15.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7994 -5.0997 14.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8288 -5.1400 12.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5431 -3.7983 12.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.3712 -3.4712 15.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1853 -3.2194 12.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1080 -7.7495 13.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3634 -2.3601 17.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7006 -2.6250 14.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1230 -3.2762 14.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8232 -5.3356 11.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0147 -5.6971 11.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3585 -3.0854 12.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.0111 -3.7103 14.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7756 -3.9475 16.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.3805 -2.3859 15.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 15 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
5 8 2 0 0 0 0
|
|
6 9 2 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CUDPOG
|
|
RDKit 3D
|
|
CUDPOG
|
|
25 26 0 0 0 0 0 0 0 0999 V2000
|
|
-11.5569 -5.0094 15.1087 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9862 -3.9877 15.3118 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3890 -3.5824 17.0538 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3563 -2.9133 17.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2653 -4.2089 15.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4137 -2.9702 16.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0440 -3.3235 16.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4378 -1.5579 15.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3170 -4.6429 14.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6239 -5.9658 13.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9588 -6.6254 12.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9553 -5.9782 12.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6122 -4.6777 12.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2807 -4.0238 13.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3541 -6.5480 14.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2243 -7.6510 12.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4386 -6.4875 11.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8233 -4.1636 11.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9673 -3.0095 13.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2276 -0.8032 16.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4229 -1.3251 15.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7009 -1.4173 14.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7557 -2.6071 17.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0589 -4.3175 17.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2530 -3.3202 15.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 2 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
7 25 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CUGBEL
|
|
RDKit 3D
|
|
CUGBEL
|
|
30 31 0 0 0 0 0 0 0 0999 V2000
|
|
-9.5816 -4.4328 15.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0486 -3.6079 14.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6551 -3.8121 14.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0804 -2.9181 13.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7493 -3.4163 12.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.8212 -3.8991 13.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4636 -5.0385 14.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9088 -4.7827 14.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5174 -5.6653 15.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8274 -5.4122 16.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8622 -4.3103 16.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7385 -5.2830 15.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.1442 -5.0078 15.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8340 -2.5547 14.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4563 -1.7016 13.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8867 -6.5620 16.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9353 -1.9138 13.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7822 -2.8245 12.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2700 -2.6121 12.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9357 -4.2374 11.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.8696 -4.2364 13.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.5910 -3.0644 14.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.3969 -5.9668 13.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.8829 -5.1887 15.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2382 -5.9835 16.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7179 -5.2087 14.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4346 -6.2929 15.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.1831 -5.0649 17.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.4607 -3.9971 15.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.8542 -5.7276 15.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 8 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 17 1 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 16 2 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 26 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
13 30 1 0 0 0 0
|
|
14 15 3 0 0 0 0
|
|
M END
|
|
$$$$
|
|
CUNVAI
|
|
RDKit 3D
|
|
CUNVAI
|
|
29 29 0 0 0 0 0 0 0 0999 V2000
|
|
-10.1468 -1.5887 12.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4800 -1.2027 14.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8659 -2.1866 14.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8970 -3.5559 14.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5923 -3.9000 13.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2082 -2.9351 12.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8708 -6.7547 15.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9744 -8.2069 15.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0599 -8.9764 15.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7900 -0.5736 12.0628 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-8.1961 -1.7403 16.1064 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-8.3117 -4.5630 15.3180 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4291 -5.8643 14.9703 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6545 0.6129 12.3902 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-11.4264 -0.9656 11.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4803 -0.6150 16.5383 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-7.3865 -2.5119 16.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1051 -6.4824 17.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2169 -8.6051 14.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4391 -0.1522 14.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6549 -4.9439 13.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7263 -3.2558 11.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7042 -4.2426 16.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9346 -7.4031 17.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6689 -5.7991 17.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1394 -6.0355 16.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2200 -8.1527 13.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1008 -8.2950 15.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2415 -9.6933 14.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
7 13 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
10 15 2 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
11 17 2 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
18 26 1 0 0 0 0
|
|
18 25 1 0 0 0 0
|
|
18 24 1 0 0 0 0
|
|
19 29 1 0 0 0 0
|
|
19 28 1 0 0 0 0
|
|
19 27 1 0 0 0 0
|
|
M CHG 1 10 1
|
|
M CHG 1 11 1
|
|
M CHG 1 14 -1
|
|
M CHG 1 16 -1
|
|
M END
|
|
$$$$
|
|
CYGUAN01
|
|
RDKit 3D
|
|
CYGUAN01
|
|
32 33 0 0 0 0 0 0 0 0999 V2000
|
|
-11.9847 -3.1332 10.1691 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6783 -4.2939 14.9009 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-7.5067 -3.4538 15.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1892 -3.6950 16.6189 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5141 -4.8313 17.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3687 -5.6688 16.7842 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0107 -5.3413 15.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2986 -3.8587 14.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8049 -1.9577 15.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8646 -5.0272 18.4020 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0048 -6.1508 15.3578 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4271 -4.0083 13.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0377 -4.4545 12.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8271 -4.1806 11.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0149 -3.4660 11.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4229 -3.0289 12.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6334 -3.3044 13.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4342 -3.5892 13.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1248 -4.9399 14.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.3850 -3.3630 14.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0005 -1.6827 14.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9592 -1.3496 15.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6772 -1.6656 15.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5037 -3.0830 17.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2296 -4.3637 18.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0554 -5.8682 18.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1533 -6.9058 16.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5863 -6.0609 14.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1249 -5.0308 12.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5134 -4.5281 10.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3515 -2.4717 12.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9618 -2.9546 14.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 24 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
10 26 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
11 28 1 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
12 17 2 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 30 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 31 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
M CHG 1 2 1
|
|
M END
|
|
$$$$
|
|
DABHAP
|
|
RDKit 3D
|
|
DABHAP
|
|
34 35 0 0 0 0 0 0 0 0999 V2000
|
|
-8.0136 -7.7188 13.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7760 -7.1793 13.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6822 -6.2214 14.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8440 -5.7896 15.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0903 -6.3073 15.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1678 -7.2655 14.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1011 -8.6391 12.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7571 -4.5425 16.6705 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4329 -3.9534 16.6167 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2090 -5.1975 17.8824 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8620 -3.4390 16.2434 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7494 -2.6479 15.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6448 -2.5630 14.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7750 -1.6699 13.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8572 -0.8228 13.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8081 -0.8947 13.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7764 -1.7683 15.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7240 -1.6228 12.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8716 -0.6373 11.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0006 0.0130 13.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8689 -7.5052 13.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7083 -5.8227 15.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9958 -5.9769 15.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1407 -7.6614 13.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2629 -9.0168 11.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9825 -9.0845 12.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7645 -3.1821 14.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5357 -1.7843 15.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7507 -0.8404 10.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9883 -0.6857 10.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9189 0.3690 11.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8711 0.6964 12.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1240 0.5951 14.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8974 -0.5915 13.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 22 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 23 1 0 0 0 0
|
|
6 24 1 0 0 0 0
|
|
7 25 1 0 0 0 0
|
|
7 26 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 10 2 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 20 1 0 0 0 0
|
|
17 28 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
19 29 1 0 0 0 0
|
|
19 30 1 0 0 0 0
|
|
19 31 1 0 0 0 0
|
|
20 32 1 0 0 0 0
|
|
20 33 1 0 0 0 0
|
|
20 34 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DADLAV
|
|
RDKit 3D
|
|
DADLAV
|
|
19 19 0 0 0 0 0 0 0 0999 V2000
|
|
-11.2635 -4.8593 16.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3841 -5.5251 11.8578 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9477 -4.6246 16.2885 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9888 -5.0487 13.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1880 -4.7933 15.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9599 -4.8831 14.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6300 -4.7597 14.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9629 -4.6117 15.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0164 -4.7374 12.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9554 -3.7090 12.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6686 -4.5165 15.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8242 -4.5496 17.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7806 -5.2626 12.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9197 -5.1998 13.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3391 -4.4259 16.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8882 -4.5445 14.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0058 -2.8748 13.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1223 -3.3017 11.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9689 -4.1762 12.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 2 0 0 0 0
|
|
2 9 2 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
8 11 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DADLEZ
|
|
RDKit 3D
|
|
DADLEZ
|
|
19 19 0 0 0 0 0 0 0 0999 V2000
|
|
-8.8125 -2.8926 13.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1343 -2.5806 14.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2559 -3.6357 15.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0292 -4.5506 14.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4082 -4.1182 13.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4783 -1.4781 14.4519 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6421 -3.5369 16.5874 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3572 -5.8246 15.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6726 -5.8425 16.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2390 -4.6905 12.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2658 -7.1036 14.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6489 -6.9760 13.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7909 -7.8701 15.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2684 -7.4316 14.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8741 -4.1993 17.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1576 -2.6690 16.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7585 -5.6206 12.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4382 -4.2116 11.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5970 -0.9755 13.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 6 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 10 2 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DAFKIE
|
|
RDKit 3D
|
|
DAFKIE
|
|
22 22 0 0 0 0 0 0 0 0999 V2000
|
|
-9.2434 -3.9568 14.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0702 -3.2277 14.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1755 -2.9902 13.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4520 -3.4640 12.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6245 -4.1972 12.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5166 -4.4325 13.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4765 -3.2399 11.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8296 -4.6624 17.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1552 -4.1684 15.4457 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8909 -5.2391 16.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7348 -5.5084 17.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8530 -2.8498 15.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2634 -2.4317 13.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8529 -4.5888 11.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4288 -4.9954 12.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9351 -2.2979 11.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7544 -4.0613 11.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9935 -3.1796 10.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3298 -5.1322 18.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4483 -3.6850 17.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5413 -4.5691 16.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5403 -6.3751 17.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DAFPUV
|
|
RDKit 3D
|
|
DAFPUV
|
|
11 11 0 0 0 0 0 0 0 0999 V2000
|
|
-8.0220 -5.7506 12.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5691 -2.7345 15.2515 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-10.0880 -2.3751 13.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7765 -4.5776 12.4064 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6303 -6.0854 13.7153 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5446 -3.0300 14.0456 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-7.9723 -5.0989 15.8382 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8312 -4.2178 13.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1336 -5.1328 14.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4434 -5.8215 16.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3593 -4.3686 16.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
3 6 2 0 0 0 0
|
|
4 8 2 0 0 0 0
|
|
5 9 2 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 6 1
|
|
M END
|
|
$$$$
|
|
DAHBAP
|
|
RDKit 3D
|
|
DAHBAP
|
|
23 23 0 0 0 0 0 0 0 0999 V2000
|
|
-8.5935 -5.5208 15.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0373 -6.0428 15.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1646 -2.2010 15.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9101 -4.7269 14.9766 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9820 -4.1522 14.4845 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5645 -3.6349 14.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9197 -2.8213 13.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5564 -3.1162 13.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9134 -4.1824 13.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6089 -5.0746 14.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9627 -3.2783 14.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3289 -3.8844 14.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8111 -5.3680 13.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3956 -1.9336 13.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0666 -2.4461 12.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.8928 -4.4341 13.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8778 -6.1137 16.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.6722 -4.7420 15.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3810 -2.9896 15.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.9850 -3.7495 14.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8497 -5.4038 13.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8987 -6.2288 14.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6017 -5.4172 12.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
2 10 2 0 0 0 0
|
|
3 11 2 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DAJXER
|
|
RDKit 3D
|
|
DAJXER
|
|
31 34 0 0 0 0 0 0 0 0999 V2000
|
|
-9.2515 -4.1930 15.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1236 -3.1532 15.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9294 -3.1520 16.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0836 -2.0906 14.9446 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3665 -1.9267 13.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4845 -0.8675 13.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4149 -3.0849 13.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2784 -4.2240 14.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0311 -2.5437 12.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8079 -5.9783 13.4785 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7615 -5.2500 12.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3964 -4.1794 12.2055 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9267 -4.1130 12.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5702 -5.2702 13.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3593 -5.4007 16.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4098 -6.3693 15.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0156 -6.9864 14.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7224 -1.3408 15.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2647 -4.3234 14.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8028 -5.5971 12.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4098 -4.1351 11.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7296 -5.9019 13.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3354 -3.3515 12.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1076 -1.8862 12.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5894 -1.9679 13.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3750 -5.8802 16.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6342 -5.1150 17.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.3745 -5.8565 15.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5522 -7.1797 16.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1049 -7.5856 14.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8030 -7.6756 14.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DAKBAS
|
|
RDKit 3D
|
|
DAKBAS
|
|
34 35 0 0 0 0 0 0 0 0999 V2000
|
|
-10.1938 -5.8426 17.9659 S 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-6.1667 -5.5163 12.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6481 -5.9499 10.9094 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-11.4444 -4.7386 10.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0839 -6.0923 16.3685 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5690 -5.1559 14.7937 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3495 -4.9456 11.0920 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-9.4430 -5.8241 16.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2765 -6.2627 15.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8038 -6.0499 14.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2395 -5.5751 13.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0475 -5.5887 15.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4539 -5.3541 15.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8681 -6.7088 15.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2777 -4.1804 13.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7647 -3.0855 13.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8008 -1.7833 13.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3510 -1.5334 12.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8618 -2.5885 11.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8201 -3.8992 11.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0083 -6.3208 12.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2396 -7.6358 12.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7312 -6.2616 17.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7380 -6.3127 13.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8753 -7.6520 16.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2746 -6.8689 14.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.3498 -5.9574 16.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3399 -3.2439 14.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4038 -0.9658 14.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3831 -0.5185 11.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2893 -2.3855 10.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3079 -7.4685 11.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1687 -8.1038 12.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4054 -8.3075 12.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
2 21 2 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
4 7 2 0 0 0 0
|
|
5 23 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
6 13 3 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
8 12 2 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
15 20 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
18 30 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
19 31 1 0 0 0 0
|
|
19 20 2 0 0 0 0
|
|
21 22 1 0 0 0 0
|
|
22 34 1 0 0 0 0
|
|
22 33 1 0 0 0 0
|
|
22 32 1 0 0 0 0
|
|
M CHG 1 1 -1
|
|
M CHG 1 3 -1
|
|
M CHG 1 7 1
|
|
M END
|
|
$$$$
|
|
DAKDOI
|
|
RDKit 3D
|
|
DAKDOI
|
|
36 39 0 0 0 0 0 0 0 0999 V2000
|
|
1.4628 -3.2676 7.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2729 -2.0157 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1642 -0.7925 7.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9707 0.3849 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8797 0.3355 5.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9775 -0.8814 5.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1765 -2.0717 5.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2554 -3.4134 5.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1453 -4.0005 4.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1132 -5.2215 4.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3553 -4.7909 5.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6591 -4.9997 4.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8981 -5.4943 3.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8591 -5.7921 4.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6188 -5.6151 5.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3595 -5.1167 6.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6365 1.7864 4.8299 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7988 -4.3911 7.2216 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1042 -4.3058 5.8597 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6796 -5.9581 6.8186 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7230 -6.3944 6.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3004 -3.2946 9.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4638 -6.3442 4.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2940 -4.9692 2.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4619 -6.4043 4.4842 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2313 -0.7557 8.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8904 1.3333 7.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8983 -0.8999 3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7086 -3.2254 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8292 -3.2816 4.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5969 -4.2745 5.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9185 -4.8027 3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0949 -5.6453 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2073 -4.9708 7.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8708 -5.2937 7.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1967 -5.8375 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 18 1 0 0 0 0
|
|
1 22 2 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 26 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 27 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 28 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 29 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 30 1 0 0 0 0
|
|
9 31 1 0 0 0 0
|
|
10 23 2 0 0 0 0
|
|
10 24 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 16 2 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 32 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 33 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 20 1 0 0 0 0
|
|
16 34 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 35 1 0 0 0 0
|
|
20 21 2 0 0 0 0
|
|
21 25 1 0 0 0 0
|
|
24 36 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DAPSUO03
|
|
RDKit 3D
|
|
DAPSUO03
|
|
29 30 0 0 0 0 0 0 0 0999 V2000
|
|
-6.4954 -5.8950 13.5985 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4093 -6.0918 12.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4176 -6.3308 14.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5302 -8.5365 15.3777 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2888 -0.0856 14.6544 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9895 -6.6967 14.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9794 -7.5240 15.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1656 -8.1409 15.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3528 -7.9548 14.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3444 -7.1160 13.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1663 -6.4926 13.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7212 -4.1584 13.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7664 -3.6983 15.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9499 -2.3349 15.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0677 -1.4275 14.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0272 -1.9087 13.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8444 -3.2696 12.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0653 -7.6955 15.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1542 -8.7762 16.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2602 -6.9457 13.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1776 -5.8594 12.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6579 -4.3843 16.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9944 -1.9832 16.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1331 -1.2220 12.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8015 -3.6183 11.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3694 -8.4665 14.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5210 -9.2041 16.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2943 0.5800 13.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2396 0.2737 15.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
4 27 1 0 0 0 0
|
|
4 26 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 29 1 0 0 0 0
|
|
5 28 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 24 1 0 0 0 0
|
|
16 17 2 0 0 0 0
|
|
17 25 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DARDEF
|
|
RDKit 3D
|
|
DARDEF
|
|
30 32 0 0 0 0 0 0 0 0999 V2000
|
|
-7.9958 -4.6278 11.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7046 -5.5232 12.1697 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1983 -4.8629 13.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1505 -3.9114 13.5432 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4544 -2.8772 14.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3032 -1.3022 13.5371 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0217 -2.1579 11.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5549 -3.5677 12.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7093 -5.1953 14.8670 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6829 -6.2227 14.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8200 -2.9496 15.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1410 -2.9924 16.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5099 -3.0718 16.5442 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9671 -3.0840 15.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9818 -3.0167 14.3963 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2952 -2.9763 17.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7760 -5.3523 10.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6018 -4.2080 10.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6854 -2.8214 15.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9464 -2.1539 11.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5403 -1.6545 11.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6491 -3.5598 12.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4155 -6.3774 15.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.7691 -5.9219 14.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0396 -7.1839 14.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.0843 -3.1221 17.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.0196 -3.1451 15.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6015 -3.8231 17.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8972 -3.0401 18.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7101 -2.0523 17.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
1 18 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 9 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
10 24 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DARPOB10
|
|
RDKit 3D
|
|
DARPOB10
|
|
39 38 0 0 0 0 0 0 0 0999 V2000
|
|
-9.1227 -5.4880 14.6167 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5862 -5.2460 16.7729 Si 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9558 -2.7635 14.6162 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4137 -3.7668 12.5494 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0168 -6.9561 17.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1803 -4.0619 17.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0818 -4.7797 17.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1707 -3.9229 13.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0426 -2.0782 15.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7645 -1.9639 14.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1461 -2.6227 11.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6446 -2.8808 12.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0398 -4.7815 11.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5550 -4.6813 11.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8122 -7.6952 17.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7552 -6.9202 18.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1363 -7.2829 16.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5173 -3.0228 17.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3823 -4.1842 16.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7483 -4.2403 18.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4191 -3.7634 17.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8429 -4.8311 18.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9152 -5.4630 17.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9113 -2.7308 15.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7147 -1.7399 16.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3677 -1.1998 14.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9096 -2.6054 14.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4950 -1.3686 15.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8445 -2.4463 10.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9192 -1.6904 12.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9115 -3.7764 11.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.1904 -2.0322 11.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9874 -3.0267 13.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2960 -5.7963 11.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6041 -4.6297 10.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3010 -3.6828 10.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2815 -5.4109 10.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9407 -4.8739 12.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9258 -1.2781 13.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
9 26 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
10 39 1 0 0 0 0
|
|
10 28 1 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
11 30 1 0 0 0 0
|
|
11 29 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 33 1 0 0 0 0
|
|
12 32 1 0 0 0 0
|
|
12 31 1 0 0 0 0
|
|
13 35 1 0 0 0 0
|
|
13 34 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 38 1 0 0 0 0
|
|
14 37 1 0 0 0 0
|
|
14 36 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DARXID
|
|
RDKit 3D
|
|
DARXID
|
|
26 27 0 0 0 0 0 0 0 0999 V2000
|
|
-12.1945 -2.9799 13.1018 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8779 -4.1807 14.1266 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2536 -5.4462 13.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0621 -4.1807 13.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1145 -5.5057 12.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0255 -6.1766 13.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6697 -7.5637 12.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6376 -6.0623 15.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1786 -3.0805 14.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7828 -2.9913 14.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0761 -1.9146 15.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7565 -0.9101 15.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1401 -0.9838 15.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8451 -2.0615 15.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8898 -5.8222 12.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6616 -7.5877 12.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7033 -8.2455 13.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3612 -7.9458 11.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9957 -6.8973 14.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0105 -5.3692 15.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4092 -6.4462 15.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2348 -3.7471 14.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9974 -1.8581 14.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2112 -0.0699 16.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6765 -0.2047 16.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9181 -2.1034 15.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DARZEB
|
|
RDKit 3D
|
|
DARZEB
|
|
24 25 0 0 0 0 0 0 0 0999 V2000
|
|
-6.6652 -4.4796 14.8527 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5832 -4.1613 13.6461 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6491 -4.2999 12.8094 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8591 -4.9927 13.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0193 -5.1190 14.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2232 -5.5186 15.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3095 -5.6290 16.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1953 -5.3489 17.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9958 -4.9634 16.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8978 -4.8455 15.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5172 -3.7255 11.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0724 -2.3134 11.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7636 -6.2832 12.5989 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4551 -3.7181 11.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0307 -4.3739 10.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5558 -1.6574 12.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9471 -1.8994 10.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1388 -2.2958 11.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7164 -4.4641 12.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8052 -6.4508 12.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0886 -5.7516 14.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2419 -5.9390 17.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2553 -5.4368 18.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1254 -4.7546 17.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 19 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DAWXII
|
|
RDKit 3D
|
|
DAWXII
|
|
21 21 0 0 0 0 0 0 0 0999 V2000
|
|
-8.0892 -4.5754 14.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2007 -4.4894 14.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3985 -5.9706 14.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1216 -6.1390 14.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2513 -3.7520 13.4723 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1113 -4.1808 12.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8930 -3.3536 15.2976 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-10.9201 -3.5528 16.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5508 -2.3003 16.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4095 -2.2272 14.9485 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-10.5354 -6.5064 14.4690 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3062 -6.4842 16.2433 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3023 -6.7843 12.9216 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0696 -6.7621 14.7008 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3725 -2.7373 13.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4322 -4.7845 11.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4166 -4.7661 13.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5747 -3.3072 12.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8758 -1.6959 17.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.4278 -2.5366 17.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8972 -1.7143 15.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
M CHG 1 7 1
|
|
M CHG 1 10 -1
|
|
M END
|
|
$$$$
|
|
DECKUR
|
|
RDKit 3D
|
|
DECKUR
|
|
30 31 0 0 0 0 0 0 0 0999 V2000
|
|
-8.9882 -3.0926 14.8586 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1346 -3.3957 13.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8871 -4.5913 12.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3838 -5.6522 13.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2293 -5.3406 15.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8480 -6.3849 16.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0681 -6.8051 16.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7372 -5.5953 17.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0143 -4.4759 16.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7403 -4.1310 15.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1020 -4.7562 11.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5242 -3.8583 10.7877 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8074 -5.9761 10.9885 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1119 -6.7681 13.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2148 -1.7420 15.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4720 -2.5608 12.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4305 -7.2543 15.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0642 -5.9834 16.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7955 -7.2988 16.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7736 -7.5325 17.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6732 -5.9036 18.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0832 -5.2102 18.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8061 -4.8011 15.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3960 -3.5950 17.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9626 -3.7823 16.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9371 -6.1332 10.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4545 -6.7305 11.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7580 -1.5978 16.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2887 -1.5466 15.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7787 -0.9971 14.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 16 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 14 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DEDCIY
|
|
RDKit 3D
|
|
DEDCIY
|
|
20 21 0 0 0 0 0 0 0 0999 V2000
|
|
-12.5243 -5.2172 15.1874 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8872 -1.8318 11.9139 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9988 -4.0553 16.8667 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2447 -3.5194 14.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3917 -3.0174 13.4544 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0414 -4.5337 14.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0643 -3.5694 13.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8712 -3.0072 13.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6873 -3.4273 13.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6600 -4.3851 14.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8400 -4.9516 15.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4529 -3.6750 14.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2326 -4.6210 15.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7732 -6.0616 15.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.0122 -3.2625 13.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8344 -5.6915 16.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1428 -2.3324 12.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7130 -6.1721 15.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8911 -6.4021 13.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3484 -6.7432 15.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
4 12 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 13 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DEDSIO
|
|
RDKit 3D
|
|
DEDSIO
|
|
30 30 0 0 0 0 0 0 0 0999 V2000
|
|
-5.9737 -3.6976 17.4384 I 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6059 -5.7229 15.2140 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1518 -6.9889 16.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0426 -6.6519 16.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6106 -7.0698 16.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1747 -6.0353 15.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2977 -4.8335 15.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2655 -4.8881 14.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8464 -4.1387 13.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5361 -3.2381 12.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9852 -2.8029 11.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7931 -2.9752 13.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6581 -2.0868 12.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0815 -0.6679 12.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.9703 -2.0508 13.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9498 -2.6440 11.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3373 -6.8711 17.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3827 -8.1101 16.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7681 -6.5269 14.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.2810 -5.1872 15.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2215 -4.1738 14.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8034 0.0383 11.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8004 -0.3205 13.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1772 -0.6198 11.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.7164 -1.4031 12.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.7957 -1.6909 14.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.3958 -3.0566 13.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0612 -2.6317 10.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.7259 -2.0609 10.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.2800 -3.6873 11.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
8 9 3 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DEFGIE
|
|
RDKit 3D
|
|
DEFGIE
|
|
24 24 0 0 0 0 0 0 0 0999 V2000
|
|
-7.4518 -1.7290 17.4484 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-8.1470 -8.3879 11.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1404 -3.4377 15.7249 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9734 -2.3769 15.8876 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5332 -1.5739 16.7797 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-10.3490 -7.9267 11.5775 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4055 -4.4542 14.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5040 -5.5185 14.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7352 -6.5563 13.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8830 -6.5531 12.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7843 -5.4897 13.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5442 -4.4540 13.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3669 -0.3933 17.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0804 -7.6804 12.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3019 -3.4645 16.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6044 -5.5504 15.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0157 -7.3693 13.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4679 -8.7020 10.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1720 -7.4426 11.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6647 -5.4281 12.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2579 -3.6360 14.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9007 0.2215 17.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3525 -0.7265 17.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4457 0.1768 16.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 14 2 0 0 0 0
|
|
3 15 1 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
M CHG 1 1 -1
|
|
M CHG 1 5 1
|
|
M END
|
|
$$$$
|
|
DEFLEF
|
|
RDKit 3D
|
|
DEFLEF
|
|
30 31 0 0 0 0 0 0 0 0999 V2000
|
|
-9.1837 -3.6104 15.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7708 -3.6247 15.4444 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9753 -2.5326 15.7415 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-7.5830 -1.5407 16.1357 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-5.7691 -2.6618 15.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2789 -4.8891 15.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1257 -5.2445 15.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3977 -5.7511 15.0923 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4061 -7.0843 15.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1591 -7.8843 15.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3655 -7.5699 16.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6190 -4.9749 15.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1612 -4.5808 13.8592 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6120 -5.5225 12.9517 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-10.4079 -6.6906 13.2723 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-11.1420 -5.0985 11.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4551 -3.2301 13.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0148 -2.6158 12.8944 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9645 -2.6420 14.9733 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5265 -1.5576 15.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1410 -0.4818 14.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5997 -1.5224 16.8485 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4165 -5.4291 15.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3376 -3.5712 16.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.1448 -0.7827 14.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2089 0.4429 15.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5187 -0.2834 13.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4263 -7.7016 15.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4115 -8.9487 15.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7360 -7.6267 14.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 24 1 0 0 0 0
|
|
1 19 1 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 5 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 11 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 30 1 0 0 0 0
|
|
10 29 1 0 0 0 0
|
|
10 28 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 16 2 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
17 19 1 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
20 22 2 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
21 27 1 0 0 0 0
|
|
21 26 1 0 0 0 0
|
|
21 25 1 0 0 0 0
|
|
M CHG 1 3 1
|
|
M CHG 1 4 -1
|
|
M CHG 1 14 1
|
|
M CHG 1 15 -1
|
|
M END
|
|
$$$$
|
|
DEFPUZ
|
|
RDKit 3D
|
|
DEFPUZ
|
|
18 18 0 0 0 0 0 0 0 0999 V2000
|
|
-8.4549 -2.2904 13.2532 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1286 -3.8859 12.9461 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3866 -3.9529 14.8883 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-8.5951 -5.9790 13.9184 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9170 -1.7037 15.4294 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6865 -4.6375 13.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3567 -2.6342 14.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0334 -4.6669 15.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8673 -6.6947 12.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0064 -6.5739 14.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7992 -0.7439 15.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4362 -1.9431 16.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7884 -5.3467 15.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5314 -3.9741 16.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2870 -5.2276 16.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3075 -6.5200 11.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9119 -7.7701 13.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8123 -6.4014 12.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 6 2 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
M CHG 1 3 1
|
|
M END
|
|
$$$$
|
|
DEFTUD
|
|
RDKit 3D
|
|
DEFTUD
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
-9.1393 -4.4724 14.7998 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6049 -3.2697 14.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4013 -3.1774 14.1683 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5837 -4.2791 14.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2428 -4.1175 13.8641 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3591 -5.2702 13.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.7270 -2.8442 13.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0190 -5.4549 14.5037 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3347 -5.6092 14.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7321 -6.7345 15.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5448 -4.4238 15.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2438 -3.1995 15.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.6100 -3.1091 15.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.3168 -4.2435 15.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.6560 -5.4632 15.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2878 -5.5511 15.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7397 -2.2798 14.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.1161 -2.1494 15.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-14.3771 -4.1792 15.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.2002 -6.3579 16.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8437 -6.5372 15.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3092 -4.9748 13.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.4312 -5.8880 14.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.6200 -5.8821 12.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.6326 -2.8329 13.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.1010 -2.6346 12.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.0303 -2.0287 14.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 8 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 24 1 0 0 0 0
|
|
6 23 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 27 1 0 0 0 0
|
|
7 26 1 0 0 0 0
|
|
7 25 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 20 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 21 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DEFVAL
|
|
RDKit 3D
|
|
DEFVAL
|
|
31 32 0 0 0 0 0 0 0 0999 V2000
|
|
-8.3705 -2.7433 13.8763 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6305 -2.3550 13.6940 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-9.6576 -0.8492 13.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7159 -0.2705 13.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3678 -0.4819 13.3531 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6813 -1.5542 13.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3018 -1.5197 13.6825 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5108 -2.6643 14.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5746 -0.2605 13.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7095 -3.0044 13.8252 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7050 -4.3954 14.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6757 -4.9163 14.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7201 -6.2795 15.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8009 -7.1631 14.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8247 -6.6585 13.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7794 -5.2931 13.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8296 -8.6226 15.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.4138 -4.2677 15.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.4807 -6.6489 15.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0976 -7.3329 13.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0249 -4.9754 12.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2037 -8.8082 15.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8512 -8.9522 15.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4618 -9.2314 14.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8899 -3.5939 13.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.4622 -2.5751 13.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5491 -2.7483 15.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9355 0.2903 12.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7077 0.3629 14.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.5015 -0.4236 13.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6297 -2.5623 13.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 27 1 0 0 0 0
|
|
8 26 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
9 30 1 0 0 0 0
|
|
9 29 1 0 0 0 0
|
|
9 28 1 0 0 0 0
|
|
10 31 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 16 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 17 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 20 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 21 1 0 0 0 0
|
|
17 24 1 0 0 0 0
|
|
17 23 1 0 0 0 0
|
|
17 22 1 0 0 0 0
|
|
M CHG 1 2 1
|
|
M END
|
|
$$$$
|
|
DEFYUI
|
|
RDKit 3D
|
|
DEFYUI
|
|
18 18 0 0 0 0 0 0 0 0999 V2000
|
|
4.5076 0.9453 1.0376 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4366 0.6160 0.7993 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5767 -2.1181 1.6778 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8624 -0.0206 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9079 -1.3880 1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8789 -2.2450 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3264 -3.5273 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6726 -3.1525 3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1749 -1.9872 2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9578 1.7763 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9093 -2.8569 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2464 -1.2450 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6342 -3.8650 3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4289 -4.3180 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5400 -2.8289 4.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3736 -3.9931 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7413 -1.2907 3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8151 -2.3458 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DEGRIQ
|
|
RDKit 3D
|
|
DEGRIQ
|
|
37 40 0 0 0 0 0 0 0 0999 V2000
|
|
-7.9607 -5.7204 17.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5683 -5.7473 16.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8976 -4.5717 16.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6070 -3.3898 16.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9968 -3.3567 16.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8908 -1.8541 14.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1160 -2.5500 14.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3673 -2.5290 12.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4935 -3.1716 12.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3557 -3.8570 13.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.1147 -3.8772 14.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0064 -3.2174 15.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1921 -4.5210 17.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6801 -4.5384 16.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9743 -2.1143 16.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7994 -7.0053 17.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7380 -3.1801 10.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7123 -2.1660 16.2790 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7570 -3.2510 16.5426 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4918 -6.6252 17.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.8150 -4.5659 16.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0706 -2.4852 16.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0383 -0.7715 14.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0010 -2.1169 14.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6760 -2.0148 12.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.2254 -4.3791 12.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.8023 -4.4014 15.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4353 -4.6273 18.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6313 -5.3807 16.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5011 -1.1686 16.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8133 -2.1525 18.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.8880 -7.0476 16.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3952 -7.8898 16.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5236 -7.0499 18.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.3625 -2.2614 10.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.8094 -3.2389 10.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2357 -4.0381 10.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 14 1 0 0 0 0
|
|
1 20 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 16 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 21 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 22 1 0 0 0 0
|
|
5 14 2 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
6 23 1 0 0 0 0
|
|
6 24 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 26 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
15 18 1 0 0 0 0
|
|
15 19 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
16 32 1 0 0 0 0
|
|
16 33 1 0 0 0 0
|
|
16 34 1 0 0 0 0
|
|
17 35 1 0 0 0 0
|
|
17 36 1 0 0 0 0
|
|
17 37 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DEKRUG
|
|
RDKit 3D
|
|
DEKRUG
|
|
18 19 0 0 0 0 0 0 0 0999 V2000
|
|
-7.8722 -4.6054 14.2808 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0841 -5.6589 13.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6549 -4.2020 14.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5647 -4.6978 14.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8434 -3.1564 15.6112 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1651 -2.8248 15.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5873 -1.9479 16.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9511 -3.7474 14.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6462 -3.0080 13.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0816 -2.2923 12.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9374 -3.3047 13.6880 N 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-11.1207 -4.1685 14.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.1867 -4.6658 15.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9645 -4.5062 15.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1520 -6.2009 13.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8346 -6.3542 13.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4292 -5.2261 12.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1096 -2.6955 16.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 17 1 0 0 0 0
|
|
2 16 1 0 0 0 0
|
|
2 15 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
M CHG 1 11 -1
|
|
M END
|
|
$$$$
|
|
DEMBIG
|
|
RDKit 3D
|
|
DEMBIG
|
|
23 24 0 0 0 0 0 0 0 0999 V2000
|
|
-7.7527 -3.7796 15.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2054 -4.2799 14.2646 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8710 -5.2185 13.5090 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1495 -5.6782 13.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6735 -5.0768 14.8933 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8970 -5.2666 15.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0468 -4.5167 16.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8635 -3.7980 16.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0003 -4.1482 15.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1520 -5.7331 12.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6315 -5.1386 11.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2641 -3.3989 10.9150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8045 -6.4975 13.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6328 -2.8350 17.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4335 -2.1750 17.7264 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4417 -2.5979 18.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3086 -6.8182 12.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0772 -5.5651 12.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1278 -5.6299 10.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7112 -5.2557 10.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6281 -5.9584 15.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2641 -1.5059 18.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7288 -2.3208 17.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 13 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 16 2 0 0 0 0
|
|
15 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DERZUV
|
|
RDKit 3D
|
|
DERZUV
|
|
31 31 0 0 0 0 0 0 0 0999 V2000
|
|
-8.1917 -4.8406 15.2322 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-7.2900 -4.1888 16.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1608 -4.4273 17.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5790 -3.3275 15.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0608 -3.2347 13.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0505 -4.4023 13.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1711 -5.7306 15.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3211 -5.1117 15.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6089 -3.9177 15.6425 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-11.4303 -6.0693 16.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9682 -6.8336 17.5383 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8488 -6.9557 15.5486 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5523 -5.4452 16.9623 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7475 -1.8781 13.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8748 -3.4176 13.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6339 -4.8899 12.8480 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5072 -4.3264 11.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4966 -6.0883 12.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8966 -2.7243 15.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0534 -1.0615 14.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6013 -1.7794 14.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1175 -1.7071 12.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1412 -3.2452 12.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.0691 -2.7150 13.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4614 -4.4298 13.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4214 -3.2431 11.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6364 -4.7671 11.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4001 -4.5598 10.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6045 -6.5443 11.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4903 -5.8046 13.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0337 -6.8455 13.5788 H 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
|
|
1 7 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 19 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
10 13 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
14 21 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 18 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
17 28 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
18 30 1 0 0 0 0
|
|
18 31 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M CHG 1 9 -1
|
|
M END
|
|
$$$$
|
|
DESWUT
|
|
RDKit 3D
|
|
DESWUT
|
|
19 19 0 0 0 0 0 0 0 0999 V2000
|
|
-9.1078 -6.2987 17.3023 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8824 -6.6342 16.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8309 -5.8433 15.1144 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8426 -4.8763 15.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6380 -4.9786 16.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6833 -4.2188 16.7286 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0227 -3.8542 14.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8950 -2.9895 14.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1092 -3.9709 13.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2136 -3.0132 12.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4386 -1.7568 12.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0069 -3.4317 16.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1908 -4.3925 17.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7794 -3.4756 11.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2605 -2.7876 11.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3952 -1.9994 12.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8536 -1.2736 13.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4630 -1.0429 11.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1903 -7.4548 16.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 19 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DESYOP
|
|
RDKit 3D
|
|
DESYOP
|
|
9 8 0 0 0 0 0 0 0 0999 V2000
|
|
-7.1662 -3.8171 12.6039 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5410 -5.2446 15.3818 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9004 -3.9614 13.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7986 -4.1571 14.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8098 -3.3064 14.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7569 -5.8524 15.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1286 -5.4504 16.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4964 -3.4396 15.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9791 -2.4527 14.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 3 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DEWHOC
|
|
RDKit 3D
|
|
DEWHOC
|
|
29 31 0 0 0 0 0 0 0 0999 V2000
|
|
-8.4015 -5.5962 14.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5612 -6.0213 15.3569 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7865 -4.9580 18.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9065 -6.9417 17.9681 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0788 -3.1885 16.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1979 -0.6712 12.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1685 -2.1628 10.6489 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2548 -5.8111 17.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1155 -5.2549 16.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5966 -3.8864 15.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4709 -3.4527 14.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9486 -2.1892 14.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8032 -1.8406 12.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7925 -0.8796 10.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2167 -2.6912 11.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7413 -3.9382 12.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8606 -4.3545 13.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7754 -6.5857 13.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8296 -7.4235 12.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0358 -4.0772 18.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4133 -1.5131 14.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6768 -0.8045 10.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0837 -0.0919 10.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2917 -4.5589 11.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0993 -6.1116 12.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1406 -7.2565 13.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3513 -8.1782 11.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4750 -6.8091 11.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4692 -7.9407 13.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 18 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 9 2 0 0 0 0
|
|
3 20 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
4 8 2 0 0 0 0
|
|
5 10 2 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 17 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 24 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
18 26 1 0 0 0 0
|
|
18 25 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
19 29 1 0 0 0 0
|
|
19 28 1 0 0 0 0
|
|
19 27 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DEXCIS
|
|
RDKit 3D
|
|
DEXCIS
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
-8.1558 -7.9812 15.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4079 -7.0761 14.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5575 -6.0826 14.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5394 -5.4495 13.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6422 -6.5480 13.3908 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0682 -5.2979 15.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0437 -4.2114 14.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7870 -6.1920 16.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9404 -3.9958 13.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2890 -2.9264 12.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7793 -1.6364 12.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8943 -1.3749 13.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5193 -2.4024 14.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0340 -3.6893 14.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3869 -6.5876 13.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8892 -5.5702 12.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6934 -6.7884 13.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2459 -4.8688 15.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5759 -3.4654 14.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8941 -4.6422 14.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4560 -3.6982 15.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9795 -3.1043 11.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0739 -0.8389 11.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4946 -0.3740 13.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8236 -2.2073 15.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7185 -4.4747 15.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9528 -5.7324 16.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 15 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
8 27 1 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DEXGIW
|
|
RDKit 3D
|
|
DEXGIW
|
|
24 25 0 0 0 0 0 0 0 0999 V2000
|
|
-8.2277 -6.1726 15.7936 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6074 -7.4916 15.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4539 -8.2160 16.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3253 -7.9810 14.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7899 -7.3295 13.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6318 -5.9027 13.4629 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6685 -4.9270 12.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3430 -3.7390 13.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0973 -4.0094 14.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3160 -5.3691 14.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7059 -3.1094 15.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4977 -3.5178 16.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5913 -1.7875 15.2561 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2336 -0.8006 16.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1399 0.3722 15.7852 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8705 -5.7851 16.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2253 -9.0691 14.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3889 -7.7451 14.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4657 -7.4952 12.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7982 -7.7205 13.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9020 -5.1456 11.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2797 -2.7870 12.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7741 -1.4839 14.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0365 -1.1414 17.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 17 1 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DHOADS01
|
|
RDKit 3D
|
|
DHOADS01
|
|
28 30 0 0 0 0 0 0 0 0999 V2000
|
|
-5.9447 -4.4096 16.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7154 -4.3569 15.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5621 -3.0037 15.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4802 -2.3630 15.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2854 -3.6132 14.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3782 -6.0666 14.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.3402 -6.3174 15.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5037 -6.7442 15.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4293 -6.8221 13.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5240 -6.0316 13.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6719 -3.0962 16.7187 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9476 -5.1302 16.3326 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2039 -1.0248 15.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5502 -2.5504 14.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8210 -4.7275 14.8299 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1448 -6.2445 13.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3647 -6.1533 11.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2670 -4.9552 17.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4070 -0.6398 16.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7978 -0.4689 15.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1569 -3.6310 13.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5550 -6.7889 14.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1016 -6.1929 16.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3666 -7.0253 16.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4216 -7.8631 13.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.4718 -4.9648 13.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.5197 -6.4022 13.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4244 -5.9659 11.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 12 2 0 0 0 0
|
|
1 18 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
2 15 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
4 11 2 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
5 14 2 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 24 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 26 1 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
17 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DICYOD
|
|
RDKit 3D
|
|
DICYOD
|
|
26 25 0 0 0 0 0 0 0 0999 V2000
|
|
-5.3017 -4.4374 12.0818 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4460 -6.9125 14.9568 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.6838 -6.0378 15.0234 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9036 -3.9699 16.7445 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6538 -6.6977 12.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1441 -3.5388 15.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0152 -3.9274 14.2461 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2612 -3.3176 14.5490 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1942 -5.7650 12.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2990 -5.6696 14.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8010 -4.2971 14.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0257 -3.7177 15.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4410 -3.0633 15.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.2297 -4.3452 15.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4489 -3.1014 13.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0152 -1.6973 12.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.0928 -2.3276 14.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1695 -2.6095 16.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6310 -5.1052 16.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-13.1160 -4.1443 16.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.5624 -4.7706 14.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8888 -3.8436 12.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5014 -3.2438 12.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9551 -1.5315 12.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1709 -1.5374 11.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5897 -0.9410 13.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
5 9 2 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 12 2 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
14 21 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
16 24 1 0 0 0 0
|
|
16 25 1 0 0 0 0
|
|
16 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DIGLEK
|
|
RDKit 3D
|
|
DIGLEK
|
|
40 42 0 0 0 0 0 0 0 0999 V2000
|
|
-12.2740 -0.2105 12.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0721 0.3004 12.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1514 -3.4053 15.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1428 -5.7772 16.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2780 -8.3683 15.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5727 -6.7025 15.0586 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-5.1766 -5.3404 16.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8293 -2.7836 13.5912 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6307 -5.5922 15.6063 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-11.2425 -0.3728 12.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7031 -1.3314 13.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3582 -0.6384 13.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2506 -1.3136 12.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5581 -2.4191 13.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9812 -2.1886 14.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3490 -3.2237 15.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2742 -4.4979 14.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8134 -4.7368 13.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4475 -3.6968 12.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5502 -3.7180 14.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6761 -5.1562 14.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9468 -6.1006 14.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0070 -7.4497 14.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8037 -7.8868 13.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.5591 -6.9600 12.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4996 -5.5989 13.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1032 -1.0759 14.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9520 -0.0883 14.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4948 -0.5719 12.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6672 -1.7089 11.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0195 -1.2026 15.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.9257 -3.0211 16.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7580 -5.7214 13.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8606 -3.8973 11.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.8430 -8.9441 13.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.2009 -7.3012 12.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.1259 -4.9139 12.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1091 -3.0853 12.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7830 -7.8502 15.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3327 -4.8389 16.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 2 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
3 20 2 0 0 0 0
|
|
4 22 1 0 0 0 0
|
|
4 40 1 0 0 0 0
|
|
5 23 1 0 0 0 0
|
|
5 39 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
7 9 2 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 38 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 28 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
13 30 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
16 17 2 0 0 0 0
|
|
16 32 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
18 33 1 0 0 0 0
|
|
19 34 1 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
21 22 2 0 0 0 0
|
|
21 26 1 0 0 0 0
|
|
22 23 1 0 0 0 0
|
|
23 24 2 0 0 0 0
|
|
24 25 1 0 0 0 0
|
|
24 35 1 0 0 0 0
|
|
25 26 2 0 0 0 0
|
|
25 36 1 0 0 0 0
|
|
26 37 1 0 0 0 0
|
|
M CHG 1 6 -1
|
|
M CHG 1 9 1
|
|
M END
|
|
$$$$
|
|
DILCOQ
|
|
RDKit 3D
|
|
DILCOQ
|
|
32 32 0 0 0 0 0 0 0 0999 V2000
|
|
-9.5953 -5.6157 16.2183 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2747 -6.4347 15.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5412 -7.6132 15.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5355 -5.3410 14.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7817 -4.4310 15.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6022 -3.8585 14.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8606 -3.1012 15.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1497 -2.9065 16.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6254 -2.5355 14.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8254 -1.6691 15.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0653 -1.6669 13.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7406 -3.6923 14.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1705 -5.2166 13.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8378 -6.3690 12.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2690 -3.9041 12.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1735 -5.8162 17.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4071 -3.6781 15.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4293 -0.8354 16.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.9324 -1.2475 15.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4980 -2.2535 16.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2042 -1.1985 13.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5958 -2.2554 13.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7443 -0.8705 14.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4642 -4.3501 15.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2551 -4.3104 13.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.8177 -3.3210 14.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7463 -7.3086 13.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.9053 -6.1640 12.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.3898 -6.5195 11.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7839 -3.0892 13.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7902 -3.9794 11.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3187 -3.6285 12.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 13 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
12 26 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
15 32 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DIPDAH10
|
|
RDKit 3D
|
|
DIPDAH10
|
|
29 31 0 0 0 0 0 0 0 0999 V2000
|
|
-12.6778 -4.7440 13.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9951 -1.9977 13.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5675 -4.2774 14.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4652 -1.3323 14.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4576 -3.4955 16.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7987 -4.1744 13.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9180 -3.2706 13.8214 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3624 -6.5505 12.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6508 -3.1806 13.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4828 -4.5142 13.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6035 -5.6502 13.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2887 -5.4471 13.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4565 -3.6821 13.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6187 -2.2018 13.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6580 -1.9495 14.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3071 -3.3325 15.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0663 -3.7322 16.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6137 -6.7364 13.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8992 -7.4896 12.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8462 -6.2908 11.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0918 -6.6063 13.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0489 -3.8431 12.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4103 -1.5772 12.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0557 -1.2750 15.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2359 -3.4106 15.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6995 -3.1507 17.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9220 -4.7980 16.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.9509 -1.9969 13.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8903 -3.8212 17.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 2 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
4 28 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 29 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
7 9 2 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 25 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DIVVEJ
|
|
RDKit 3D
|
|
DIVVEJ
|
|
14 13 0 0 0 0 0 0 0 0999 V2000
|
|
-9.3136 -4.7915 12.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8103 -4.7799 13.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8895 -3.7731 14.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.0413 -5.2302 13.6988 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.1275 -4.2814 14.5108 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3423 -3.3251 15.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1718 -3.6952 13.3742 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-11.5903 -5.6063 12.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4738 -5.2313 14.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6107 -4.3095 15.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8288 -3.3533 16.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4064 -2.9373 15.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5861 -4.0363 12.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2367 -3.3173 13.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
M CHG 1 7 1
|
|
M END
|
|
$$$$
|
|
DIXJEZ
|
|
RDKit 3D
|
|
DIXJEZ
|
|
22 23 0 0 0 0 0 0 0 0999 V2000
|
|
-8.3486 -2.6857 13.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7951 -3.3774 12.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5435 -4.6831 12.1670 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-7.8858 -5.3352 13.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4609 -4.7204 14.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7083 -3.3188 14.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2728 -2.5686 15.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6810 -5.6696 15.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2555 -6.8112 14.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7600 -6.6596 13.6170 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4680 -1.1424 15.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6753 -3.1776 16.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5325 -2.8213 11.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1221 -5.1405 11.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2803 -7.7687 15.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3809 -7.4097 13.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5111 -0.6394 14.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9230 -0.6681 16.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1330 -0.9546 14.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8159 -3.6251 17.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4432 -3.9413 16.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.1033 -2.4394 17.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 16 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
M CHG 1 3 1
|
|
M END
|
|
$$$$
|
|
DIYPOQ
|
|
RDKit 3D
|
|
DIYPOQ
|
|
34 35 0 0 0 0 0 0 0 0999 V2000
|
|
-7.8371 -7.1633 15.1967 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5970 -7.9321 14.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7130 -7.3863 12.8964 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-8.0732 -6.0485 12.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7432 -3.9018 13.8076 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-8.3652 -3.0281 15.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8054 -3.7638 16.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4027 -5.1766 16.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3305 -5.2780 13.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2045 -5.8484 15.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2480 -9.2138 14.2418 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1608 -5.5504 11.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0935 -1.6785 14.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4306 -2.0003 14.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0600 -0.7599 16.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7413 -0.8028 16.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4324 0.6774 15.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7281 -7.6217 16.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5339 -7.9370 12.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7743 -3.8080 13.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3812 -3.4737 12.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2749 -2.9124 15.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8949 -3.7228 16.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3610 -3.2877 17.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3322 -5.6551 17.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0621 -9.8129 13.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1502 -9.6627 15.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6057 -1.1768 13.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9250 -1.1610 14.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7546 -1.1259 16.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6520 -0.0818 17.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7315 1.0992 14.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4459 0.7475 15.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.3742 1.3108 16.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 18 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 19 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 12 2 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
11 26 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
15 17 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 31 1 0 0 0 0
|
|
17 34 1 0 0 0 0
|
|
17 33 1 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
M CHG 1 3 1
|
|
M CHG 1 5 1
|
|
M END
|
|
$$$$
|
|
DIYPUW
|
|
RDKit 3D
|
|
DIYPUW
|
|
16 17 0 0 0 0 0 0 0 0999 V2000
|
|
-8.8839 -2.7275 14.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8840 -3.9575 14.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8919 -4.7479 14.9115 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5622 -4.3757 16.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.2764 -4.3755 14.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6989 -5.2017 16.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2481 -3.4337 16.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.9272 -5.2013 14.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4729 -3.4333 14.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8762 -4.7479 13.7983 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2058 -4.3754 12.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4916 -4.3756 13.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0692 -5.2012 11.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5199 -3.4332 12.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8409 -5.2016 14.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2951 -3.4336 14.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
12 15 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DOCWUN
|
|
RDKit 3D
|
|
DOCWUN
|
|
26 26 0 0 0 0 0 0 0 0999 V2000
|
|
-9.3739 -2.9854 15.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4772 -2.2687 15.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1226 -7.3511 14.6821 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8400 -4.7412 14.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2549 -3.2348 14.5250 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2580 -6.3262 15.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.4157 -1.9222 13.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5566 -3.6017 14.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6795 -3.1635 13.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9780 -3.8946 12.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2237 -5.0718 12.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2020 -5.4458 12.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.7148 -5.1287 14.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8715 -3.9937 15.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7732 -3.8961 16.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.1013 -1.7640 14.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6539 -8.1505 14.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.8855 -2.0464 14.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.2059 -1.6751 13.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7313 -1.0686 14.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.7860 -3.6123 11.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4778 -5.6267 11.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5932 -6.3011 12.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7954 -4.2650 17.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.5537 -4.4955 17.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8932 -2.8577 17.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 2 0 0 0 0
|
|
2 16 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 14 2 0 0 0 0
|
|
6 13 2 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DOSNOO
|
|
RDKit 3D
|
|
DOSNOO
|
|
15 15 0 0 0 0 0 0 0 0999 V2000
|
|
-8.5320 -3.5694 14.6979 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.4893 -4.0343 15.9883 S 0 2 0 0 0 0 0 0 0 0 0 0
|
|
-8.2360 -5.2940 15.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6163 -6.3016 16.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4137 -5.0680 16.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9775 -4.9335 14.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.5505 -5.5354 13.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.9235 -4.9403 14.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9982 -2.8219 13.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0513 -2.2053 13.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1566 -2.7699 12.5595 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2345 -3.1702 12.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4428 -2.2067 11.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7486 -4.5904 15.5545 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-9.3199 -3.1389 17.1068 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
2 15 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
M CHG 1 2 2
|
|
M CHG 1 14 -1
|
|
M CHG 1 15 -1
|
|
M END
|
|
$$$$
|
|
DOTNIJ
|
|
RDKit 3D
|
|
DOTNIJ
|
|
18 18 0 0 0 0 0 0 0 0999 V2000
|
|
-9.4403 -6.9646 12.4225 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8865 -4.2357 12.6311 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0183 -5.4276 11.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8854 -4.2348 14.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9931 -5.0472 14.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9925 -5.0455 16.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8832 -4.2333 16.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8406 -5.2705 10.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2712 -5.6735 14.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.2935 -5.6771 16.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.8823 -4.2326 17.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7559 -3.0445 11.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7766 -3.4216 14.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7750 -3.4218 16.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3331 -1.5070 12.4186 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9353 -3.2029 10.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4993 -2.7960 14.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4731 -2.7896 16.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
12 15 2 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DOTVEN
|
|
RDKit 3D
|
|
DOTVEN
|
|
15 15 0 0 0 0 0 0 0 0999 V2000
|
|
-9.5785 -5.8078 14.3740 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2137 -5.4428 13.5259 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9780 -4.1508 13.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9764 -3.1068 13.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5714 -3.3496 14.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8662 -4.5261 15.3123 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6356 -5.9066 13.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.2329 -6.9415 15.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.0311 -3.9148 12.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8399 -2.2610 15.6379 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.2623 -2.4112 16.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.4818 -2.1297 13.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6453 -6.2187 13.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6747 -1.3054 15.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7895 -3.0924 12.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 2 0 0 0 0
|
|
1 7 2 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 9 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DOWDEY
|
|
RDKit 3D
|
|
DOWDEY
|
|
17 17 0 0 0 0 0 0 0 0999 V2000
|
|
-10.3132 -3.9237 12.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5505 -2.9368 12.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9036 -2.9720 14.1071 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9873 -4.1083 14.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7184 -5.1691 14.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.4301 -5.0653 13.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5315 -1.8663 12.1775 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.1052 -4.1793 16.4027 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3108 -2.5570 16.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.8520 -6.3766 15.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9565 -7.3612 15.8293 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.1207 -5.9870 12.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9917 -1.0517 12.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0487 -1.8640 11.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7227 -2.4726 17.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.6355 -2.4324 15.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.0576 -1.7581 16.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 12 2 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
10 11 3 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DOZFON
|
|
RDKit 3D
|
|
DOZFON
|
|
20 19 0 0 0 0 0 0 0 0999 V2000
|
|
1.7744 -2.9960 3.4309 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7912 -3.9910 1.4631 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5061 -1.5977 0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0500 -2.8558 1.1593 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
3.4874 -1.1391 2.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4997 -0.8117 2.5655 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3234 0.2693 2.0963 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
3.2510 -2.2321 1.8681 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
0.9113 -1.7284 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8683 -2.7913 2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6125 0.2388 2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4655 1.5381 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5196 0.0980 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2430 1.0441 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0921 -0.7280 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4037 0.3872 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7060 1.7036 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3730 1.4393 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1530 2.3516 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8222 -0.8317 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 9 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 8 2 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
M CHG 1 4 -1
|
|
M CHG 1 7 1
|
|
M CHG 1 8 1
|
|
M END
|
|
$$$$
|
|
DOZNIP
|
|
RDKit 3D
|
|
DOZNIP
|
|
15 15 0 0 0 0 0 0 0 0999 V2000
|
|
-9.4114 -3.5960 18.1487 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-10.2026 -5.6495 18.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.1605 -3.9228 10.7126 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-8.1666 -5.6442 11.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5971 -4.7015 17.6313 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-8.9377 -5.0350 16.5288 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7859 -3.0475 15.3263 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.7409 -2.7041 14.0078 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.6702 -4.5917 14.2534 N 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-8.8092 -3.5505 12.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.9771 -4.4330 11.4904 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-9.1264 -4.2133 15.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.0559 -3.6710 13.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.9334 -2.6387 11.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.7116 -5.9855 16.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 5 2 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 11 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
7 12 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 13 2 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 13 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
M CHG 1 1 -1
|
|
M CHG 1 3 -1
|
|
M CHG 1 5 1
|
|
M CHG 1 9 -1
|
|
M CHG 1 11 1
|
|
M END
|
|
$$$$
|
|
DUBNET
|
|
RDKit 3D
|
|
DUBNET
|
|
22 24 0 0 0 0 0 0 0 0999 V2000
|
|
-8.0292 -5.0557 12.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8055 -1.9814 15.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6126 -4.1991 13.5521 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.6316 -3.2140 13.4716 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5442 -3.2591 14.5856 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.6152 -5.1915 13.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.0292 -5.9032 15.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.9633 -4.9971 16.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.5059 -3.6896 15.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-11.6057 -4.2750 14.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.3927 -4.2354 12.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-8.2810 -2.6999 14.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.2610 -2.9447 13.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.9906 -5.8177 13.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.6810 -6.9239 15.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-9.5511 -5.1394 17.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-10.7800 -2.9229 16.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.0541 -3.5199 14.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-12.3962 -4.8108 15.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6254 -3.6240 13.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0948 -3.1223 12.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0069 -1.9144 13.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 11 2 0 0 0 0
|
|
2 12 2 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DUJHEV
|
|
RDKit 3D
|
|
DUJHEV
|
|
18 18 0 0 0 0 0 0 0 0999 V2000
|
|
-2.0805 3.5128 8.7379 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9679 4.2603 9.9758 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8196 4.0735 7.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0779 1.8756 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5013 3.1404 8.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7687 1.9879 9.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0730 0.8590 8.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7713 0.7198 8.4857 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1099 -0.5206 8.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8745 -1.7687 8.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0493 -0.6257 7.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9401 1.7096 7.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1280 3.9679 7.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7846 1.9894 9.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5926 -0.0585 9.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7623 -1.8742 8.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2385 -2.6449 8.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1520 -1.7404 9.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 11 2 0 0 0 0
|
|
10 16 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DUKVAG
|
|
RDKit 3D
|
|
DUKVAG
|
|
12 12 0 0 0 0 0 0 0 0999 V2000
|
|
-0.9396 1.4982 9.4356 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9798 -0.4056 8.1673 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-2.3891 0.7029 7.4485 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7306 -1.1153 10.0448 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1062 3.0318 7.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2154 -0.1908 9.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9024 1.7854 8.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2450 -1.3511 7.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1636 -0.7966 10.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9207 -2.0938 9.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7208 3.8518 8.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.6675 3.2123 6.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
2 6 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
M CHG 1 2 1
|
|
M END
|
|
$$$$
|
|
DUPHEB
|
|
RDKit 3D
|
|
DUPHEB
|
|
24 24 0 0 0 0 0 0 0 0999 V2000
|
|
4.2172 3.0927 4.6302 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0056 -0.0625 1.4358 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2299 2.6314 2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2765 2.1628 3.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6278 0.2680 3.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4686 -0.3375 3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6556 -1.1693 3.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9833 -1.4133 5.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1220 -0.8291 5.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9333 0.0035 4.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5281 3.7373 4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4513 2.0877 0.9652 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
3.3991 1.1315 2.8079 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6459 1.2696 0.5002 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
6.4512 2.5112 0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9280 3.4314 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2324 -1.6266 3.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3558 -2.0606 5.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3887 -1.0240 6.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8297 0.4114 5.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3595 4.4326 5.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3824 4.2763 3.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7924 2.9331 4.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3586 0.8760 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 15 2 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
M CHG 1 12 1
|
|
M CHG 1 14 -1
|
|
M END
|
|
$$$$
|
|
DUVXIB
|
|
RDKit 3D
|
|
DUVXIB
|
|
17 18 0 0 0 0 0 0 0 0999 V2000
|
|
2.8266 1.4406 7.8138 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0248 1.8898 9.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5268 1.1035 10.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8684 -0.0710 9.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6853 -0.4963 8.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1862 0.2895 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0196 -1.6596 8.4744 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8381 -1.8709 9.7922 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3231 -0.9554 10.6562 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6245 2.9500 9.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6955 1.5086 11.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0781 0.0057 6.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1976 2.0294 7.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2614 0.7378 12.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2349 2.4562 11.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7101 1.6269 11.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3482 -2.6989 10.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 10 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 9 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 7 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 12 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DUWKUB
|
|
RDKit 3D
|
|
DUWKUB
|
|
21 21 0 0 0 0 0 0 0 0999 V2000
|
|
9.6305 -3.1361 1.5952 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3809 -2.7733 -0.2316 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4911 -5.0954 1.5417 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9190 2.0773 2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8087 0.2489 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5063 -2.2033 3.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6811 -1.2810 2.7856 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7119 1.5680 1.8707 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7785 1.0668 2.7177 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1023 -0.0736 2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1072 -2.5008 2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9915 -2.9861 2.9312 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8659 -3.3637 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8217 -0.6066 1.6975 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4247 -2.8917 4.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0492 -2.2767 5.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7676 -3.8497 5.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6165 -3.0515 3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8272 -1.5755 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9439 -0.2659 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6904 -1.2591 2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 8 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 17 1 0 0 0 0
|
|
15 18 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DUXTIZ
|
|
RDKit 3D
|
|
DUXTIZ
|
|
12 11 0 0 0 0 0 0 0 0999 V2000
|
|
2.2033 1.7007 4.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9302 1.7399 3.3425 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3041 1.3281 2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0390 1.3333 4.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8980 2.0514 3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4015 1.0821 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9833 2.1701 5.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2564 2.1308 6.8927 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1477 2.5374 5.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8826 2.5427 8.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2886 1.8193 6.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7851 2.7886 7.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 2 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
DUXWUO
|
|
RDKit 3D
|
|
DUXWUO
|
|
29 30 0 0 0 0 0 0 0 0999 V2000
|
|
5.5823 2.3946 20.2026 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9820 3.8275 19.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1359 3.4335 17.8531 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8483 2.2747 17.6016 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1523 1.6923 18.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7542 5.0839 19.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1405 6.0712 20.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8318 7.2295 20.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1468 7.4170 20.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7728 6.4478 19.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0837 5.2891 19.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5146 4.1404 16.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7829 3.6430 15.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7714 5.0994 17.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0650 0.1579 18.8580 S 0 2 0 0 0 0 0 0 0 0 0 0
|
|
8.1681 0.4125 19.8453 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7947 0.1947 17.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9120 3.9658 19.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1128 5.9491 20.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3425 7.9868 21.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6838 8.3190 20.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8000 6.5931 19.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5978 4.5468 18.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3562 2.6446 15.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8593 3.6154 15.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3200 4.3201 14.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4862 -0.6469 17.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0120 0.0897 16.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3471 1.1258 17.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 18 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 14 2 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 17 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
17 28 1 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
M CHG 1 15 2
|
|
M END
|
|
$$$$
|
|
DUXXAV
|
|
RDKit 3D
|
|
DUXXAV
|
|
30 31 0 0 0 0 0 0 0 0999 V2000
|
|
9.5455 15.6961 4.1523 S 0 2 0 0 0 0 0 0 0 0 0 0
|
|
10.7407 15.9509 5.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.0212 16.7485 6.4877 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8645 17.3780 6.0935 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5122 16.9716 4.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.9984 16.6142 4.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.1127 15.8181 4.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.2732 16.3901 4.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.3366 17.7636 3.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.2410 18.5675 4.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.0786 17.9989 4.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4863 16.8395 7.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6784 17.7153 8.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.4851 16.2404 8.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0390 17.7081 4.1616 S 0 2 0 0 0 0 0 0 0 0 0 0
|
|
7.3149 17.7186 2.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9774 16.2853 4.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8021 14.4126 4.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.9801 14.9790 5.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2418 18.6556 4.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.2928 19.6403 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.2417 18.2083 3.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.1299 15.7631 3.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.0893 14.7417 4.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6294 18.7340 8.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6691 17.3100 8.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.1553 17.7461 9.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9656 16.5226 4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3333 15.4053 3.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9591 16.0894 5.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 18 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 19 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 14 2 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 17 1 0 0 0 0
|
|
17 28 1 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
M CHG 1 1 2
|
|
M CHG 1 15 2
|
|
M END
|
|
$$$$
|
|
FACMIF
|
|
RDKit 3D
|
|
FACMIF
|
|
27 29 0 0 0 0 0 0 0 0999 V2000
|
|
6.6604 2.2204 1.7282 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4453 0.2937 4.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7698 2.3533 3.2388 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9899 3.4876 3.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8289 1.3558 4.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0394 1.6532 5.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9637 4.2414 2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1865 5.5218 2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6997 3.8005 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7716 3.2203 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2316 1.8865 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5685 1.1490 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1477 1.5091 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6368 2.6815 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9748 1.7296 5.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1790 0.8424 6.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3889 2.5842 5.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3350 5.4195 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8207 5.7622 3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8303 6.3325 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4028 4.5623 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9827 3.8956 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6936 1.9809 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5537 1.3991 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5102 0.0838 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8529 0.8952 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8805 3.1943 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
2 5 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
4 7 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FADMIG
|
|
RDKit 3D
|
|
FADMIG
|
|
16 17 0 0 0 0 0 0 0 0999 V2000
|
|
-1.9788 2.3436 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0125 1.3584 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1734 1.6791 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6711 2.9496 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2269 3.7266 2.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9376 4.8988 2.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0492 5.2527 2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4728 4.4390 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7804 3.2707 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7808 1.0526 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.9098 2.1145 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8976 0.5581 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6345 3.4334 3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6286 5.5492 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5822 6.1774 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3179 4.7302 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 10 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 9 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FAHSUC
|
|
RDKit 3D
|
|
FAHSUC
|
|
26 27 0 0 0 0 0 0 0 0999 V2000
|
|
1.6505 4.2045 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2910 5.5100 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1407 6.5572 0.0342 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
3.4525 6.2679 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8687 4.9337 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9600 3.9024 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2596 4.8931 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7461 6.1993 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6214 7.0524 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9182 6.5205 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7247 8.4815 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6224 7.9190 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3702 2.5885 0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3931 1.5258 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9854 8.4405 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9064 0.5594 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5294 7.9059 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7079 1.5254 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2552 8.9018 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8524 4.0750 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2215 5.7080 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7733 8.7923 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2537 2.3447 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2362 8.8603 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9610 8.3985 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8174 1.6154 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 10 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 15 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
M CHG 1 3 1
|
|
M END
|
|
$$$$
|
|
FAJWIW
|
|
RDKit 3D
|
|
FAJWIW
|
|
18 18 0 0 0 0 0 0 0 0999 V2000
|
|
2.8249 5.8257 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1067 5.3821 3.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1764 2.0795 2.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6099 3.7591 3.1814 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0138 5.7056 4.3025 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4517 3.9753 3.9705 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1183 7.1220 5.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9608 4.9779 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8649 1.5230 2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8440 5.1908 4.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3604 3.3095 3.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2990 3.2081 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9026 7.0587 6.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4058 7.8074 4.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2103 7.5067 6.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8623 0.5364 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6199 1.4012 4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1231 2.1499 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 8 2 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 10 2 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FAMYUN
|
|
RDKit 3D
|
|
FAMYUN
|
|
12 12 0 0 0 0 0 0 0 0999 V2000
|
|
-0.0295 2.1529 5.7552 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0456 3.5520 6.9901 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9252 3.5819 8.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7708 2.7511 8.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6977 4.8468 8.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4298 5.5512 8.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7738 4.6434 6.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6509 4.8889 6.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4192 4.6060 9.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6110 5.4491 8.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3036 5.6824 8.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1119 6.5255 7.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FAPLUD
|
|
RDKit 3D
|
|
FAPLUD
|
|
13 13 0 0 0 0 0 0 0 0999 V2000
|
|
3.2763 1.0470 2.1764 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7158 0.4376 0.7340 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4439 2.4847 2.2545 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4177 2.2697 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6274 2.9877 1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8862 1.0390 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1881 1.3587 2.0987 S 0 5 0 0 0 0 0 0 0 0 0 0
|
|
2.7304 0.1659 3.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0669 4.0732 1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5419 0.4974 -1.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0384 -0.4826 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5738 3.0153 3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7961 2.6862 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 2 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 9 2 0 0 0 0
|
|
6 10 2 0 0 0 0
|
|
M CHG 1 7 -1
|
|
M END
|
|
$$$$
|
|
FARWEA
|
|
RDKit 3D
|
|
FARWEA
|
|
12 11 0 0 0 0 0 0 0 0999 V2000
|
|
0.2266 0.6944 12.1872 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7881 2.1929 10.1170 S 0 5 0 0 0 0 0 0 0 0 0 0
|
|
0.3018 3.2662 12.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2639 5.0389 10.8871 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7769 2.1344 11.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5134 4.5095 11.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1540 5.5077 12.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3946 6.0231 10.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7143 4.3637 10.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7363 4.9986 13.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8201 6.1506 12.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6102 6.1267 13.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 2 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 6 2 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M END
|
|
$$$$
|
|
FASGUB
|
|
RDKit 3D
|
|
FASGUB
|
|
15 14 0 0 0 0 0 0 0 0999 V2000
|
|
1.5211 0.3240 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4134 1.3147 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0764 1.1305 -1.5057 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2773 -0.8058 0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5295 -1.7521 1.2972 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8942 0.3178 1.7506 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0264 1.3602 2.1117 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2783 2.0537 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4219 0.7262 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8170 -0.7502 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7366 -2.6623 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3727 -1.4792 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9775 -0.5434 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4648 2.2411 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8049 1.3054 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FATLIV
|
|
RDKit 3D
|
|
FATLIV
|
|
35 37 0 0 0 0 0 0 0 0999 V2000
|
|
-1.8288 -1.7261 9.7779 P 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-1.1264 -2.1002 11.0541 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-0.8439 1.0471 10.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8150 5.0229 7.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9606 -0.6195 8.8592 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3644 -1.1307 9.9144 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9723 -2.9859 8.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5659 0.5993 9.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2180 1.4344 8.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0573 0.8660 7.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7689 1.6909 6.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6492 3.0775 6.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8307 3.6553 7.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1172 2.8304 8.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.2209 -1.6394 10.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.6665 -0.2427 11.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9427 -4.0204 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3226 -4.3031 9.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0489 5.6610 8.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8160 -0.8963 7.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1922 -0.2091 7.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4255 1.2590 5.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2083 3.7179 5.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5285 3.2424 9.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2651 -1.7661 10.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.8037 -2.3782 11.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8694 -0.0319 11.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3245 0.5866 10.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1302 -3.9300 9.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6773 -4.4230 7.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4492 -4.4022 10.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.9988 -4.8877 8.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1642 6.7420 8.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0155 5.4257 8.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4175 5.3993 9.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
3 8 2 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 19 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
18 31 1 0 0 0 0
|
|
18 32 1 0 0 0 0
|
|
19 33 1 0 0 0 0
|
|
19 34 1 0 0 0 0
|
|
19 35 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M CHG 1 2 -1
|
|
M END
|
|
$$$$
|
|
FBATNB
|
|
RDKit 3D
|
|
FBATNB
|
|
32 32 0 0 0 0 0 0 0 0999 V2000
|
|
3.2405 1.3280 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9936 1.8837 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1969 0.5079 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8703 -0.6193 3.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5294 -0.9505 3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5309 -0.1597 2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9011 0.9611 1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6798 2.5201 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5156 1.8472 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6855 4.0143 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6232 3.1272 1.4876 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6648 -1.2136 3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8566 2.3047 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1521 2.0479 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4763 -0.3860 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5649 2.3454 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6618 1.8931 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4180 0.7901 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5335 4.5389 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7715 4.5108 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7535 4.1532 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9876 0.8012 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5336 2.4303 0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6166 0.7750 2.1878 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
2.1688 -2.1202 4.0776 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
0.8009 1.7929 1.4643 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
6.2229 0.1911 1.2818 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
6.1201 1.4855 3.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0927 -2.8158 4.5170 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
0.9650 -2.3341 4.2664 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0559 1.2336 0.7671 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
0.7778 2.9724 1.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 23 1 0 0 0 0
|
|
1 7 2 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 22 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 24 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 25 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 26 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
24 28 2 0 0 0 0
|
|
24 27 1 0 0 0 0
|
|
25 30 2 0 0 0 0
|
|
25 29 1 0 0 0 0
|
|
26 32 2 0 0 0 0
|
|
26 31 1 0 0 0 0
|
|
M CHG 1 24 1
|
|
M CHG 1 25 1
|
|
M CHG 1 26 1
|
|
M CHG 1 27 -1
|
|
M CHG 1 29 -1
|
|
M CHG 1 31 -1
|
|
M END
|
|
$$$$
|
|
FECXEQ
|
|
RDKit 3D
|
|
FECXEQ
|
|
24 24 0 0 0 0 0 0 0 0999 V2000
|
|
4.7978 3.0082 4.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3207 2.9087 4.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7591 1.5476 4.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2629 0.8454 5.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3742 1.1521 6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7587 1.0992 3.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2318 1.8619 2.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0467 -0.2245 4.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4399 2.2539 7.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3786 2.0803 6.3154 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7094 2.6442 5.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6502 3.9245 4.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1029 3.4622 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6585 0.0390 6.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5648 0.5773 7.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9084 2.6416 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2665 2.3183 2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0866 1.1834 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4619 -0.8648 4.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0984 -0.8004 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0082 -0.0515 4.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0280 2.2269 8.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9409 3.2207 7.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1863 1.4588 7.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 11 2 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 12 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 6 2 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FEGSEP
|
|
RDKit 3D
|
|
FEGSEP
|
|
18 18 0 0 0 0 0 0 0 0999 V2000
|
|
-0.6621 1.1573 7.7687 P 0 3 0 0 0 0 0 0 0 0 0 0
|
|
0.8878 1.0346 7.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3207 0.4486 6.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1270 2.5634 7.9421 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-4.0675 0.5505 10.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3340 -0.2381 9.3201 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9258 0.0218 9.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5178 0.5830 10.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7755 1.2937 10.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8841 0.5154 10.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2961 0.1581 7.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3549 1.0711 5.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4248 -0.9279 8.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.9223 -0.7656 8.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3469 1.2504 10.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2762 -0.2388 11.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8167 2.3324 10.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8610 1.2510 12.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
5 10 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M CHG 1 4 -1
|
|
M END
|
|
$$$$
|
|
FEHDAX
|
|
RDKit 3D
|
|
FEHDAX
|
|
14 14 0 0 0 0 0 0 0 0999 V2000
|
|
0.6765 2.6769 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1918 3.4850 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6974 3.0286 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3934 2.0289 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6229 2.8612 3.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2534 2.8407 4.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8219 2.3516 2.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0243 4.5230 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0644 2.2594 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4173 3.7673 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6116 2.0125 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1666 1.4935 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1215 2.3615 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4093 1.9216 3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FEJJEJ
|
|
RDKit 3D
|
|
FEJJEJ
|
|
25 26 0 0 0 0 0 0 0 0999 V2000
|
|
1.4147 6.0776 0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9262 5.5150 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1020 4.2260 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0233 4.6690 -2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0363 5.8795 -1.5878 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8560 3.1975 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6196 2.1619 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2790 3.8696 -2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3513 4.5758 -3.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3951 4.4579 -4.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3729 5.1294 -5.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3137 5.9248 -4.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.2787 6.0493 -3.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3020 5.3791 -2.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5530 6.7405 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3869 4.8611 -3.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5607 1.3119 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3337 2.1321 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6275 3.7052 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1182 2.8714 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6695 3.8404 -5.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.4020 5.0310 -6.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.0758 6.4459 -5.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.0146 6.6673 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2901 5.4855 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 6 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FELYIE
|
|
RDKit 3D
|
|
FELYIE
|
|
20 20 0 0 0 0 0 0 0 0999 V2000
|
|
2.2734 1.8277 2.5860 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9526 1.2775 1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5417 1.0630 -2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5107 0.4324 0.6107 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5795 1.2889 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9210 1.7292 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4504 2.5485 3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8514 2.5946 2.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1050 1.8047 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3190 -0.1842 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6347 0.7318 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8913 3.0548 3.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5839 3.1368 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0056 1.5300 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4040 0.1861 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2762 1.5441 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6239 -0.4710 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6665 -1.0945 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2874 1.6633 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7732 0.2251 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FELYUQ
|
|
RDKit 3D
|
|
FELYUQ
|
|
25 25 0 0 0 0 0 0 0 0999 V2000
|
|
6.7194 3.6252 2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8907 2.7061 3.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4917 2.8011 3.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8897 3.8253 2.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7031 4.7506 1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0984 4.6508 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4078 3.9703 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9299 4.8545 1.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5238 3.0197 3.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1387 3.5467 2.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8246 4.5310 2.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9268 2.6871 3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5189 1.7714 4.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4150 2.9336 3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3007 1.8853 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9042 2.0561 3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2579 5.5623 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6861 5.4066 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7388 3.0774 4.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4774 3.3044 3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6559 2.0002 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8446 4.1096 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.7454 2.7974 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6553 3.9444 3.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.9510 2.2193 4.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 15 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FENHAH
|
|
RDKit 3D
|
|
FENHAH
|
|
17 17 0 0 0 0 0 0 0 0999 V2000
|
|
-1.6389 0.8500 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1759 -0.3348 1.0854 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0913 -1.1959 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0937 -0.6376 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7968 0.7202 -0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9500 2.1451 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1046 2.2884 1.2989 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5935 3.2015 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0622 4.5359 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1849 -2.6429 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4609 3.0030 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7329 5.1963 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0692 4.5418 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9852 4.8672 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3336 -2.9855 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1905 -3.2003 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.1023 -2.8765 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 2 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
10 16 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FENJIR
|
|
RDKit 3D
|
|
FENJIR
|
|
31 32 0 0 0 0 0 0 0 0999 V2000
|
|
2.2276 3.3219 5.1945 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3843 4.8989 5.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9338 5.8910 4.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2167 5.1136 3.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2771 4.8832 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0243 5.8448 1.8367 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5076 3.6380 1.7810 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7350 3.0294 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0463 3.9306 3.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4115 4.3288 3.9477 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7511 3.1516 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5161 1.5416 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0748 5.3001 3.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3096 3.2153 4.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5581 5.2230 6.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3100 4.7463 5.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8649 6.3455 4.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2202 6.6972 4.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9373 3.2763 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8779 4.1905 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3990 2.6068 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7266 2.7341 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3928 1.0992 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3299 0.9830 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6398 1.3675 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4283 6.1381 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4820 4.8599 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9193 5.7468 3.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2473 3.5918 4.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5649 2.6251 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8997 2.5331 4.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 15 1 0 0 0 0
|
|
2 16 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
3 18 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 13 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
14 30 1 0 0 0 0
|
|
14 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FENJOX
|
|
RDKit 3D
|
|
FENJOX
|
|
34 34 0 0 0 0 0 0 0 0999 V2000
|
|
8.1139 3.5775 1.7796 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4941 2.9490 1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1363 2.7077 0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2755 2.9647 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2164 3.9802 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5418 2.7084 2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1492 1.6403 3.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3283 0.2661 3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3396 4.0474 3.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2683 2.2642 2.1015 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0260 1.9306 2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6545 1.8056 4.2212 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0861 1.7023 1.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8563 0.9438 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2022 2.2838 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9031 3.3386 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8495 4.9998 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2349 3.8998 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5346 1.5222 4.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1277 1.9746 4.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3722 -0.1564 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9972 0.3075 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7679 -0.4261 3.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2758 4.4263 3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9561 4.8120 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6332 3.9693 4.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3965 2.0992 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9408 0.2629 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0379 1.6490 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6388 0.3448 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5816 1.5164 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8671 3.1515 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2151 2.6155 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7911 2.0170 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 34 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
9 26 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 30 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
15 33 1 0 0 0 0
|
|
15 32 1 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FENJUD
|
|
RDKit 3D
|
|
FENJUD
|
|
28 29 0 0 0 0 0 0 0 0999 V2000
|
|
2.3676 5.0037 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4101 3.8864 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2368 2.5230 0.4031 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6833 4.1313 1.9790 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1367 5.3932 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4056 5.8952 2.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5851 6.0694 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3925 6.4655 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2790 7.9723 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7279 8.4200 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3964 7.3425 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4412 3.2305 3.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1431 2.4450 2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1885 1.3705 4.3416 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8457 5.0418 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5919 6.2462 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5383 5.9581 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2517 8.2007 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2526 8.4547 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1805 8.4420 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8290 9.4162 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4536 7.2424 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3540 7.6334 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2917 2.5488 3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3813 3.8390 4.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7067 3.1237 2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2002 1.8207 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4009 2.3535 5.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 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 8 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FENNUH
|
|
RDKit 3D
|
|
FENNUH
|
|
21 20 0 0 0 0 0 0 0 0999 V2000
|
|
0.5098 5.1431 8.7434 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2643 7.5962 9.9236 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4242 7.5532 7.8805 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7460 6.8526 8.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9419 8.7990 10.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8501 7.1593 10.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8316 8.7248 7.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6647 7.0853 7.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1626 4.9709 7.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9358 8.8452 11.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4374 9.6919 10.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9925 8.8263 10.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2925 8.0057 11.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5109 6.4290 11.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6528 6.7205 10.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8234 8.6055 6.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2049 8.8834 7.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4099 9.6213 7.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2926 7.9340 6.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4579 6.4909 6.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2500 6.4831 7.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FENYIG
|
|
RDKit 3D
|
|
FENYIG
|
|
36 37 0 0 0 0 0 0 0 0999 V2000
|
|
2.9474 8.1551 2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5599 9.1051 3.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6402 7.9017 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7668 6.7329 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3961 6.2865 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5689 6.3151 2.5571 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0412 5.0228 2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5727 5.0099 4.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6192 5.6286 5.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9603 7.0423 4.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2957 7.1129 3.4882 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0873 8.6307 0.4683 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
3.4760 9.2723 -0.3917 N 0 5 0 0 0 0 0 0 0 0 0 0
|
|
2.0979 3.9377 2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3067 4.1263 2.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4820 2.7345 2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2569 1.5315 2.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1544 1.1978 3.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2095 0.4183 2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0539 1.6383 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2023 4.8049 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3474 3.9891 4.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3565 5.5879 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2440 5.6468 6.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5252 5.0110 5.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7971 7.4448 5.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1087 7.7137 5.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6117 0.2085 3.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5804 1.2161 4.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9663 1.9218 3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6744 -0.5547 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5224 0.6410 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5923 0.3367 3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5063 0.6780 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8628 2.3714 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4091 1.9640 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
3 12 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
10 26 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 20 1 0 0 0 0
|
|
17 19 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 30 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
18 28 1 0 0 0 0
|
|
19 33 1 0 0 0 0
|
|
19 32 1 0 0 0 0
|
|
19 31 1 0 0 0 0
|
|
20 36 1 0 0 0 0
|
|
20 35 1 0 0 0 0
|
|
20 34 1 0 0 0 0
|
|
M CHG 1 12 1
|
|
M CHG 1 13 -1
|
|
M END
|
|
$$$$
|
|
FESCAH
|
|
RDKit 3D
|
|
FESCAH
|
|
10 9 0 0 0 0 0 0 0 0999 V2000
|
|
3.8514 0.0000 1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6982 -1.0825 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9246 -1.0364 1.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1734 -2.0529 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3655 1.2746 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4905 -0.1921 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7123 2.3137 1.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4683 1.3053 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9172 -1.2773 1.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9125 0.7476 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
5 7 2 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
6 9 2 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FESMIZ
|
|
RDKit 3D
|
|
FESMIZ
|
|
25 25 0 0 0 0 0 0 0 0999 V2000
|
|
1.7409 7.5653 1.2013 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6403 4.6748 0.9300 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0958 5.9184 3.5140 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1189 6.0109 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6329 5.9324 2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7649 7.8135 4.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1982 7.8235 4.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1777 7.2695 3.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.5183 7.2758 4.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.8849 7.8293 5.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9133 8.3736 6.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5710 8.3707 6.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3859 6.8878 3.5457 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9122 8.7664 4.8674 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0037 4.7070 3.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0142 7.0236 3.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2182 6.0064 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9045 6.8383 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.2754 6.8477 3.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.9289 7.8307 5.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2008 8.7930 7.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8279 8.7729 6.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9497 8.7354 4.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2180 9.5671 5.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8678 4.9530 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 13 2 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FETWOQ
|
|
RDKit 3D
|
|
FETWOQ
|
|
30 32 0 0 0 0 0 0 0 0999 V2000
|
|
2.7998 1.5810 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5459 1.4494 2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4029 2.7051 2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5261 3.7964 2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6638 3.1040 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1196 2.8478 5.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6396 1.4801 4.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3924 3.9026 5.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9997 4.9189 6.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8089 5.6048 7.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6443 4.7503 6.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0513 3.8168 6.0270 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6453 4.3278 1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6849 3.0466 0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3806 0.6381 5.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0278 3.2721 4.9566 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5071 4.9044 7.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8710 1.0044 3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1536 0.5401 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8427 1.4105 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3401 2.5661 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1131 4.6320 3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6285 3.4709 3.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2605 2.6827 6.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6117 4.4062 7.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6216 5.6221 6.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8985 5.6542 8.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6678 6.6127 6.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1577 4.2759 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2646 2.3464 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 18 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 19 1 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
3 21 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 22 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 23 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
6 24 1 0 0 0 0
|
|
7 15 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 16 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
9 26 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
10 28 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 17 2 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
14 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FEVNUP
|
|
RDKit 3D
|
|
FEVNUP
|
|
19 19 0 0 0 0 0 0 0 0999 V2000
|
|
9.5834 7.8396 1.2218 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3876 5.5760 5.3122 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1836 3.7694 3.3614 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3300 3.3064 2.5686 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.0255 2.0335 2.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3014 4.0955 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.7959 3.7852 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6435 5.2926 1.5699 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.8466 5.7276 2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2417 6.8788 2.6264 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6487 4.7332 3.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8931 3.8250 3.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.0273 4.4882 4.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.2665 1.7198 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.9548 2.1305 3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3893 1.2735 3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.7175 5.8950 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6697 2.9725 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.7620 4.8239 5.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FEYLUQ
|
|
RDKit 3D
|
|
FEYLUQ
|
|
19 20 0 0 0 0 0 0 0 0999 V2000
|
|
7.5414 1.2543 5.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7685 1.8422 0.5040 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
5.9089 3.1986 1.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2830 -2.8557 2.0773 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
8.6030 -2.6394 4.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8287 1.8292 4.0307 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0624 0.0247 4.7033 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3818 1.0182 1.7592 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9107 -1.2086 2.5883 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6332 2.0855 1.3522 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
8.6567 -2.2848 2.9763 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
6.3554 -0.1969 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6324 -1.0338 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9093 0.9670 3.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6716 -0.1722 3.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2850 0.0272 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4764 -0.7949 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4870 -1.9950 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4841 -0.5291 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 10 2 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
5 11 2 0 0 0 0
|
|
6 14 2 0 0 0 0
|
|
7 15 2 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 4 -1
|
|
M CHG 1 10 1
|
|
M CHG 1 11 1
|
|
M END
|
|
$$$$
|
|
FEZPOP
|
|
RDKit 3D
|
|
FEZPOP
|
|
10 9 0 0 0 0 0 0 0 0999 V2000
|
|
-3.7935 0.8096 6.5902 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7805 0.7965 9.1866 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-1.7234 0.8049 8.1865 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.1065 0.8029 8.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1291 0.8101 7.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0263 0.8000 9.3933 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3567 0.8020 9.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6207 0.7948 10.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0437 0.7953 10.9895 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0308 0.8084 8.3932 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
7 9 2 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 10 -1
|
|
M END
|
|
$$$$
|
|
FEZRUX
|
|
RDKit 3D
|
|
FEZRUX
|
|
29 31 0 0 0 0 0 0 0 0999 V2000
|
|
-0.1689 2.7879 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1958 1.9969 -2.0845 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5220 2.4309 -2.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9019 1.6229 -4.2811 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5981 1.2088 -4.2613 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5098 0.9372 -3.2948 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7216 2.6984 -3.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2941 2.2113 -3.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2839 1.3643 -3.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5674 2.2277 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9504 1.7400 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3295 1.1253 -2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7278 0.6448 -2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.4494 0.8912 -3.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7663 0.4462 -3.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3766 -0.2598 -2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6698 -0.5267 -1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3524 -0.0811 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8454 2.8931 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2321 0.7379 -5.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2469 2.4761 -4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7293 3.7793 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2391 2.2062 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5975 1.9160 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.9838 1.4353 -4.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3112 0.6479 -4.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.4000 -0.6092 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1410 -1.0888 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.8158 -0.3219 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 19 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
6 9 2 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
17 28 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FIBLIL
|
|
RDKit 3D
|
|
FIBLIL
|
|
29 30 0 0 0 0 0 0 0 0999 V2000
|
|
7.0092 0.5626 15.5325 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8822 1.4056 15.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9032 0.7583 14.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4576 0.5426 13.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7522 -0.2637 13.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7006 0.3423 14.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6037 0.3982 16.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.7229 -0.0897 16.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8731 0.8416 17.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5309 0.5060 18.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8860 0.9166 19.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5959 1.6526 20.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9458 1.9718 20.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5827 1.5574 18.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9203 2.0852 21.5568 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
5.5787 2.7406 22.3767 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
3.7303 1.7702 21.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9853 -0.0848 17.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8412 0.6515 19.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5129 2.5321 20.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6346 1.7919 18.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0221 1.4062 14.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6010 -0.1894 15.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7216 0.0325 12.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6734 1.5160 12.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2300 -0.3043 12.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5146 -1.2947 13.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5661 -0.3104 14.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0726 1.3147 13.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 22 1 0 0 0 0
|
|
3 23 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 24 1 0 0 0 0
|
|
4 25 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 26 1 0 0 0 0
|
|
5 27 1 0 0 0 0
|
|
6 28 1 0 0 0 0
|
|
6 29 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 15 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
14 21 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 17 2 0 0 0 0
|
|
M CHG 1 15 1
|
|
M CHG 1 16 -1
|
|
M END
|
|
$$$$
|
|
FIHXID
|
|
RDKit 3D
|
|
FIHXID
|
|
32 33 0 0 0 0 0 0 0 0999 V2000
|
|
2.1612 9.8888 11.4135 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9895 11.3576 6.7451 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1737 9.1341 5.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4844 13.3871 4.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4086 6.0083 8.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3490 13.0138 9.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4232 9.5473 6.8643 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1354 7.6026 6.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7542 10.8231 6.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4300 8.7924 6.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7098 11.9009 6.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4950 13.1556 6.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7168 7.1070 7.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9173 12.8025 6.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7473 7.9715 8.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2847 13.3953 8.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0544 9.1182 8.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4154 7.4923 9.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6423 8.1506 10.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8386 9.7603 8.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7173 6.4454 9.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1359 7.6512 11.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8834 10.6592 5.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3943 11.8887 7.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1763 11.7757 5.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5726 7.0343 6.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0933 14.0512 6.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6604 13.1161 5.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2735 13.0500 8.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2979 14.4884 7.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5691 13.6008 4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4664 12.0556 9.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 19 1 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
3 10 2 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 31 1 0 0 0 0
|
|
5 13 2 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
6 32 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
8 26 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
11 25 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
15 17 2 0 0 0 0
|
|
15 18 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
17 20 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
18 21 1 0 0 0 0
|
|
19 22 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FIKJAK
|
|
RDKit 3D
|
|
FIKJAK
|
|
23 23 0 0 0 0 0 0 0 0999 V2000
|
|
9.6441 -0.1186 -4.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.9569 0.1638 -4.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.4441 1.3726 -5.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4057 1.9743 -6.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0684 2.1381 -5.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5260 0.8403 -4.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.9803 -0.7022 -3.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8796 3.3102 -6.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.2633 1.1113 -7.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6734 0.1107 -5.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6975 1.2632 -3.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2377 -1.2548 -3.6162 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.8105 -1.3969 -3.5765 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2477 4.3718 -6.9329 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.1540 0.3991 -8.3197 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9925 -0.4333 -6.5471 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0660 1.6298 -2.7495 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.9097 -1.9323 -3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2558 -1.4878 -3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.7574 2.1235 -4.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.3521 1.1084 -5.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3073 2.5669 -6.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2172 2.9034 -4.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 20 1 0 0 0 0
|
|
3 21 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 22 1 0 0 0 0
|
|
5 23 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 13 3 0 0 0 0
|
|
8 14 3 0 0 0 0
|
|
9 15 3 0 0 0 0
|
|
10 16 3 0 0 0 0
|
|
11 17 3 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FIKZOO10
|
|
RDKit 3D
|
|
FIKZOO10
|
|
19 20 0 0 0 0 0 0 0 0999 V2000
|
|
0.9438 3.4601 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1384 2.5679 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3168 2.8926 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4251 4.1107 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3571 5.0051 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8214 4.6819 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1812 3.1107 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8708 3.9118 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9026 1.6425 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7460 1.8654 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2807 3.1133 1.6816 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7562 0.2270 0.7705 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0818 1.6177 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1513 2.1958 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3421 4.3631 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4393 5.9543 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6466 5.3906 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6105 4.9263 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3562 1.1516 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 12 2 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FILGEM
|
|
RDKit 3D
|
|
FILGEM
|
|
25 26 0 0 0 0 0 0 0 0999 V2000
|
|
-0.2136 1.2432 13.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1018 1.5454 13.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5980 -0.6067 14.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1557 -0.9470 14.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6757 -0.0479 13.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7610 2.8206 12.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3086 -2.1979 14.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1691 2.1935 12.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4422 2.1517 11.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3560 3.0569 10.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7262 3.9899 12.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8296 3.1279 13.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9625 0.6254 13.9472 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7492 -3.2046 15.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0015 3.9756 11.5507 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4259 -1.3661 14.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9506 0.8407 14.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7387 -0.2624 13.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5289 2.5989 12.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0675 3.5373 12.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2433 3.3185 13.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9576 1.4363 10.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.6020 3.0677 9.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2645 4.7370 13.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6532 3.1890 14.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
3 16 2 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
7 14 3 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
10 15 2 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FITGIY
|
|
RDKit 3D
|
|
FITGIY
|
|
28 28 0 0 0 0 0 0 0 0999 V2000
|
|
-0.2176 -0.3244 2.2723 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4275 -1.6078 2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8308 -2.1288 2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7446 -2.4928 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8594 -3.9518 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9149 -4.5648 2.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3555 -4.5224 1.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3338 -5.9533 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7579 -6.4342 1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7647 -1.6340 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1045 -1.9049 2.3937 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2457 -0.2095 2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7182 0.6354 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6966 0.3950 3.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0409 -2.8052 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5436 -1.2997 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9661 -2.6492 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0729 -6.3718 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2842 -6.2648 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1857 -6.0059 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3931 -6.1105 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7956 -7.5249 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4122 -2.8750 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7147 -1.1681 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8072 0.7583 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2896 1.6431 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4246 0.1976 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8940 0.8360 3.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 15 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 10 2 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FITTIL
|
|
RDKit 3D
|
|
FITTIL
|
|
19 20 0 0 0 0 0 0 0 0999 V2000
|
|
3.4081 2.0382 0.0818 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9098 1.1861 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0395 0.2048 -0.6017 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
1.6277 0.0686 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1190 0.9256 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0221 1.9278 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5075 0.5082 2.8273 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6986 -0.5518 2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7528 -0.8396 1.2257 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5399 2.8010 2.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5403 -0.6809 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2591 1.3255 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6277 0.9067 3.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1949 3.4934 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3201 2.8070 3.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1005 -1.0661 3.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9825 -0.4142 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8174 -1.7043 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4539 -0.5702 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
M CHG 1 3 1
|
|
M END
|
|
$$$$
|
|
FIVNUT
|
|
RDKit 3D
|
|
FIVNUT
|
|
32 32 0 0 0 0 0 0 0 0999 V2000
|
|
1.9574 3.6600 3.0567 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8990 0.7754 2.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3513 2.8638 -0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9352 1.2538 3.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2048 4.6257 6.2171 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3027 3.4952 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5065 2.8950 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7886 1.4243 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9046 0.7610 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6792 1.5182 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1380 3.6188 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4501 3.6317 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4978 3.0062 4.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8803 3.7798 3.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1459 2.5985 3.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3114 3.9150 5.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2492 -0.6894 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0607 0.9225 3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6565 0.5606 3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0827 4.5589 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7423 1.0966 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4215 4.4339 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7373 2.9774 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0850 4.0472 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0960 4.6539 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9685 2.1016 4.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2968 2.8161 3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9050 4.4501 4.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5497 4.2055 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3108 -1.0696 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2185 -0.8637 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4900 -1.2762 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 15 2 0 0 0 0
|
|
2 8 2 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
4 19 1 0 0 0 0
|
|
5 16 3 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FIVRAD
|
|
RDKit 3D
|
|
FIVRAD
|
|
32 33 0 0 0 0 0 0 0 0999 V2000
|
|
-0.9539 11.5249 4.0561 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5321 7.5529 0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0486 10.4991 3.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0820 8.7907 1.5840 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1225 9.0389 2.2808 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6620 9.7482 2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0937 10.0009 2.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4079 11.0106 3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7221 11.4642 3.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.7492 10.8784 2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.4748 9.8719 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.1620 9.4275 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2232 8.4221 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5410 8.7721 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2180 9.1528 3.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7200 8.8788 3.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3978 9.2580 4.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6909 8.2782 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7655 9.7964 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.9367 12.2511 4.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7741 11.2148 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2857 9.4246 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.9747 8.6381 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9532 9.3545 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6998 7.7112 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0412 10.2150 3.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7632 8.5893 4.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8984 7.8163 3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1758 9.4464 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2657 10.3230 5.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9864 8.6839 5.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4716 9.0536 4.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 13 2 0 0 0 0
|
|
3 6 2 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FODTUN
|
|
RDKit 3D
|
|
FODTUN
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
1.1053 4.4163 8.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1468 4.6451 7.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9851 3.7783 7.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0801 5.8482 7.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9345 6.4264 5.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8497 7.0885 4.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1260 7.9386 6.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5692 7.9070 6.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0859 6.8949 7.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1654 5.7714 5.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7844 6.3553 4.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5627 4.5174 5.6300 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6819 3.8418 5.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2564 3.4314 9.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1035 4.4453 8.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1956 5.1727 9.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0418 6.4350 4.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2325 7.6570 4.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6534 8.6033 5.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5270 8.0902 7.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0397 8.8546 6.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0775 6.5226 7.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1770 7.2549 8.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0471 4.0457 6.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7996 2.8659 5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5856 4.4398 5.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4976 3.7151 3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 14 1 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FOGVIG01
|
|
RDKit 3D
|
|
FOGVIG01
|
|
35 35 0 0 0 0 0 0 0 0999 V2000
|
|
5.3362 1.5975 -1.5375 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7117 0.3057 0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0876 1.5467 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2139 2.6143 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9565 2.5398 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7600 1.4668 2.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5053 1.8066 3.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5434 3.1629 4.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8750 4.0259 2.7201 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2479 0.7278 4.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9021 -0.4088 4.4129 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4744 0.7336 4.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6557 0.6053 5.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3716 1.1957 6.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4518 2.4826 6.9659 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2499 3.2584 8.1192 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5864 3.5464 7.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0526 2.6200 9.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5385 4.7626 8.2837 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8490 0.2983 7.8479 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6067 2.4899 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0373 0.8685 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5339 0.1620 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9011 -0.5071 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3946 3.6763 5.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0259 1.1462 5.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1581 0.1278 5.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8377 0.4544 3.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7914 1.7659 4.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2831 1.1602 5.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3797 -0.4382 5.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2736 4.8952 9.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1921 5.4709 7.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1936 0.6128 8.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7598 -0.7026 7.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 21 1 0 0 0 0
|
|
1 22 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 23 1 0 0 0 0
|
|
2 24 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 26 1 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 28 1 0 0 0 0
|
|
12 29 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 30 1 0 0 0 0
|
|
13 31 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 17 2 0 0 0 0
|
|
16 18 2 0 0 0 0
|
|
16 19 1 0 0 0 0
|
|
19 32 1 0 0 0 0
|
|
19 33 1 0 0 0 0
|
|
20 34 1 0 0 0 0
|
|
20 35 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FOHXEF
|
|
RDKit 3D
|
|
FOHXEF
|
|
26 27 0 0 0 0 0 0 0 0999 V2000
|
|
0.1584 4.8161 4.4243 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1912 3.7746 5.5024 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0864 0.4581 3.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4268 1.6462 3.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5655 1.9807 4.3532 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6470 3.2459 4.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6803 4.0974 4.8893 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4583 3.7409 4.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3504 2.4811 3.8758 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1973 1.8165 3.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7157 0.4273 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6924 2.2864 6.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8136 2.0494 7.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2802 0.8279 8.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7440 -0.2997 3.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6091 1.7491 4.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1589 2.3904 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6659 0.2877 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1522 -0.3708 3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7299 2.4376 6.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6895 1.4156 5.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8435 2.9221 8.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7687 1.8961 7.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6434 0.6714 9.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3107 0.9535 8.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2329 -0.0733 7.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 15 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 16 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FOJPAV
|
|
RDKit 3D
|
|
FOJPAV
|
|
26 28 0 0 0 0 0 0 0 0999 V2000
|
|
1.7262 0.2637 5.2885 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5428 0.2689 5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8355 0.7455 3.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9740 0.8583 3.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6521 1.0154 3.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5069 1.4583 1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3476 1.7159 0.8614 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7571 1.6149 1.3897 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3698 1.0839 3.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4854 0.8207 3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0289 0.9876 3.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9266 0.1600 2.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2627 0.0676 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7242 0.7932 4.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8356 1.6328 4.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4995 1.7256 4.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.1655 0.7202 4.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9356 -0.7418 5.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9938 0.9566 5.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5976 -0.4241 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.9407 -0.5766 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.1777 2.2224 5.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8353 2.3890 5.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.2740 0.8799 5.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5862 -0.2653 4.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7442 1.4823 4.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 18 1 0 0 0 0
|
|
2 19 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 17 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 22 1 0 0 0 0
|
|
16 23 1 0 0 0 0
|
|
17 24 1 0 0 0 0
|
|
17 25 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FONCOA
|
|
RDKit 3D
|
|
FONCOA
|
|
30 31 0 0 0 0 0 0 0 0999 V2000
|
|
6.9681 1.5198 3.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0418 3.7603 2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5426 5.9347 3.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8245 4.4180 3.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.9359 4.4474 6.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.1030 4.8542 6.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6108 6.5906 4.9891 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1960 2.2251 2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1582 6.0876 6.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1760 6.4716 2.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9715 4.2075 4.8424 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.7643 7.4983 6.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7685 7.9842 5.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4610 1.7188 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0559 1.8124 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8370 1.7524 4.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0712 0.4322 3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0652 1.9533 3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.5688 3.3974 4.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2019 4.0189 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9362 4.1992 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3547 5.8802 6.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6461 7.9580 7.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.8156 7.5736 6.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2015 8.6001 4.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8474 8.4343 5.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6209 1.9439 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6155 0.6345 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3600 2.1843 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9450 3.9963 4.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 10 2 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 30 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FORJUR
|
|
RDKit 3D
|
|
FORJUR
|
|
30 31 0 0 0 0 0 0 0 0999 V2000
|
|
15.4749 1.8847 1.4200 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.7919 -0.1289 -0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.4512 0.1914 0.7979 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.3527 1.0706 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.3652 1.2810 -0.9864 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.4205 0.4886 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.1500 0.2428 -2.7214 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.6586 -0.9867 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.7260 -2.2143 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6102 -3.0670 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.4603 -2.7289 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3911 -1.5150 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4686 -0.6129 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.2428 0.7276 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.9469 -2.6727 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.9712 1.2521 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4689 -1.2581 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6094 -3.4056 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6358 -4.0150 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8332 1.5181 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.1953 1.0327 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4701 0.6789 -2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.8539 -2.5345 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.8908 -3.7421 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.0335 -2.1329 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.6043 1.6984 3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.0903 0.1659 3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.9323 1.5172 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.6955 0.7106 -3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.4977 -0.4656 -3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 29 1 0 0 0 0
|
|
7 30 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
14 21 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
16 26 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FOSDIA
|
|
RDKit 3D
|
|
FOSDIA
|
|
29 31 0 0 0 0 0 0 0 0999 V2000
|
|
-4.2852 2.5459 14.3263 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1862 0.8361 15.3039 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.6376 1.2386 12.3972 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6474 0.2795 13.2940 S 0 5 0 0 0 0 0 0 0 0 0 0
|
|
0.7404 2.1840 12.8406 P 0 3 0 0 0 0 0 0 0 0 0 0
|
|
2.2513 2.8766 13.0680 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3937 2.6614 11.2839 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2508 3.1982 13.6910 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0421 4.3241 14.5399 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0708 2.5495 14.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4899 2.1455 12.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2663 2.2631 10.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1450 1.7650 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5991 3.1756 14.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9388 5.2898 14.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2582 4.5436 13.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5964 1.9757 14.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5911 3.3773 14.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7261 1.7814 14.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2889 2.7032 12.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4424 1.0974 12.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4941 3.0361 9.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0607 1.5545 10.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8820 2.1947 9.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2956 0.7186 10.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7277 5.6884 15.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2171 6.1287 13.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6009 5.0183 12.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0675 4.5544 14.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
2 17 1 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
9 14 2 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 17 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
M CHG 1 4 -1
|
|
M CHG 1 5 1
|
|
M END
|
|
$$$$
|
|
FOVHUT
|
|
RDKit 3D
|
|
FOVHUT
|
|
18 18 0 0 0 0 0 0 0 0999 V2000
|
|
-0.6817 7.8477 15.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1765 8.1881 16.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5637 9.3864 16.7237 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1917 9.9540 16.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2182 9.6986 17.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6330 7.4745 16.9447 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9804 6.1810 16.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3333 5.9243 16.8401 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3417 6.1594 17.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8774 6.6683 16.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7448 6.0223 15.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1824 6.8081 14.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6637 6.4405 13.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3538 5.4442 16.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1338 5.2015 14.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2635 5.5281 13.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2740 7.2431 12.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1942 6.2603 12.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 12 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 6 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FOVRUD
|
|
RDKit 3D
|
|
FOVRUD
|
|
34 36 0 0 0 0 0 0 0 0999 V2000
|
|
5.0986 -4.0207 -1.8401 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4673 -5.2147 -2.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6208 -6.1966 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1574 -5.9144 -2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8573 -4.4306 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8657 -3.6294 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0358 -7.2546 -3.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9130 -4.0011 -4.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4560 -2.3278 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3283 -1.7250 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0032 -0.5103 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7970 0.1138 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9159 -0.4672 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2472 -1.6865 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4573 1.3921 0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3823 2.1432 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3971 3.2286 0.9993 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
2.4857 3.2045 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1617 2.0519 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4628 -5.4168 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8953 -6.2448 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5776 -6.5119 -3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8451 -4.2613 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6736 -2.9386 -4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9081 -4.1518 -4.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1935 -4.5702 -4.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2789 -2.1996 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7248 -0.0937 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9628 -0.0253 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5421 -2.1058 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6266 1.9418 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6938 3.9641 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6363 4.0140 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0608 1.6280 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 22 1 0 0 0 0
|
|
4 21 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 23 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
8 26 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
8 24 1 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 28 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 15 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 30 1 0 0 0 0
|
|
15 19 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 31 1 0 0 0 0
|
|
16 17 2 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 33 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
19 34 1 0 0 0 0
|
|
M CHG 1 17 1
|
|
M END
|
|
$$$$
|
|
FOWPOW
|
|
RDKit 3D
|
|
FOWPOW
|
|
28 30 0 0 0 0 0 0 0 0999 V2000
|
|
9.0722 7.4705 -2.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9166 1.9376 0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.1973 5.3034 -1.8717 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.3699 4.0564 -1.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.2090 3.5321 -0.9231 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2846 4.4459 -1.2423 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.9690 4.2819 -1.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.1867 6.6014 -2.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8462 5.3508 -1.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.9080 5.5246 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2209 5.2827 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.8285 6.5676 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9280 4.4356 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5675 4.7817 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5961 3.9192 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9569 2.6855 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3012 2.3261 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2731 3.1944 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2400 0.6694 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.6414 7.3957 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4300 6.2110 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2392 5.7348 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5497 4.2146 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6382 1.3775 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3052 2.8598 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3073 0.2018 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8872 0.7766 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6942 0.0132 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 12 2 0 0 0 0
|
|
2 19 1 0 0 0 0
|
|
2 16 1 0 0 0 0
|
|
3 10 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
|
|
6 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 11 2 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
13 18 2 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 17 2 0 0 0 0
|
|
17 24 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 25 1 0 0 0 0
|
|
19 28 1 0 0 0 0
|
|
19 27 1 0 0 0 0
|
|
19 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FUCWIJ
|
|
RDKit 3D
|
|
FUCWIJ
|
|
35 37 0 0 0 0 0 0 0 0999 V2000
|
|
0.2912 -0.5116 2.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4228 -1.8508 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3148 -2.8998 2.4756 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0500 -2.5235 3.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1089 -1.2460 4.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0146 -0.1035 3.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3882 -1.2517 5.5990 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3789 -2.5298 5.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1279 -3.3410 4.8373 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4496 0.5336 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1344 1.0945 3.8290 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1088 -4.7890 4.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2170 -5.4532 4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6045 -6.8264 3.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8909 -6.5319 3.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3511 -6.4122 2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1458 -5.2696 4.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4618 -5.5652 4.7616 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8264 -7.6247 5.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5408 -5.5051 1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6403 -1.9981 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5496 -2.9246 6.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3280 1.0107 4.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1718 -5.0839 5.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3975 -4.9568 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0400 -7.3705 2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4990 -7.2895 4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2933 -7.3859 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3850 -6.0558 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2797 1.1966 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4659 1.1297 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6623 0.1252 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8980 -4.6939 4.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7631 -7.4654 5.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6849 -4.6140 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
10 30 1 0 0 0 0
|
|
10 31 1 0 0 0 0
|
|
10 32 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 17 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 20 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
18 33 1 0 0 0 0
|
|
19 34 1 0 0 0 0
|
|
20 35 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FUCWOP
|
|
RDKit 3D
|
|
FUCWOP
|
|
25 27 0 0 0 0 0 0 0 0999 V2000
|
|
3.2017 3.1340 3.1395 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5671 2.9356 4.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3389 3.8944 4.9953 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2422 1.8821 5.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4851 0.9883 4.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0341 1.0565 3.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4318 2.1986 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2789 -0.0581 2.9294 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2764 -0.7806 4.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9970 -0.1836 5.0317 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0732 2.4768 1.1484 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
1.3076 1.6266 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9743 1.9112 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4285 3.0803 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2094 3.9455 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5203 3.6252 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6211 3.7586 5.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6175 4.7116 4.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7782 -1.7335 4.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1471 -0.5339 5.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9443 0.7079 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3590 1.2158 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1755 3.3149 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5783 4.8702 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1333 4.3020 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 18 1 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
11 16 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 25 1 0 0 0 0
|
|
M CHG 1 11 1
|
|
M END
|
|
$$$$
|
|
FUFDIT
|
|
RDKit 3D
|
|
FUFDIT
|
|
20 20 0 0 0 0 0 0 0 0999 V2000
|
|
6.5018 0.5213 1.4004 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7788 -0.5196 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4037 -0.4605 3.1818 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7179 0.5235 4.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8353 1.4962 3.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7572 1.7177 2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4717 -1.4587 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1681 0.8406 4.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1345 0.5828 5.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7723 2.7392 4.3807 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7979 2.7248 1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4703 2.2661 2.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7519 0.4819 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7553 -1.1689 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7169 2.1092 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3166 -0.1261 3.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2189 0.6750 5.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0107 1.4937 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8648 3.0783 4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1297 2.1275 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 9 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FUGWIN
|
|
RDKit 3D
|
|
FUGWIN
|
|
32 34 0 0 0 0 0 0 0 0999 V2000
|
|
8.4557 16.9313 -3.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8870 19.7798 -2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7081 19.2011 -5.7446 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7697 15.0795 -2.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2284 15.3832 -6.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9968 15.8529 -4.5589 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
5.6943 18.7246 -6.4998 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4834 16.8940 -7.6798 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0556 15.0643 -5.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3083 17.4542 -6.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1457 17.0925 -5.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3748 16.9156 -2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7520 19.0858 -2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3350 16.5958 -6.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0021 18.1913 -4.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1224 18.2741 -3.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9679 15.5176 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3775 18.0068 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3683 17.1570 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3487 17.6762 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9386 14.0860 -4.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9511 19.8165 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.7502 14.7938 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0162 18.6788 -4.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4716 18.3161 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7863 15.5005 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8186 16.1759 -7.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4740 17.7583 -8.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5693 15.5529 -3.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3110 19.3241 -7.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4628 14.3256 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0596 20.5514 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
2 32 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
3 15 2 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
4 31 1 0 0 0 0
|
|
4 17 1 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
5 9 2 0 0 0 0
|
|
6 29 1 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
7 30 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
8 28 1 0 0 0 0
|
|
8 27 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
10 14 2 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 24 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
17 23 1 0 0 0 0
|
|
18 25 1 0 0 0 0
|
|
18 20 1 0 0 0 0
|
|
M CHG 1 6 1
|
|
M END
|
|
$$$$
|
|
FULRAF
|
|
RDKit 3D
|
|
FULRAF
|
|
33 34 0 0 0 0 0 0 0 0999 V2000
|
|
5.2420 4.8705 8.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3297 4.5913 7.8661 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9561 3.6391 7.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1935 3.2917 7.6394 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3586 4.0792 8.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3194 3.0596 5.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1665 3.5716 5.5959 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
4.9502 2.0780 5.3713 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4371 4.1380 9.4658 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0066 5.9584 9.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4880 7.3007 9.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2518 7.8232 8.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1087 7.2983 9.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8283 6.9984 8.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5742 6.0743 9.9978 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8437 8.1839 10.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2716 9.2405 8.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0341 5.9215 7.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6477 3.2503 4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7816 4.3456 6.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8411 1.7768 5.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5924 1.6218 4.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2227 3.5160 9.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5528 4.7175 10.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4712 5.6871 10.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3603 7.2228 8.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2050 7.4029 7.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8698 8.0075 10.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4857 7.8763 8.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0328 6.6780 9.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2088 8.9918 9.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1827 9.6210 9.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5687 5.2745 8.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 26 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 30 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
16 31 1 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
18 33 1 0 0 0 0
|
|
M CHG 1 7 1
|
|
M END
|
|
$$$$
|
|
FUPKOQ
|
|
RDKit 3D
|
|
FUPKOQ
|
|
32 34 0 0 0 0 0 0 0 0999 V2000
|
|
5.8390 3.1613 3.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9378 2.7637 2.8301 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0941 1.9912 3.4675 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
4.4144 1.8502 4.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5522 2.6027 4.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1494 2.6703 6.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5411 1.9418 7.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3881 1.1810 7.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7976 1.1195 5.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1149 1.4527 2.8877 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
6.8969 4.0145 3.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7400 4.3571 4.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8720 4.4663 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0238 5.5931 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8930 6.1164 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7889 7.4240 0.3750 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5601 7.2069 2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2493 6.2332 2.6020 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7316 7.9895 2.7573 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5991 3.9041 1.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3451 2.8356 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.1196 2.2691 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0444 3.2584 6.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9775 1.9701 8.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9435 0.6283 7.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9022 0.5301 5.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3791 5.7957 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2031 8.7336 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6126 7.8467 3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4642 1.8891 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7000 1.4376 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.8086 3.0156 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 23 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 26 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
13 20 2 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 19 1 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
19 29 1 0 0 0 0
|
|
19 28 1 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
21 22 1 0 0 0 0
|
|
22 32 1 0 0 0 0
|
|
22 31 1 0 0 0 0
|
|
22 30 1 0 0 0 0
|
|
M CHG 1 3 1
|
|
M CHG 1 10 -1
|
|
M END
|
|
$$$$
|
|
FUTCEC
|
|
RDKit 3D
|
|
FUTCEC
|
|
25 26 0 0 0 0 0 0 0 0999 V2000
|
|
7.3495 1.4184 6.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3010 1.8712 5.7593 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7640 0.8567 4.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7577 0.4939 5.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.7922 -0.2222 4.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1635 1.4902 3.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1464 1.8597 7.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9770 2.8420 8.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7721 3.2907 9.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7357 2.7604 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9065 1.7801 10.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1117 1.3307 8.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8325 -0.2729 6.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0501 2.8352 5.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3315 -1.0452 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2296 -0.6467 5.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6113 0.1771 3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6398 0.7387 2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9405 1.9398 2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4389 2.2744 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8003 3.2603 7.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4253 4.0503 10.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5765 3.1072 11.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0988 1.3608 10.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4503 0.5634 8.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
4 13 2 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
FUVMUE
|
|
RDKit 3D
|
|
FUVMUE
|
|
33 32 0 0 0 0 0 0 0 0999 V2000
|
|
-3.7415 3.1814 11.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3808 0.9447 10.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3029 1.8595 11.2247 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9820 1.5333 11.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1818 2.4462 11.6879 O 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-1.4315 0.1968 10.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3311 0.0990 9.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7812 -1.2634 8.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6706 -1.3621 7.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5743 -1.9840 6.6254 O 0 3 0 0 0 0 0 0 0 0 0 0
|
|
0.3311 -0.7903 6.5742 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4972 -0.1236 7.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3445 -0.9161 5.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2352 2.1776 11.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2763 -2.4034 7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8988 3.8442 11.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3552 3.6311 10.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3380 3.0659 12.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.0112 -0.0185 10.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.0059 0.7798 11.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.9816 1.4007 10.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0614 -0.6101 11.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4339 0.0739 11.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6943 0.9106 8.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3149 0.2640 8.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4525 -2.0586 9.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1997 -1.4437 9.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5812 0.8745 6.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4345 -0.0240 8.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3885 -0.7078 6.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4441 0.0807 4.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2011 -1.5319 4.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5691 -1.3793 4.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 18 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
2 19 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
6 23 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 25 1 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 27 1 0 0 0 0
|
|
8 26 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 30 1 0 0 0 0
|
|
12 29 1 0 0 0 0
|
|
12 28 1 0 0 0 0
|
|
13 33 1 0 0 0 0
|
|
13 32 1 0 0 0 0
|
|
13 31 1 0 0 0 0
|
|
M CHG 1 5 1
|
|
M CHG 1 10 1
|
|
M END
|
|
$$$$
|
|
FUVNEP
|
|
RDKit 3D
|
|
FUVNEP
|
|
40 41 0 0 0 0 0 0 0 0999 V2000
|
|
3.2665 6.4754 10.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4608 11.7725 8.6499 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7963 6.9881 17.2478 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0402 12.2175 7.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7374 12.4554 9.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0071 10.7056 9.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1495 10.0200 8.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7081 8.9464 9.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1416 8.5305 10.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9955 9.1704 11.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4482 10.2428 10.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7532 7.3857 11.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7588 7.3154 13.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6609 6.0686 13.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6709 5.9680 15.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7918 7.0940 15.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9125 8.3340 15.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9036 8.4515 13.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6979 5.6899 17.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9462 8.1641 18.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5872 11.7654 9.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5728 12.8937 10.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0289 13.2771 8.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0769 12.5431 7.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4970 13.0698 6.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0071 11.4175 6.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7094 5.7806 18.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7601 5.1889 17.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5432 5.0494 17.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9186 7.9084 19.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9073 8.6568 17.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1326 8.8769 17.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6390 10.3021 7.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5869 8.4412 9.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4997 8.8442 12.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4447 10.7056 10.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0283 9.4358 13.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0266 9.2523 15.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5853 4.9697 15.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5754 5.1670 13.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 12 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 20 1 0 0 0 0
|
|
3 19 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
4 26 1 0 0 0 0
|
|
4 25 1 0 0 0 0
|
|
4 24 1 0 0 0 0
|
|
5 23 1 0 0 0 0
|
|
5 22 1 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 33 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 34 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 35 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 36 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 40 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 39 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 38 1 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
18 37 1 0 0 0 0
|
|
19 29 1 0 0 0 0
|
|
19 28 1 0 0 0 0
|
|
19 27 1 0 0 0 0
|
|
20 32 1 0 0 0 0
|
|
20 31 1 0 0 0 0
|
|
20 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GADHEY
|
|
RDKit 3D
|
|
GADHEY
|
|
35 36 0 0 0 0 0 0 0 0999 V2000
|
|
1.8949 4.4894 4.9385 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9694 4.7346 6.6037 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
1.2188 5.4867 5.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0785 5.8910 5.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7549 6.8590 6.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1472 7.4401 7.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1440 7.0654 7.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8595 6.0785 6.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1688 5.7579 7.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7265 6.3811 8.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9989 7.3415 9.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7197 7.6785 8.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2314 3.1721 5.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1880 4.9373 3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1734 5.3135 5.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1998 3.5171 7.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3262 4.4489 5.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5777 5.4532 4.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7582 7.1626 5.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7005 8.1970 7.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7225 6.1325 8.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4208 7.8326 10.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1664 8.4361 9.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8712 2.4151 4.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0784 2.8738 6.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2669 3.1692 4.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7168 5.8970 3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8426 4.2076 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2777 5.0343 2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5969 4.5468 5.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8708 6.1781 5.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9023 5.5982 6.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2410 3.1707 7.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6225 2.7489 6.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9004 3.7495 8.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 14 1 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 17 1 0 0 0 0
|
|
2 16 1 0 0 0 0
|
|
2 15 1 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
15 32 1 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
16 35 1 0 0 0 0
|
|
16 34 1 0 0 0 0
|
|
16 33 1 0 0 0 0
|
|
M CHG 1 2 1
|
|
M END
|
|
$$$$
|
|
GAHPIO
|
|
RDKit 3D
|
|
GAHPIO
|
|
22 21 0 0 0 0 0 0 0 0999 V2000
|
|
-3.4630 2.2604 6.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.4555 0.8176 8.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7004 4.5324 6.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6438 1.9416 7.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1075 3.4081 7.3519 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0014 1.9247 7.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9569 2.6840 8.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.6318 3.5925 9.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6270 4.2823 10.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1217 2.9802 6.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8084 3.8601 5.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9045 4.8776 6.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8093 3.4700 5.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2361 3.8715 4.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1500 4.8848 11.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0083 3.5488 10.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9670 4.9481 9.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3317 1.9375 8.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2505 4.3505 8.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3150 2.9977 9.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.1094 0.4321 7.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3634 4.1186 6.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 22 1 0 0 0 0
|
|
4 10 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GAKGOO
|
|
RDKit 3D
|
|
GAKGOO
|
|
28 30 0 0 0 0 0 0 0 0999 V2000
|
|
1.6403 2.1391 5.4957 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7973 2.8403 5.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8284 2.7575 5.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6561 3.7112 6.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7405 4.5697 7.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4156 3.4982 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4759 3.8397 8.2970 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5527 4.8403 9.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4589 4.5084 10.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8642 4.2237 9.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8447 3.3172 8.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7145 3.1651 7.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4656 2.3377 6.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4556 1.4548 6.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8144 2.5684 6.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4197 5.1638 8.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0755 5.2644 6.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5966 3.9630 7.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5576 4.8756 9.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3351 5.8286 8.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1100 3.6195 10.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5028 5.3260 11.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3547 5.1638 9.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4687 3.7643 10.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7588 2.8055 8.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0219 0.9444 5.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3170 2.0323 5.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8113 0.6875 6.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 6 2 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
10 24 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 25 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 15 2 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GAVKOD
|
|
RDKit 3D
|
|
GAVKOD
|
|
13 13 0 0 0 0 0 0 0 0999 V2000
|
|
5.1199 3.1135 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3257 1.1903 1.3633 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
6.3103 3.8439 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2953 1.9766 1.2410 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
7.0470 1.1051 2.5951 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1493 3.1886 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5456 2.0337 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5165 3.7065 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4835 0.3095 2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9863 1.1322 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6680 3.9169 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.7002 4.6315 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2623 2.9696 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 6 2 0 0 0 0
|
|
4 7 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 4 1
|
|
M END
|
|
$$$$
|
|
GEHPUE
|
|
RDKit 3D
|
|
GEHPUE
|
|
21 20 0 0 0 0 0 0 0 0999 V2000
|
|
2.1742 7.1279 11.9125 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9026 8.7021 11.5489 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3399 9.3515 9.6489 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5076 5.8002 9.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0192 3.3876 11.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1300 9.6613 7.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7626 6.2282 7.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2710 5.7521 11.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4917 3.8962 9.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5496 8.2531 8.6453 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1273 7.6984 6.2427 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0758 5.3085 10.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1454 4.0841 10.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5713 8.5751 7.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1503 7.3715 7.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8573 5.2039 12.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3734 4.5634 8.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1298 3.1238 8.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9142 7.2983 8.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4199 8.6664 6.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5693 6.9818 5.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
4 12 2 0 0 0 0
|
|
5 13 2 0 0 0 0
|
|
6 14 2 0 0 0 0
|
|
7 15 2 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GEHXEW
|
|
RDKit 3D
|
|
GEHXEW
|
|
38 40 0 0 0 0 0 0 0 0999 V2000
|
|
3.6337 0.3170 9.0209 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9647 -0.3566 10.4341 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2018 0.1345 11.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2951 0.9138 11.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3753 -0.1599 12.6470 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3795 -1.0729 11.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4989 1.4551 13.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7507 2.3101 13.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6495 -0.9473 10.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5491 -0.0721 9.8506 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0044 -0.6395 12.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7268 -0.2498 13.4975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4758 0.6501 10.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7516 1.3401 9.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0939 2.0313 9.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2981 -0.0119 10.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5770 -2.4687 12.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2618 -3.6209 11.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0647 -3.4846 10.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6104 -2.2583 9.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6385 2.0710 13.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6275 0.6393 13.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6470 3.1176 12.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6171 1.7136 12.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9502 2.7473 14.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9891 -2.5798 13.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6246 -2.5825 12.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5150 -4.5675 12.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1879 -3.6504 11.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1365 -3.4193 10.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9192 -4.3773 9.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5805 -2.4486 9.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1998 -2.1725 8.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7905 0.6222 8.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9709 2.0851 9.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3507 2.5738 8.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.8827 1.3020 9.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0787 2.7365 10.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 5 2 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
8 24 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
10 16 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 34 1 0 0 0 0
|
|
14 35 1 0 0 0 0
|
|
15 36 1 0 0 0 0
|
|
15 37 1 0 0 0 0
|
|
15 38 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 28 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
19 30 1 0 0 0 0
|
|
19 31 1 0 0 0 0
|
|
20 32 1 0 0 0 0
|
|
20 33 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GEJYOJ
|
|
RDKit 3D
|
|
GEJYOJ
|
|
16 15 0 0 0 0 0 0 0 0999 V2000
|
|
0.1862 2.3643 2.6320 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4660 0.6897 1.0238 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0128 0.5673 4.2339 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7978 -0.1279 2.1949 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9242 -0.0901 3.5252 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8350 2.8587 0.4832 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1796 0.6166 3.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2033 1.9669 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8090 4.3030 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7116 2.3636 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7815 4.6803 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3669 4.8321 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2632 4.5704 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8402 3.1001 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6968 2.1262 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3004 1.4612 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 2 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
10 16 1 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GESCIQ
|
|
RDKit 3D
|
|
GESCIQ
|
|
35 36 0 0 0 0 0 0 0 0999 V2000
|
|
-0.2315 1.2498 2.7432 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1744 0.4989 3.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3218 -0.7239 2.8693 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
0.2982 -1.1379 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3216 -2.5001 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6540 -0.1478 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9214 -0.1735 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.1011 -0.7203 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8408 -2.0672 2.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4641 -1.5574 3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9626 -0.5812 0.6403 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2408 -1.7927 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2250 -1.8791 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7222 -2.9383 0.6097 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8771 -2.8625 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3930 -4.0803 2.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4818 -1.6608 2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0889 -0.5427 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8517 0.9853 4.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6095 -2.7284 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4472 -3.2661 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1272 -2.5854 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1623 0.8327 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7606 -0.7991 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.0067 -0.7082 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2802 -0.1287 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.6748 -2.4188 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1891 -0.9736 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0016 -2.7369 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2354 -1.9929 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7319 -4.8283 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4779 -4.3151 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8907 0.4620 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9386 -1.1178 4.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0761 -2.5276 3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 19 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 6 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 22 1 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 26 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 27 1 0 0 0 0
|
|
10 35 1 0 0 0 0
|
|
10 34 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 30 1 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 17 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 32 1 0 0 0 0
|
|
16 31 1 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
18 33 1 0 0 0 0
|
|
M CHG 1 3 1
|
|
M END
|
|
$$$$
|
|
GEWTAD
|
|
RDKit 3D
|
|
GEWTAD
|
|
21 22 0 0 0 0 0 0 0 0999 V2000
|
|
0.0050 0.8715 1.6893 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3424 1.4174 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1494 2.8559 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9867 3.7455 1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2254 3.0591 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8007 1.8598 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3085 -0.4687 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5812 -1.0020 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8956 -2.3419 1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9389 -3.1902 2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3292 -2.6968 2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6361 -1.3559 2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5717 1.3997 3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1175 0.9426 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6207 3.9813 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8248 1.6463 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3670 -0.3850 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1803 -4.2295 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0861 -3.3514 3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6431 -1.0254 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8916 -2.7162 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GEYWOW
|
|
RDKit 3D
|
|
GEYWOW
|
|
32 33 0 0 0 0 0 0 0 0999 V2000
|
|
3.3545 4.4221 4.1048 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
0.2784 0.3928 5.9056 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
2.4555 1.5295 1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1000 5.0055 1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6224 3.4441 4.5002 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
1.0137 1.3381 5.4616 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
3.8739 3.2217 1.9817 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3377 2.3427 3.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5463 1.2753 4.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2833 2.4480 6.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0916 3.4986 5.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3513 4.5973 6.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8247 4.6570 7.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0265 3.6214 8.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7582 2.5285 7.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8842 2.3286 2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5514 3.2552 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0824 4.6513 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2306 0.0444 3.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3111 5.9425 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1596 3.9023 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9753 5.4195 6.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0392 5.5130 8.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6116 3.6601 9.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1312 1.7205 7.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3753 2.5367 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8604 2.9273 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2810 5.3951 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5184 4.6735 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1507 -0.3996 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5538 0.2945 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7477 -0.7455 3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
3 16 2 0 0 0 0
|
|
4 20 1 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 8 2 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 9 2 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 15 2 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
18 28 1 0 0 0 0
|
|
19 32 1 0 0 0 0
|
|
19 31 1 0 0 0 0
|
|
19 30 1 0 0 0 0
|
|
M CHG 1 1 -1
|
|
M CHG 1 2 -1
|
|
M CHG 1 5 1
|
|
M CHG 1 6 1
|
|
M END
|
|
$$$$
|
|
GIDMEL
|
|
RDKit 3D
|
|
GIDMEL
|
|
23 24 0 0 0 0 0 0 0 0999 V2000
|
|
4.8373 2.1621 10.1661 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
5.8707 2.9798 9.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7698 3.1321 11.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0812 3.6701 8.8679 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1990 3.5091 7.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4427 4.2709 6.7483 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0706 2.6815 7.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0846 2.5011 6.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9892 1.6547 7.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0533 1.4614 6.1681 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0460 2.1881 6.2939 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-0.8687 2.8558 6.4213 N 0 5 0 0 0 0 0 0 0 0 0 0
|
|
1.8812 0.9596 8.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8362 1.1287 9.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9246 1.9885 9.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7613 1.6816 11.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7543 2.6940 11.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5306 3.7757 10.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2602 4.8699 6.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2309 3.9148 5.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1619 3.0246 6.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0453 0.2771 8.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7115 0.5761 10.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 18 1 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
7 15 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M CHG 1 11 1
|
|
M CHG 1 12 -1
|
|
M END
|
|
$$$$
|
|
GIDTIW
|
|
RDKit 3D
|
|
GIDTIW
|
|
37 38 0 0 0 0 0 0 0 0999 V2000
|
|
0.9526 8.5648 -0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4544 12.6804 3.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6493 12.1142 3.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5027 3.7175 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5571 7.0147 -3.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3047 5.8925 -2.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1687 8.2465 -1.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6828 9.8407 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4359 11.0806 1.5236 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4326 11.7157 2.5504 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0598 13.3009 4.1958 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2360 8.8717 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9384 10.1160 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.9720 9.4830 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5106 8.5579 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7886 11.8814 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4488 12.3634 3.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6515 7.2223 -1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4514 5.8715 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7009 5.1187 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9014 5.6151 -3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3131 5.4142 -3.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3828 3.3014 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.1562 5.8512 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.4279 11.2726 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0078 11.0199 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5628 13.7995 4.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0536 13.5057 4.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.0164 9.7493 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.1850 8.0282 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2989 7.5754 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3077 5.9264 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4319 5.3665 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5204 5.4055 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1983 5.1217 -3.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.5064 4.3514 -3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.4317 5.9627 -4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 12 2 0 0 0 0
|
|
2 16 2 0 0 0 0
|
|
3 17 2 0 0 0 0
|
|
4 20 1 0 0 0 0
|
|
4 23 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
6 24 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 13 2 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
10 16 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 26 1 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
11 28 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 31 1 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
19 32 1 0 0 0 0
|
|
19 33 1 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
20 34 1 0 0 0 0
|
|
21 22 1 0 0 0 0
|
|
21 35 1 0 0 0 0
|
|
22 36 1 0 0 0 0
|
|
22 37 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GIFRAO
|
|
RDKit 3D
|
|
GIFRAO
|
|
32 33 0 0 0 0 0 0 0 0999 V2000
|
|
10.4400 0.2287 -1.2813 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4625 1.0539 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.4669 2.0195 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.4595 2.8245 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4429 2.6415 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.4325 1.6739 1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.4292 0.8738 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4408 3.7203 3.5991 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.7914 3.5589 4.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.2341 5.0299 2.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2387 3.2769 4.5370 N 0 5 0 0 0 0 0 0 0 0 0 0
|
|
9.1074 2.0485 5.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0028 1.8654 5.8070 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8125 0.6454 6.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6936 -0.3974 6.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7943 -0.1263 5.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.0079 1.0833 4.8161 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5861 0.4532 7.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8105 -1.1880 5.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.8066 0.4409 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2232 -0.3835 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6889 2.1609 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6988 3.5869 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.1836 1.5366 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.1934 0.1108 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5310 -1.3724 6.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8639 0.1668 8.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0004 1.3766 7.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9516 -0.3270 6.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2464 -1.5531 6.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.3460 -2.0248 4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.6220 -0.7984 4.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 20 1 0 0 0 0
|
|
1 21 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 22 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 23 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 24 1 0 0 0 0
|
|
7 25 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 10 2 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 17 2 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 19 1 0 0 0 0
|
|
18 27 1 0 0 0 0
|
|
18 28 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
19 30 1 0 0 0 0
|
|
19 31 1 0 0 0 0
|
|
19 32 1 0 0 0 0
|
|
M CHG 1 11 -1
|
|
M END
|
|
$$$$
|
|
GINMUL
|
|
RDKit 3D
|
|
GINMUL
|
|
23 24 0 0 0 0 0 0 0 0999 V2000
|
|
0.4450 3.5330 5.4690 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5348 3.7409 8.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6376 8.4390 7.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7417 9.9471 5.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6423 3.5881 7.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0454 5.5613 5.7650 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1342 6.2801 6.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9747 5.6643 7.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7350 4.2508 7.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8934 4.2512 6.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1123 5.0295 4.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0405 5.9595 4.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3964 7.6980 5.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4801 8.6974 6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9409 10.9766 6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8532 6.1333 7.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7458 5.1578 3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0380 6.9643 4.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4284 7.9862 6.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2721 7.7795 4.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8812 10.8037 6.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1176 11.0335 7.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2335 11.9293 6.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
2 9 2 0 0 0 0
|
|
3 14 2 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 10 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
15 21 1 0 0 0 0
|
|
15 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GOHVUU
|
|
RDKit 3D
|
|
GOHVUU
|
|
14 15 0 0 0 0 0 0 0 0999 V2000
|
|
2.3483 6.1300 9.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3370 6.4313 7.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5716 5.4452 7.3623 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1058 4.5437 8.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6041 4.9891 9.5471 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6155 4.6877 10.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3808 5.6738 11.5246 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8467 6.5753 10.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8748 7.3556 7.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4085 3.5744 8.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0776 3.7634 11.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5439 7.5447 10.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3799 5.3910 6.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5726 5.7280 12.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 9 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 10 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
8 12 2 0 0 0 0
|
|
M END
|
|
$$$$
|
|
GUANCH01
|
|
RDKit 3D
|
|
GUANCH01
|
|
17 18 0 0 0 0 0 0 0 0999 V2000
|
|
0.6924 5.5299 17.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0931 7.2617 17.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1203 8.7215 18.7640 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1875 6.4492 20.6559 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
2.4754 8.1238 21.0277 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4928 8.9739 16.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9058 8.3284 17.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4585 7.9683 19.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6360 6.8986 19.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3932 6.4591 18.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7093 7.2081 21.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9775 7.0188 16.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5565 5.6594 20.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5423 7.1004 22.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0107 8.8505 21.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3776 8.7316 15.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0985 9.7640 16.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 2 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 11 2 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
M CHG 1 4 1
|
|
M END
|
|
$$$$
|
|
HYTPRD01
|
|
RDKit 3D
|
|
HYTPRD01
|
|
30 31 0 0 0 0 0 0 0 0999 V2000
|
|
4.4890 7.3302 1.6168 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6582 7.1947 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5624 6.1917 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7895 4.9035 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0304 4.5507 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7434 3.9825 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4713 4.3508 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2421 5.6351 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2860 6.5586 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8973 7.9814 -0.9945 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9812 8.9719 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9721 8.5790 -2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2645 8.3788 -3.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0903 7.4094 -3.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1522 7.8339 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0501 3.5942 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8966 2.9794 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3450 3.6330 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7485 5.9146 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1098 7.5569 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5176 9.0945 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5209 9.9399 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4776 7.6472 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7433 9.3507 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9750 8.0025 -4.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8975 9.3458 -3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4765 6.4032 -3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5389 7.3612 -4.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3312 7.1197 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7020 8.8080 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 9 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 6 2 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JABGAU
|
|
RDKit 3D
|
|
JABGAU
|
|
28 29 0 0 0 0 0 0 0 0999 V2000
|
|
7.4630 2.0610 1.5423 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5738 -0.3697 0.1307 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.7833 0.9322 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.9394 1.3814 1.8204 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7643 2.5640 2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5148 3.0452 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.1838 0.7040 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.4432 -0.4916 2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.6898 -1.1351 2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.6568 -0.5497 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.3988 0.6461 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.1660 1.2700 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.0260 -2.4274 2.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4211 -1.0954 3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8781 3.1844 3.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.6231 -1.0303 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.1539 1.0833 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.9633 2.1908 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1688 3.9383 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6457 -0.3821 3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8933 -1.4213 4.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.9399 -1.9551 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3088 2.4664 4.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.5255 4.0417 3.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.6681 3.5467 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.2258 -3.1611 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.1788 -2.2506 3.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.9423 -2.8728 2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 16 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
14 21 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JAKJOU
|
|
RDKit 3D
|
|
JAKJOU
|
|
21 21 0 0 0 0 0 0 0 0999 V2000
|
|
5.4655 2.5698 6.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1609 1.3903 5.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8968 0.7842 5.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9189 1.3076 6.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2066 2.4723 7.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4581 3.0901 7.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6983 3.2045 6.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0895 4.4032 6.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0577 0.8205 4.6940 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0469 0.3443 5.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5669 0.6664 6.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1105 4.6762 6.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0759 4.2514 7.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4376 5.2433 6.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6379 -0.4170 6.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1230 0.8344 7.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9012 1.0819 5.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4106 2.7174 5.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6804 -0.1097 5.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4577 2.9158 7.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6285 3.9954 7.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 19 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JAMREU
|
|
RDKit 3D
|
|
JAMREU
|
|
52 53 0 0 0 0 0 0 0 0999 V2000
|
|
12.8109 13.7711 2.3839 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
10.9457 13.4189 1.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.5964 14.1725 1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.1129 15.3335 2.4648 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7537 15.7510 2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.5042 17.1222 2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1908 17.6052 2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1064 16.7197 2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3590 15.3424 2.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6765 14.8624 2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7301 17.2934 2.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5212 18.4954 2.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8047 16.2694 2.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4572 16.6530 2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6577 16.1513 3.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2961 16.4522 3.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7312 17.2431 2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5504 17.7216 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9134 17.4214 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7460 17.5600 2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6266 16.3670 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3129 15.3919 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8578 16.5583 2.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.6977 15.4035 2.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2686 14.3249 3.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3613 14.5481 4.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.9493 13.1111 3.7665 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.0405 12.7880 2.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.5286 12.0420 4.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.3326 14.2790 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.2280 12.9186 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3212 12.5414 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.1143 13.7680 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.7902 15.9941 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.3201 17.8399 2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0160 18.6804 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5396 14.6248 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8212 13.7862 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0816 15.5280 4.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6712 16.0560 4.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1313 18.3266 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5352 17.7911 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9863 18.3463 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9913 17.9471 3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7322 14.9968 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.7059 15.7347 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.4259 13.6624 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.8591 12.3432 3.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.6767 12.0632 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3754 11.7571 5.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.6949 12.3365 5.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2203 11.1831 4.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 31 1 0 0 0 0
|
|
1 30 1 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
2 33 1 0 0 0 0
|
|
2 32 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 34 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 35 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 36 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 37 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 38 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 39 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 40 1 0 0 0 0
|
|
16 17 2 0 0 0 0
|
|
17 20 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 41 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
19 42 1 0 0 0 0
|
|
20 44 1 0 0 0 0
|
|
20 43 1 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
21 23 1 0 0 0 0
|
|
21 22 2 0 0 0 0
|
|
23 24 1 0 0 0 0
|
|
24 46 1 0 0 0 0
|
|
24 45 1 0 0 0 0
|
|
24 25 1 0 0 0 0
|
|
25 27 1 0 0 0 0
|
|
25 26 2 0 0 0 0
|
|
27 29 1 0 0 0 0
|
|
27 28 1 0 0 0 0
|
|
28 49 1 0 0 0 0
|
|
28 48 1 0 0 0 0
|
|
28 47 1 0 0 0 0
|
|
29 52 1 0 0 0 0
|
|
29 51 1 0 0 0 0
|
|
29 50 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M END
|
|
$$$$
|
|
JANDOR
|
|
RDKit 3D
|
|
JANDOR
|
|
53 56 0 0 0 0 0 0 0 0999 V2000
|
|
-1.3494 11.6840 3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4948 11.1398 2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7660 11.5997 2.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9249 12.4029 3.5600 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3263 12.4660 4.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1511 14.0214 4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1477 13.7450 3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0129 14.7685 5.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3409 14.9535 6.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8579 14.0363 6.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3361 12.5890 3.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.6570 12.0759 3.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1395 10.0629 1.1922 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4098 8.6129 2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3219 7.7350 1.7378 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5119 6.6294 2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8377 6.3766 3.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9367 7.3404 4.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7088 8.4662 3.3309 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8920 11.3376 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7783 10.8565 0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0675 11.6804 2.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2323 11.5045 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4565 12.7013 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4945 12.5525 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6958 13.6604 -1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8579 14.9286 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8187 15.0932 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6189 13.9789 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0673 16.0953 -2.1164 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
5.0736 15.9118 -3.3427 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
5.2340 17.1972 -1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9777 14.4265 2.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7895 10.8842 4.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1892 12.0083 5.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8715 14.5410 3.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4712 15.7472 5.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2296 15.4841 7.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8022 13.9861 6.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0278 15.5180 5.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2455 5.9295 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0031 5.4782 4.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3511 7.2323 4.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1809 10.5670 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0905 11.4044 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3483 11.5720 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7138 13.5187 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9272 16.0725 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5633 14.1133 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0854 14.6256 7.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7635 11.1395 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.9136 11.9218 4.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3477 12.8111 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 34 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 20 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 35 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 36 1 0 0 0 0
|
|
7 33 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 37 1 0 0 0 0
|
|
9 38 1 0 0 0 0
|
|
9 39 1 0 0 0 0
|
|
9 40 1 0 0 0 0
|
|
10 50 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 51 1 0 0 0 0
|
|
12 52 1 0 0 0 0
|
|
12 53 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 17 2 0 0 0 0
|
|
16 41 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
17 42 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
18 43 1 0 0 0 0
|
|
20 21 2 0 0 0 0
|
|
20 22 1 0 0 0 0
|
|
22 23 1 0 0 0 0
|
|
23 24 1 0 0 0 0
|
|
23 44 1 0 0 0 0
|
|
23 45 1 0 0 0 0
|
|
24 25 2 0 0 0 0
|
|
24 29 1 0 0 0 0
|
|
25 26 1 0 0 0 0
|
|
25 46 1 0 0 0 0
|
|
26 27 2 0 0 0 0
|
|
26 47 1 0 0 0 0
|
|
27 28 1 0 0 0 0
|
|
27 30 1 0 0 0 0
|
|
28 29 2 0 0 0 0
|
|
28 48 1 0 0 0 0
|
|
29 49 1 0 0 0 0
|
|
30 31 1 0 0 0 0
|
|
30 32 2 0 0 0 0
|
|
M CHG 1 30 1
|
|
M CHG 1 31 -1
|
|
M END
|
|
$$$$
|
|
JAPFAH
|
|
RDKit 3D
|
|
JAPFAH
|
|
28 30 0 0 0 0 0 0 0 0999 V2000
|
|
0.7595 4.6941 1.8819 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3273 4.9887 4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3881 4.4183 3.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5871 5.9453 2.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4511 6.8098 2.3121 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2336 5.9868 4.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9291 6.9759 4.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9312 7.3345 5.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7298 7.5252 3.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5593 8.5651 3.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3742 9.1820 2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0321 8.4271 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8191 9.0698 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5035 8.2743 -0.4090 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
7.0158 8.8816 -1.3609 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
6.5396 7.0446 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9684 10.4622 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3296 11.2123 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5443 10.5752 2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9221 4.2198 5.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3577 5.4216 5.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3066 4.9787 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6359 3.3604 3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6401 9.0290 4.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9289 7.3435 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5773 10.9698 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4411 12.2942 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0540 11.1828 3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
3 22 1 0 0 0 0
|
|
3 23 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 24 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 19 2 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 16 2 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 27 1 0 0 0 0
|
|
19 28 1 0 0 0 0
|
|
M CHG 1 14 1
|
|
M CHG 1 15 -1
|
|
M END
|
|
$$$$
|
|
JATCOW
|
|
RDKit 3D
|
|
JATCOW
|
|
14 15 0 0 0 0 0 0 0 0999 V2000
|
|
15.4132 5.1043 4.3801 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16.2695 4.8680 5.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.6580 5.1190 6.9525 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.5134 5.8749 7.6417 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.3196 6.2640 7.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.9153 6.3529 5.9131 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.7795 6.0218 4.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.0522 5.6027 5.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.3787 5.5431 6.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
17.8933 4.3133 5.7692 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.3473 6.1194 3.6387 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.5882 6.5415 7.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.9402 5.8879 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3991 6.4365 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JATLOF
|
|
RDKit 3D
|
|
JATLOF
|
|
36 36 0 0 0 0 0 0 0 0999 V2000
|
|
5.7780 1.6301 0.5488 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5512 0.5135 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3213 0.9111 0.7467 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3185 2.2029 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5786 2.7448 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9696 -0.6844 1.5131 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
4.0937 -1.6202 1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5548 -2.7739 2.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7690 -1.4560 1.8433 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0122 2.8715 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0219 3.1727 1.4333 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1666 4.2184 2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4137 5.5823 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5837 6.2559 2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2659 7.2269 3.3779 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7497 5.8114 2.1442 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0974 6.4541 2.7333 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2597 5.2428 2.7054 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6017 7.4383 1.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9433 6.7669 4.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8453 3.7235 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9584 -0.8564 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5435 -2.9701 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9161 -3.4941 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0987 -2.1459 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4043 -0.5781 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1554 3.8082 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4244 2.2156 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7157 4.3605 3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0964 3.6680 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6808 5.5053 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5189 6.2110 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9815 7.6376 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3137 7.5286 3.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6739 5.1989 3.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9538 5.5131 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 24 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
9 26 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
10 28 1 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 30 1 0 0 0 0
|
|
12 29 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 32 1 0 0 0 0
|
|
13 31 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 16 2 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 34 1 0 0 0 0
|
|
15 33 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 20 2 0 0 0 0
|
|
17 19 2 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 36 1 0 0 0 0
|
|
18 35 1 0 0 0 0
|
|
M CHG 1 6 1
|
|
M END
|
|
$$$$
|
|
JATMEW
|
|
RDKit 3D
|
|
JATMEW
|
|
38 38 0 0 0 0 0 0 0 0999 V2000
|
|
5.3813 -3.1045 3.9469 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0850 -3.8475 3.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9545 -3.1724 3.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0941 -2.0026 3.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3524 -1.8169 4.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1687 -5.0151 2.3852 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4009 -5.6822 2.3266 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8616 -5.7066 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2288 -7.0410 2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9184 -1.0945 4.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5153 -0.1410 2.5087 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1107 0.6782 2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4585 1.7308 3.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8751 2.2331 2.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9893 3.4039 2.2749 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8129 1.4855 3.4419 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3637 1.8120 3.2026 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2068 1.0872 4.4543 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8207 1.1155 2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6187 3.2284 3.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7147 -0.9994 5.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3466 -5.3527 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1571 -6.2226 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0026 -4.6868 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8334 -6.2074 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8969 -7.0151 3.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4968 -7.6174 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1828 -7.5795 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0372 -1.6966 4.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0645 -0.4023 4.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8997 -0.0715 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0208 1.1632 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7555 2.5707 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4267 1.3255 4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1834 3.9234 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8921 3.8685 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6051 0.2154 4.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9185 1.7366 4.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
8 24 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
9 26 1 0 0 0 0
|
|
9 27 1 0 0 0 0
|
|
9 28 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 29 1 0 0 0 0
|
|
10 30 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 31 1 0 0 0 0
|
|
12 32 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 33 1 0 0 0 0
|
|
13 34 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 16 2 0 0 0 0
|
|
15 35 1 0 0 0 0
|
|
15 36 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
17 19 2 0 0 0 0
|
|
17 20 2 0 0 0 0
|
|
18 37 1 0 0 0 0
|
|
18 38 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JAWJIA
|
|
RDKit 3D
|
|
JAWJIA
|
|
37 39 0 0 0 0 0 0 0 0999 V2000
|
|
2.1891 2.0371 10.7439 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0003 1.7816 9.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0338 2.7065 8.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2851 3.9655 8.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4902 4.3252 10.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4402 3.2920 11.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7343 5.6700 10.3021 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6836 6.1996 8.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3901 5.0880 8.1638 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7727 0.5005 9.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6056 3.5074 12.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0073 6.4148 11.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8540 7.3591 8.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2711 5.1802 6.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3528 4.4223 5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6468 4.1992 4.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1809 4.0138 5.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7418 2.5501 5.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5643 5.1584 5.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8046 5.4017 3.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0027 4.6384 6.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6058 1.7809 5.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1503 1.2902 11.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6618 0.2892 8.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7476 -0.2703 9.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9106 6.0197 11.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1621 7.4708 11.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1589 6.3236 12.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2828 6.2407 6.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6001 3.4654 6.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0699 3.3759 4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5133 4.5327 4.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2669 2.4791 5.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7374 2.0874 4.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3717 5.8069 5.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3958 5.2389 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6068 2.2262 6.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 23 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 13 2 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 24 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
12 26 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
12 28 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 21 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 19 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 20 1 0 0 0 0
|
|
16 31 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
17 21 1 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
18 22 1 0 0 0 0
|
|
18 33 1 0 0 0 0
|
|
18 34 1 0 0 0 0
|
|
19 35 1 0 0 0 0
|
|
20 36 1 0 0 0 0
|
|
22 37 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JAZVIP10
|
|
RDKit 3D
|
|
JAZVIP10
|
|
34 35 0 0 0 0 0 0 0 0999 V2000
|
|
6.1211 5.3378 11.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9845 5.3566 10.6000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8382 4.0510 10.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8442 3.2435 10.7952 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6124 4.0752 11.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7591 3.4644 9.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5258 4.3795 8.8510 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8208 2.1108 9.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7383 6.5415 11.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1585 7.5342 10.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1882 8.8191 11.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0243 8.6490 12.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7177 9.2885 12.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4477 7.2681 10.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4252 8.8700 12.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8084 7.2205 12.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4717 8.9256 10.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9492 8.6323 10.2951 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0760 9.5988 10.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9583 8.4260 8.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6299 7.1442 10.9816 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5092 3.8254 12.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5850 1.5782 9.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1115 1.6366 8.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5972 6.2257 12.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4281 7.6089 9.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1364 9.7271 10.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2748 9.0369 13.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8987 8.9610 12.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7906 10.3797 12.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3077 6.7255 9.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.1192 8.6310 11.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4353 6.5161 10.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8200 6.7329 10.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 22 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
8 24 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 26 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
12 28 1 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
13 30 1 0 0 0 0
|
|
14 31 1 0 0 0 0
|
|
15 32 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
18 20 2 0 0 0 0
|
|
18 21 1 0 0 0 0
|
|
21 33 1 0 0 0 0
|
|
21 34 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JAZZOZ10
|
|
RDKit 3D
|
|
JAZZOZ10
|
|
37 39 0 0 0 0 0 0 0 0999 V2000
|
|
2.0585 12.3335 3.0502 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4289 12.4205 4.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9675 11.3972 4.9633 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1978 10.1982 4.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8378 9.9507 3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2584 11.0817 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9105 8.6011 2.9602 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3176 8.0356 3.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8662 8.9634 4.8923 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2446 13.6694 4.7398 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1007 11.0430 0.9899 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4277 10.5050 1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1989 10.5732 -0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3665 12.6992 0.6778 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1749 8.6586 6.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9319 9.0634 7.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2178 9.1744 8.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3701 9.7137 7.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5394 11.2321 7.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8794 8.0826 7.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5550 7.8592 8.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0813 9.3637 6.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3199 11.9163 7.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1893 6.9687 4.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7961 13.7644 5.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5686 14.4652 4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8761 13.2481 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3732 12.8641 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0424 7.5828 6.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4463 10.0220 7.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0173 9.7809 9.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3193 9.2318 7.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2860 11.5844 6.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8627 11.5181 8.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4906 8.5246 8.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2898 7.3743 8.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0998 11.7202 6.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 24 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
10 26 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
11 13 2 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
15 22 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
16 20 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
17 21 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 32 1 0 0 0 0
|
|
18 22 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
19 34 1 0 0 0 0
|
|
19 33 1 0 0 0 0
|
|
19 23 1 0 0 0 0
|
|
20 35 1 0 0 0 0
|
|
21 36 1 0 0 0 0
|
|
23 37 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JEBFEB01
|
|
RDKit 3D
|
|
JEBFEB01
|
|
27 29 0 0 0 0 0 0 0 0999 V2000
|
|
8.2536 1.8945 8.1240 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6201 1.8945 8.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2171 3.0902 8.6529 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3412 1.8946 6.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.5814 1.8946 5.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6479 1.8947 4.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4753 1.8947 3.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2356 1.8947 4.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1685 1.8947 5.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0738 2.5949 9.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0170 3.3112 9.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9460 2.5973 10.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4335 4.0699 8.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.5005 1.8946 6.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6147 1.8947 3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5279 1.8948 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3215 1.8947 3.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1982 1.8946 6.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0104 4.3950 9.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1009 3.1342 10.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2171 0.6989 8.6528 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0738 1.1941 9.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9460 1.1917 10.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4335 -0.2808 8.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0169 0.4779 9.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1009 0.6548 10.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0103 -0.6060 9.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 21 1 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
12 23 2 0 0 0 0
|
|
21 22 1 0 0 0 0
|
|
21 24 1 0 0 0 0
|
|
22 25 2 0 0 0 0
|
|
23 25 1 0 0 0 0
|
|
23 26 1 0 0 0 0
|
|
25 27 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JECVUI
|
|
RDKit 3D
|
|
JECVUI
|
|
24 23 0 0 0 0 0 0 0 0999 V2000
|
|
5.4311 1.1809 9.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6113 1.2853 8.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6100 0.5790 8.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0434 2.2115 7.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2275 2.9324 7.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9556 4.1652 8.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8499 4.5398 8.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1031 4.8984 8.2341 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1127 6.2487 8.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5867 2.4338 6.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1648 3.1697 5.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4459 1.7460 5.6950 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8410 1.8645 4.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0718 0.3384 10.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4832 1.0051 9.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3294 2.0956 10.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9400 4.4947 7.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1303 6.5011 9.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7929 6.9158 7.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4307 6.3494 9.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0224 1.1447 6.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9497 1.2339 4.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5676 2.9081 4.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5551 1.5414 3.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 14 1 0 0 0 0
|
|
1 15 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JEFRAN
|
|
RDKit 3D
|
|
JEFRAN
|
|
36 36 0 0 0 0 0 0 0 0999 V2000
|
|
0.9996 2.4324 6.2609 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7907 3.1789 7.6893 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7892 0.7235 5.2555 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3640 3.0344 5.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8085 1.4004 5.9513 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.6302 2.6343 5.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4002 -0.0857 5.3687 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1799 4.7862 5.2174 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4531 0.9162 5.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1830 3.4681 5.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6537 1.7442 5.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7215 2.3940 6.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5878 3.7344 5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.6870 1.7684 3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9692 -1.3780 4.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7769 -0.0088 5.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8120 5.6967 4.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4228 5.3945 5.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.3381 4.5183 5.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.6086 4.1855 4.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.5776 3.3312 5.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.1364 0.8346 4.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.2703 2.3134 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.7328 1.5193 3.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8147 -1.9811 4.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4442 -1.9433 5.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3014 -1.2529 3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2971 0.8378 5.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3500 -0.9067 5.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8104 0.0939 6.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3445 5.2321 3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3527 6.6106 4.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5397 5.9822 5.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2888 4.8575 5.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4734 5.3997 6.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5179 6.4338 5.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 12 2 0 0 0 0
|
|
3 9 2 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 10 2 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
5 11 2 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
17 33 1 0 0 0 0
|
|
18 34 1 0 0 0 0
|
|
18 35 1 0 0 0 0
|
|
18 36 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JEHCUU01
|
|
RDKit 3D
|
|
JEHCUU01
|
|
22 23 0 0 0 0 0 0 0 0999 V2000
|
|
2.3961 0.6117 8.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5238 0.4802 8.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7781 0.6907 8.3256 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8185 1.0681 7.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7468 1.2443 6.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4894 0.9968 6.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1860 1.6381 4.9320 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4974 1.6983 5.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9222 1.3623 6.2898 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3740 0.0914 10.0518 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3495 1.1419 5.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1545 0.8518 6.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2837 1.3215 6.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1991 -0.0155 10.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4421 -0.0712 10.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0171 1.5400 7.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1362 -0.1903 7.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1757 1.9770 4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9556 1.6049 5.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3915 2.0250 7.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5100 0.3039 7.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6867 0.9935 5.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JEVXIR
|
|
RDKit 3D
|
|
JEVXIR
|
|
26 26 0 0 0 0 0 0 0 0999 V2000
|
|
1.1760 0.5193 6.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4527 3.1125 3.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0645 -0.5728 2.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6166 0.4542 4.7723 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1331 1.2560 3.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2225 2.2582 3.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0902 2.1629 1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3624 1.5892 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7508 0.2237 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8455 0.2507 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4162 1.2727 4.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3881 1.3925 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2796 2.5641 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.4627 3.1695 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1644 -0.1482 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6407 2.0011 5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.9131 0.9770 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7781 2.1669 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7187 3.5307 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9655 1.0780 5.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.9556 1.5423 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5377 -0.5126 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.8558 2.3433 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.1871 0.7055 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5076 2.7559 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8740 -0.3235 4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 20 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
2 6 2 0 0 0 0
|
|
3 10 2 0 0 0 0
|
|
4 26 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
5 11 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JEWPIK
|
|
RDKit 3D
|
|
JEWPIK
|
|
19 21 0 0 0 0 0 0 0 0999 V2000
|
|
3.8031 8.6421 0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0586 8.4622 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7625 8.5747 2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4400 8.7836 2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8871 8.8512 1.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6116 8.7858 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6416 8.5786 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1024 8.4646 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1507 8.2684 0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5315 8.2716 -2.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9240 8.3836 3.6051 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3638 8.3904 -1.6115 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5457 8.8794 3.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4794 8.8820 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9240 8.0628 3.3625 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9883 8.3954 4.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3523 9.9278 3.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2452 9.9304 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4231 8.3997 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 9 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 10 2 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JEXREJ
|
|
RDKit 3D
|
|
JEXREJ
|
|
34 34 0 0 0 0 0 0 0 0999 V2000
|
|
13.6636 1.0459 2.8853 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.2498 3.7081 1.7997 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.0686 1.3810 2.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.2249 0.2692 4.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.6640 3.1683 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.2523 4.7627 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2179 1.7363 3.8515 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.7565 2.4523 2.7913 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5682 1.9263 3.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.5281 1.9968 4.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8925 2.1897 4.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3467 2.3285 3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4229 2.2416 1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0605 2.0536 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2289 1.7431 2.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7328 1.5727 5.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.2049 0.1373 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.6751 4.3638 2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2380 1.9000 5.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.5886 2.2218 5.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.7333 2.3296 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3881 2.0077 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2462 2.6955 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4097 0.9219 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2101 1.6147 3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9248 2.4745 5.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2080 0.7119 5.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6526 1.3932 5.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.4721 0.6985 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.1372 -0.0828 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.7635 -0.8022 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.5354 3.7111 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.9016 5.3364 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.4299 4.4982 3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
2 5 2 0 0 0 0
|
|
2 6 2 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
2 18 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 14 2 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
16 26 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
18 32 1 0 0 0 0
|
|
18 33 1 0 0 0 0
|
|
18 34 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JIGCIL
|
|
RDKit 3D
|
|
JIGCIL
|
|
15 16 0 0 0 0 0 0 0 0999 V2000
|
|
4.9002 0.9420 0.1189 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0470 -2.3784 1.8397 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7745 -0.3395 0.8206 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7563 -2.9198 2.0599 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1545 0.8856 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2953 0.2736 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8566 -1.1755 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5154 -0.9085 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8608 -2.0301 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4098 -2.3047 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2341 0.4902 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1629 1.7888 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9023 -1.5214 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9747 -2.3349 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2044 -3.2641 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 9 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
6 8 2 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 13 1 0 0 0 0
|
|
10 14 1 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JIKHUG
|
|
RDKit 3D
|
|
JIKHUG
|
|
28 29 0 0 0 0 0 0 0 0999 V2000
|
|
0.7616 -1.0556 3.1552 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5844 -2.3503 2.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1604 -2.8220 1.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3127 -3.1127 3.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0556 -2.7149 4.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8400 -3.4863 5.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8497 -1.3085 4.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9068 -0.5690 6.4929 I 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0365 -0.5679 4.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7035 -0.1936 2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9904 0.5814 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9499 1.5466 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8880 0.7990 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7007 2.4088 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7272 3.1469 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3091 1.5221 2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3026 0.7221 3.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4449 -4.0594 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2275 0.4654 4.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4972 -0.8236 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1603 1.1594 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5683 -0.1209 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4085 2.1882 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6452 1.3952 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0015 3.1141 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2941 3.8568 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1114 0.8846 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7681 2.1493 3.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 2 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JITMII
|
|
RDKit 3D
|
|
JITMII
|
|
32 33 0 0 0 0 0 0 0 0999 V2000
|
|
0.1175 11.2534 2.3076 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4569 10.9280 1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2384 9.9335 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2919 9.9444 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9472 10.6045 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1185 10.4257 3.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0426 12.6892 2.3696 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7840 8.5900 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0279 8.1030 1.9676 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8473 7.6286 0.0096 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0451 8.7353 1.4369 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0639 10.4521 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9190 9.3844 -0.9715 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3486 9.6056 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.1366 8.3425 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5778 7.1290 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0634 7.0061 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3601 8.3262 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0041 10.7743 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0977 10.6479 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6680 11.4085 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0991 9.7592 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7682 10.4724 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4471 9.8274 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.1929 8.4793 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0848 8.1585 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0717 6.2155 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8047 7.2276 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8466 6.7160 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6774 6.2112 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5214 8.5906 -2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7137 8.2046 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 2 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 32 1 0 0 0 0
|
|
18 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
JIXBAT
|
|
RDKit 3D
|
|
JIXBAT
|
|
27 27 0 0 0 0 0 0 0 0999 V2000
|
|
0.4917 0.6298 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2502 -0.2879 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9110 -1.0969 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1606 -1.7650 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8107 -2.5202 -3.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1993 -2.6032 -3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9549 -1.9427 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3075 -1.1849 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1444 1.7990 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6383 0.1820 2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0046 3.8123 1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9613 -0.1559 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3813 2.2638 -0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8121 -0.1873 3.5008 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6750 2.5586 1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7900 -3.3527 -4.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9192 0.2036 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0750 -1.7055 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2358 -3.0439 -3.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0388 -2.0065 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8999 -0.6717 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2196 4.4598 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0764 3.6729 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3794 4.3073 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7522 -3.3378 -3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1149 2.9476 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1342 1.6388 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 2 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 12 2 0 0 0 0
|
|
2 17 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 8 2 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
10 14 3 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
16 25 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KAKGOS
|
|
RDKit 3D
|
|
KAKGOS
|
|
28 30 0 0 0 0 0 0 0 0999 V2000
|
|
1.9561 5.6832 0.1338 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5451 7.7997 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3839 9.9697 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9824 6.6832 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1912 6.5110 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2733 7.4590 -3.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1244 8.5700 -3.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9142 8.7419 -2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8446 7.7778 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3844 8.7620 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0651 7.6867 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3843 6.6494 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6427 5.7976 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6313 7.7929 2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0567 7.7197 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5089 5.6707 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6592 7.3450 -4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1631 9.3072 -4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5641 9.6053 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8210 5.2909 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5361 6.3960 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5703 5.0297 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5229 8.6597 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9025 7.9201 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3599 6.8990 3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8676 8.5810 3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9703 6.8124 3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0928 7.8028 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
3 10 2 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KAMCUW
|
|
RDKit 3D
|
|
KAMCUW
|
|
35 37 0 0 0 0 0 0 0 0999 V2000
|
|
3.2675 3.1093 10.3949 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5499 2.1616 9.0605 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4573 3.5619 9.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6916 4.3063 11.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0117 4.9857 9.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1444 7.0441 10.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9977 6.0836 9.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8782 6.2068 8.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7786 5.4254 7.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7720 7.2350 8.4544 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9018 8.2007 9.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6986 9.1233 9.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0717 8.0646 10.5117 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6750 9.1368 13.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1523 8.9912 12.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0823 9.6206 13.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7586 8.5627 12.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0867 10.8595 12.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2048 11.6882 12.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2905 10.2945 11.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1672 9.0844 11.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2178 4.6000 11.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3414 4.0318 11.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1832 5.1275 9.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3658 7.3163 7.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2145 9.3956 11.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5158 7.0468 11.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6500 9.7918 14.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1858 11.4722 12.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2077 12.4441 12.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7696 10.9851 10.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3299 9.9865 10.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1924 9.8531 14.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7292 8.1608 14.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0035 8.6337 13.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 22 1 0 0 0 0
|
|
4 23 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 24 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
6 27 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
14 33 1 0 0 0 0
|
|
14 34 1 0 0 0 0
|
|
15 35 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 18 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
17 21 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 20 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
19 30 1 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
20 31 1 0 0 0 0
|
|
20 32 1 0 0 0 0
|
|
21 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KANZOO
|
|
RDKit 3D
|
|
KANZOO
|
|
40 43 0 0 0 0 0 0 0 0999 V2000
|
|
0.3490 9.3048 4.6525 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9458 7.0785 8.9950 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5296 2.7289 7.0981 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6986 7.0947 4.6103 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1665 8.0177 5.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2254 8.0392 6.7347 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8972 6.9996 7.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1752 4.9358 7.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6939 4.0209 6.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6172 4.0125 5.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9606 5.0422 4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3576 6.0708 5.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5085 5.9528 6.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8088 5.0534 3.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5871 4.1923 2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8201 3.9054 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7941 4.2794 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7347 5.2708 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2721 6.7296 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5661 2.0101 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3189 0.9101 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9336 1.4782 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5267 2.5193 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4829 3.0567 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7908 4.9002 1.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9176 6.8943 0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5703 5.9550 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8599 3.2527 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8823 4.4675 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3324 4.6410 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7525 5.1855 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3459 7.0690 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8942 7.3703 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6461 0.1017 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1230 0.4968 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7845 1.3039 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2155 0.6792 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3860 2.2731 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6943 1.1039 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7213 7.8482 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 23 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
17 24 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 25 1 0 0 0 0
|
|
18 31 1 0 0 0 0
|
|
19 26 1 0 0 0 0
|
|
19 32 1 0 0 0 0
|
|
19 33 1 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
20 22 1 0 0 0 0
|
|
20 23 1 0 0 0 0
|
|
20 24 1 0 0 0 0
|
|
21 34 1 0 0 0 0
|
|
21 35 1 0 0 0 0
|
|
21 36 1 0 0 0 0
|
|
22 37 1 0 0 0 0
|
|
22 38 1 0 0 0 0
|
|
22 39 1 0 0 0 0
|
|
26 40 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KATNAU
|
|
RDKit 3D
|
|
KATNAU
|
|
31 33 0 0 0 0 0 0 0 0999 V2000
|
|
1.2055 2.9481 0.0273 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4838 4.1729 0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7492 1.6760 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3689 2.8131 -1.5762 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9352 3.3051 0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1869 3.1779 -3.5364 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8673 2.8809 -3.4327 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8480 3.1942 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8074 3.2248 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5415 2.9475 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7398 3.3414 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9424 2.9816 -4.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1967 3.5829 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9844 3.2801 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2724 3.3818 2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4527 3.4652 4.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3489 3.4492 5.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0668 3.3507 4.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8827 3.2671 3.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7645 2.9707 -4.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4110 2.6518 -5.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6103 4.0167 -4.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0631 2.3526 -4.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4716 3.6711 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4923 4.5096 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7749 2.7584 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1532 3.3962 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4554 3.5426 4.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4864 3.5139 6.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2030 3.3391 5.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8601 3.1954 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
4 10 2 0 0 0 0
|
|
5 8 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 11 2 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 19 2 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
17 29 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 30 1 0 0 0 0
|
|
19 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KEFJEK
|
|
RDKit 3D
|
|
KEFJEK
|
|
25 26 0 0 0 0 0 0 0 0999 V2000
|
|
4.6548 0.4264 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3883 -0.7518 -0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3245 -1.6190 -0.9813 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0623 0.7286 -0.4180 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9306 3.8964 0.6016 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0883 1.6532 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9186 0.4670 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6817 -0.5246 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6440 -1.7483 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.0882 -3.0190 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3882 -3.2202 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.2724 -2.1499 -2.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.8544 -0.8834 -2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.5522 -0.6866 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9499 1.3644 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9632 2.7606 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0557 1.4584 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0660 2.3868 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6266 2.0461 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7895 -2.4773 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.4204 -3.8757 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.7070 -4.2127 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.2837 -2.3006 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.5391 -0.0410 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.2711 0.3192 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
3 20 1 0 0 0 0
|
|
4 8 2 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
5 16 3 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
7 15 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 14 2 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KEJFOU
|
|
RDKit 3D
|
|
KEJFOU
|
|
21 21 0 0 0 0 0 0 0 0999 V2000
|
|
1.5706 0.7176 4.5883 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3256 -0.0354 4.1743 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
1.9247 0.8014 6.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3758 2.2600 4.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1741 2.2292 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3576 0.8050 1.9924 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9651 0.4065 3.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1620 1.4459 2.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1476 2.5555 2.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2373 1.5253 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8048 3.9141 3.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1629 2.6305 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4880 3.8667 3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0501 4.6688 3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3662 4.2717 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3635 3.3498 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6487 2.9292 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6702 1.6646 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1218 0.8476 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4664 0.2767 2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5229 -0.5101 3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 10 2 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
11 15 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M END
|
|
$$$$
|
|
KEMFAJ
|
|
RDKit 3D
|
|
KEMFAJ
|
|
29 30 0 0 0 0 0 0 0 0999 V2000
|
|
3.9899 5.5785 4.9957 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0062 2.3965 6.2803 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8023 3.3801 7.3468 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5716 1.1347 6.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9447 5.6309 3.4624 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1994 4.2949 3.7056 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7029 2.9220 4.9386 N 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-2.6145 0.7249 5.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7951 6.4135 4.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2024 4.1139 4.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3083 1.9011 5.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2669 2.8160 6.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0391 2.4214 5.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3083 1.1256 5.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2557 0.2083 5.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0551 0.5923 5.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7689 7.9022 4.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8269 8.4793 5.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4757 3.8289 6.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8405 3.1437 5.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4435 -0.8152 4.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8701 -0.1206 5.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3324 1.4327 4.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7729 -0.1620 4.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7737 8.3171 4.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4377 8.2185 3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8050 8.1108 4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8067 9.5715 5.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1437 8.2096 6.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
2 4 2 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
5 9 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 10 2 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
8 24 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 21 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 22 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
17 25 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
18 28 1 0 0 0 0
|
|
18 27 1 0 0 0 0
|
|
M CHG 1 7 -1
|
|
M END
|
|
$$$$
|
|
KEWJIF
|
|
RDKit 3D
|
|
KEWJIF
|
|
11 11 0 0 0 0 0 0 0 0999 V2000
|
|
7.9626 2.9149 0.2464 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2595 1.4482 -0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6148 0.5414 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9102 1.0978 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0022 2.4194 1.5267 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6223 -0.7738 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1785 0.2804 2.2509 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6253 0.8884 3.1832 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
5.1012 1.4075 4.0540 N 0 5 0 0 0 0 0 0 0 0 0 0
|
|
8.1292 -1.1159 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1317 -1.4622 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
M CHG 1 8 1
|
|
M CHG 1 9 -1
|
|
M END
|
|
$$$$
|
|
KIBDII
|
|
RDKit 3D
|
|
KIBDII
|
|
28 28 0 0 0 0 0 0 0 0999 V2000
|
|
8.8069 10.5842 -2.2710 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6042 11.2509 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.9189 11.2330 -1.8704 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.6681 10.1957 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.0937 8.7858 -0.7266 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.5173 9.3485 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3226 12.0262 -0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.9764 10.1621 -2.0643 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.9153 9.0524 -1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.2404 9.6280 -2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.8033 10.6333 -3.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.5485 11.2416 -2.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5144 10.5755 -1.9352 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
6.9286 9.4846 -1.9294 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
6.9323 11.6395 -1.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2530 8.5715 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.9677 10.2580 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.5897 9.5452 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3643 12.2820 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.0653 12.5928 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.0208 8.6935 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.5986 8.2231 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.9096 8.8600 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.7550 10.1422 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.5686 11.3829 -3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.5516 10.1155 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.8676 11.5885 -3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.8044 12.0862 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 24 1 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 26 1 0 0 0 0
|
|
11 25 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 28 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
13 15 2 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
M CHG 1 13 1
|
|
M CHG 1 14 -1
|
|
M END
|
|
$$$$
|
|
KIGKIU
|
|
RDKit 3D
|
|
KIGKIU
|
|
15 16 0 0 0 0 0 0 0 0999 V2000
|
|
3.4724 4.0492 1.8753 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9888 6.1133 1.9540 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7931 6.7160 3.5694 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0489 6.4762 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2727 5.5118 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4593 5.7773 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7398 4.7332 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8411 3.4323 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6651 3.1662 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3768 4.2115 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8964 7.4328 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3756 6.7819 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0980 4.9322 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2777 2.6256 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7468 2.1565 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KINKUN
|
|
RDKit 3D
|
|
KINKUN
|
|
31 31 0 0 0 0 0 0 0 0999 V2000
|
|
3.5124 2.9647 8.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8124 3.1391 7.6451 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6498 3.9879 8.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5109 3.5397 9.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5735 2.6535 10.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5838 2.1180 9.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1437 2.7266 6.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5091 2.0110 5.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2209 1.7361 4.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8120 1.5360 3.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9263 1.3097 5.6251 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8061 2.4901 4.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0621 2.4807 3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9325 3.9154 5.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3762 1.9841 5.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3472 5.0358 8.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7028 3.9052 8.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2132 3.9373 10.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5064 2.3081 11.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5850 2.1077 9.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8377 1.0947 9.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1501 3.0748 6.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0334 1.4656 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2958 3.0642 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0249 2.9319 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2074 4.5810 4.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9227 4.3447 5.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7316 3.9542 6.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1368 1.9735 6.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2230 0.9722 4.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3615 2.6333 4.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
9 10 3 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 15 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KINWEJ
|
|
RDKit 3D
|
|
KINWEJ
|
|
39 43 0 0 0 0 0 0 0 0999 V2000
|
|
4.1799 7.6148 2.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5900 7.2149 3.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5554 6.4554 2.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9036 5.2026 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0375 5.1045 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.7945 6.2484 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4290 7.5053 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2989 7.5735 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4416 8.4903 3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3922 9.4375 2.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8345 9.0004 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8230 8.8634 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6069 9.7678 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7683 7.7082 -0.7569 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0493 6.5851 -0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2778 6.5884 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0036 7.7653 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1823 9.1035 3.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5507 5.5060 0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7029 4.3245 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8872 3.2170 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3927 7.0211 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6045 6.9603 4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3236 4.3265 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3442 4.1348 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6766 6.1498 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0092 8.3918 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9307 8.9373 3.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7005 10.4856 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1383 9.7825 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4218 7.6347 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9479 8.0163 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3843 9.2550 4.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2677 9.6374 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3341 4.5200 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7569 4.0287 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9669 2.2916 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8324 3.5036 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2298 3.0270 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 22 1 0 0 0 0
|
|
1 18 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 23 1 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 24 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 25 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 26 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 27 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 28 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 29 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 30 1 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
14 31 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 19 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
18 34 1 0 0 0 0
|
|
18 33 1 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
20 36 1 0 0 0 0
|
|
20 35 1 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
21 39 1 0 0 0 0
|
|
21 38 1 0 0 0 0
|
|
21 37 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KIRCOD
|
|
RDKit 3D
|
|
KIRCOD
|
|
21 21 0 0 0 0 0 0 0 0999 V2000
|
|
5.0898 4.3798 13.2168 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0077 5.8243 12.2194 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7395 6.4901 12.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9980 5.7847 11.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3670 6.6392 9.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8122 7.7041 9.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3803 6.0937 9.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7774 6.8932 8.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2642 4.5192 10.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0731 4.4178 11.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0059 3.5126 10.2757 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4239 2.2321 9.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0147 6.0534 13.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7664 7.5733 12.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5910 6.3752 7.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1459 7.8668 8.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9452 7.0141 7.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9965 3.6599 10.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1232 1.6673 9.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4788 2.3703 9.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2400 1.6975 10.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KITREK
|
|
RDKit 3D
|
|
KITREK
|
|
30 31 0 0 0 0 0 0 0 0999 V2000
|
|
-0.2580 0.9261 2.7308 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-0.1799 0.9905 4.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1458 2.1183 4.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0502 3.1612 3.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3046 3.1880 2.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4814 1.9628 1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6121 1.8028 0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1764 4.4771 2.1042 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4333 5.1288 3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6676 4.3102 4.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8448 4.3555 5.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9990 3.4977 4.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7095 2.0973 4.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6797 1.2534 3.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0419 0.6162 2.2962 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7153 -0.1226 2.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1530 0.0414 1.4716 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
2.6818 1.9973 1.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2816 0.1291 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0464 0.0608 4.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4646 0.9088 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5787 2.6474 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7994 6.1466 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1490 5.4047 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5354 4.0003 5.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9091 3.7041 5.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1811 3.7555 3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6287 1.7785 3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8563 0.3887 4.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7672 1.7963 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 19 1 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 25 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
12 26 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 18 1 0 0 0 0
|
|
15 17 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
18 30 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M CHG 1 17 -1
|
|
M END
|
|
$$$$
|
|
KIYGAA
|
|
RDKit 3D
|
|
KIYGAA
|
|
20 19 0 0 0 0 0 0 0 0999 V2000
|
|
2.0552 3.8860 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7807 3.1747 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9697 2.3137 0.5816 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3261 2.4277 2.6433 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2129 4.0163 1.2558 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4821 4.6612 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6619 3.8582 -0.3067 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6690 5.2741 0.9793 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5957 5.6165 0.4178 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7820 4.9493 3.4802 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6817 5.2730 4.2147 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1314 6.7974 3.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3530 7.6916 3.0268 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6023 6.9714 3.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9807 7.7291 4.8279 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6852 6.3288 2.6678 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8105 3.1352 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3934 7.3288 3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9632 7.9158 4.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3023 8.1858 5.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 16 2 0 0 0 0
|
|
15 19 1 0 0 0 0
|
|
15 20 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KOBXOO
|
|
RDKit 3D
|
|
KOBXOO
|
|
14 14 0 0 0 0 0 0 0 0999 V2000
|
|
-1.6392 0.6019 5.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3514 2.2595 3.7756 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
1.7784 3.2298 5.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4701 0.9493 7.3083 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5974 1.6498 8.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2456 3.1497 7.8525 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7716 2.5331 4.9056 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
0.3097 2.3267 7.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0598 2.0256 6.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0978 1.1182 5.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2123 0.3528 7.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8233 1.9647 9.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3873 3.1942 8.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9175 3.6040 7.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 2 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 7 1
|
|
M END
|
|
$$$$
|
|
KOBZEG
|
|
RDKit 3D
|
|
KOBZEG
|
|
39 42 0 0 0 0 0 0 0 0999 V2000
|
|
2.4738 8.9673 8.2801 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9139 6.9685 6.2091 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3215 7.2434 8.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9189 6.4167 7.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7582 4.9520 7.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3017 4.1723 6.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9068 4.3908 8.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3166 5.2510 9.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4796 6.7213 9.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9301 7.4834 10.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8752 3.0047 8.7028 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4961 4.8166 10.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1696 4.4416 11.5530 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2108 2.1362 9.5428 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8678 0.5769 11.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2289 0.6293 10.2393 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7272 1.5050 10.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0086 1.7893 11.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6971 2.8813 10.8932 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8774 3.1414 11.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4090 2.3726 12.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6894 1.2657 12.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4726 0.9682 12.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0499 1.5900 9.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0241 1.9822 8.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7510 3.0941 7.5948 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6564 3.4538 6.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8326 2.7668 6.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.1026 1.6384 7.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1888 1.2389 8.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4071 4.0160 11.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3601 2.6308 12.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0674 0.6379 13.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8947 0.1081 12.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4046 4.3417 6.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.5236 3.1035 5.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.0169 1.0724 7.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3877 0.3607 8.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4122 2.5702 7.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
11 39 1 0 0 0 0
|
|
12 13 3 0 0 0 0
|
|
14 17 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 17 2 0 0 0 0
|
|
16 24 2 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
18 23 1 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
20 21 2 0 0 0 0
|
|
20 31 1 0 0 0 0
|
|
21 22 1 0 0 0 0
|
|
21 32 1 0 0 0 0
|
|
22 23 2 0 0 0 0
|
|
22 33 1 0 0 0 0
|
|
23 34 1 0 0 0 0
|
|
24 25 1 0 0 0 0
|
|
25 26 2 0 0 0 0
|
|
25 30 1 0 0 0 0
|
|
26 27 1 0 0 0 0
|
|
27 28 2 0 0 0 0
|
|
27 35 1 0 0 0 0
|
|
28 29 1 0 0 0 0
|
|
28 36 1 0 0 0 0
|
|
29 30 2 0 0 0 0
|
|
29 37 1 0 0 0 0
|
|
30 38 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KODFUE
|
|
RDKit 3D
|
|
KODFUE
|
|
31 31 0 0 0 0 0 0 0 0999 V2000
|
|
4.4568 3.3300 0.9423 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0800 3.7850 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0904 4.2565 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5140 4.7667 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3503 3.7656 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6821 4.9286 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7978 2.5939 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9558 2.5863 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1610 2.3269 2.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9766 2.0542 3.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1344 0.5304 3.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9783 -0.1363 3.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4776 3.0403 4.9159 I 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3852 2.9482 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3364 5.0177 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9116 3.4051 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6095 5.7677 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8007 4.8349 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2344 4.2500 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6242 4.5974 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4017 5.7534 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6969 5.3226 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4051 1.8805 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9431 2.0415 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4031 2.9507 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9427 2.2897 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0787 0.2641 3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1810 0.0979 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1109 -1.2230 3.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9172 0.1894 4.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0237 0.0864 3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 15 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 17 1 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
7 24 1 0 0 0 0
|
|
7 25 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 13 1 0 0 0 0
|
|
10 26 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
11 28 1 0 0 0 0
|
|
12 29 1 0 0 0 0
|
|
12 30 1 0 0 0 0
|
|
12 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KOFNIC
|
|
RDKit 3D
|
|
KOFNIC
|
|
32 34 0 0 0 0 0 0 0 0999 V2000
|
|
4.5437 3.0583 1.8776 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0064 1.9965 2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4521 2.4881 3.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0499 3.4063 3.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9478 2.9875 3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2753 2.1490 3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7112 4.2705 4.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9199 4.2087 5.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6076 5.1918 3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1220 4.0349 4.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3357 1.4952 4.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5792 0.5176 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8881 0.3008 2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4435 -0.1463 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0624 0.2359 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0834 2.3062 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0076 1.7598 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3498 3.3702 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1066 1.9392 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7331 2.1633 -3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2264 2.7737 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9932 3.8179 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2409 2.8612 4.2664 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7267 1.9655 -0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9460 0.7228 -0.7200 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5521 0.6918 -1.9859 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6079 2.3914 0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0187 4.3949 1.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9313 4.6519 5.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4223 1.1060 3.8843 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8084 1.0063 5.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4959 0.4127 5.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 28 2 0 0 0 0
|
|
1 27 2 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 16 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 23 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
5 23 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
10 29 2 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
11 31 1 0 0 0 0
|
|
11 30 2 0 0 0 0
|
|
12 15 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
16 24 1 0 0 0 0
|
|
16 18 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
19 26 1 0 0 0 0
|
|
19 21 2 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
21 24 1 0 0 0 0
|
|
21 22 1 0 0 0 0
|
|
24 25 1 0 0 0 0
|
|
25 26 2 0 0 0 0
|
|
31 32 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KOJZOY
|
|
RDKit 3D
|
|
KOJZOY
|
|
21 21 0 0 0 0 0 0 0 0999 V2000
|
|
9.7797 0.5693 1.5976 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6685 1.5184 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.0648 1.1096 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2700 2.3250 1.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.1120 0.2048 1.5947 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.4591 0.7480 1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.9551 -1.1643 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.9126 -1.9281 1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.5539 -1.6769 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4301 -3.0118 1.5035 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7793 -3.5067 2.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.5144 -0.8015 1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2029 -1.2427 1.5977 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0007 2.5596 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0816 1.3775 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.2084 -0.0105 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.5314 1.5590 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0216 -2.2425 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4262 -0.6074 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0418 1.3483 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.6720 1.1573 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
2 15 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
9 12 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KOKMIG
|
|
RDKit 3D
|
|
KOKMIG
|
|
30 30 0 0 0 0 0 0 0 0999 V2000
|
|
-1.0745 0.0676 8.6369 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2387 -1.1678 8.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1931 1.3935 8.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3423 0.1233 9.6554 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.6570 0.7040 9.8005 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.6331 0.2444 12.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.4365 0.7574 7.7983 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2371 -0.7289 6.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6164 1.7116 6.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1271 0.4854 7.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.5815 1.1683 7.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.5457 0.5335 9.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.6690 0.4636 11.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1662 1.3787 8.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7098 2.7901 8.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2472 -0.0803 10.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2526 -1.0035 5.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.8992 -0.5374 5.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.6303 -1.5978 6.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6090 2.5977 7.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2354 1.9457 5.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5948 1.5484 6.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.9438 2.1452 7.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.3940 0.4407 7.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3480 1.2510 5.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2483 0.9985 7.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7290 0.7202 9.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1374 3.4587 7.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6202 3.1839 9.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7611 2.8203 8.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
5 12 2 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
6 13 3 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
11 25 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
KOLCUJ
|
|
RDKit 3D
|
|
KOLCUJ
|
|
29 29 0 0 0 0 0 0 0 0999 V2000
|
|
3.3426 9.9844 3.3235 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0574 7.1579 3.3295 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6708 5.5238 3.5721 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2823 11.8976 5.4330 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4963 12.0264 4.5266 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6507 12.8646 2.7712 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0185 5.1196 5.2849 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9345 7.9254 6.0993 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8647 7.0279 4.1496 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6506 4.7635 1.5912 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2899 7.2629 2.9888 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3729 6.9919 0.9545 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8330 9.1930 4.7002 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5213 6.9262 4.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9113 7.8989 4.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1823 11.6762 4.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1714 6.8118 4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5252 6.1785 2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2061 7.4232 6.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0804 8.1264 6.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4123 7.7212 7.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8651 6.6144 8.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9862 5.9142 8.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6565 6.3171 6.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7080 8.9923 6.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4598 8.2723 8.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3466 6.3004 9.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3431 5.0544 8.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5306 5.7551 6.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
2 17 1 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
3 18 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
13 15 2 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 19 1 0 0 0 0
|
|
19 20 2 0 0 0 0
|
|
19 24 1 0 0 0 0
|
|
20 21 1 0 0 0 0
|
|
20 25 1 0 0 0 0
|
|
21 22 2 0 0 0 0
|
|
21 26 1 0 0 0 0
|
|
22 23 1 0 0 0 0
|
|
22 27 1 0 0 0 0
|
|
23 24 2 0 0 0 0
|
|
23 28 1 0 0 0 0
|
|
24 29 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
MAPMIP03
|
|
RDKit 3D
|
|
MAPMIP03
|
|
28 27 0 0 0 0 0 0 0 0999 V2000
|
|
5.1317 7.4034 -4.8669 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3630 5.2814 1.0734 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
4.2678 7.4746 -3.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9503 6.5181 -2.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0251 6.7327 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7164 5.7707 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7603 6.0930 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3500 8.5462 -5.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8304 6.1796 -5.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3910 5.7348 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8272 3.8706 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8177 8.4624 -3.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4040 5.5358 -3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5890 7.7287 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1548 4.7817 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3551 7.1202 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4206 8.6947 -5.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9575 9.4769 -5.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8540 8.3726 -6.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4806 5.8351 -4.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1107 5.3894 -5.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4583 6.3335 -6.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4974 5.1018 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1173 6.7798 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8654 5.6291 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9115 3.8713 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5429 3.3420 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3479 3.3970 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
10 25 1 0 0 0 0
|
|
10 24 1 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
11 28 1 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
11 26 1 0 0 0 0
|
|
M CHG 1 2 1
|
|
M END
|
|
$$$$
|
|
NAESCB01
|
|
RDKit 3D
|
|
NAESCB01
|
|
18 17 0 0 0 0 0 0 0 0999 V2000
|
|
2.6862 12.1598 -0.2130 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7011 10.0619 0.3024 S 0 5 0 0 0 0 0 0 0 0 0 0
|
|
2.3339 10.4892 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3110 9.5406 -0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0562 8.1194 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6910 9.8692 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1659 7.7680 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8908 9.9200 -2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1003 7.7989 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8054 7.5330 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0305 10.7882 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3486 9.0896 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0042 6.6954 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4330 8.3072 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1601 8.0170 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9384 10.1324 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2744 10.6909 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6274 8.9615 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M END
|
|
$$$$
|
|
PHOSLB10
|
|
RDKit 3D
|
|
PHOSLB10
|
|
34 34 0 0 0 0 0 0 0 0999 V2000
|
|
9.7873 4.6720 15.0115 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9049 4.3009 13.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.2517 6.1503 14.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9291 4.7963 16.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.0836 3.7453 15.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.0755 1.7810 15.8932 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.3328 1.8303 15.4247 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9790 5.3445 12.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7237 6.3676 13.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2429 5.1547 11.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.0637 7.6560 12.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.1343 2.5195 15.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9742 1.4094 15.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7941 1.7416 17.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.5650 2.5113 15.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.4296 0.3961 15.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6148 4.2674 10.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1757 5.0142 11.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3492 6.0090 10.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6156 7.7511 11.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7091 8.4930 13.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.1486 7.7479 12.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6129 0.4071 15.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1402 2.1101 15.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0279 2.4758 17.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.4349 0.7482 17.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6918 1.9542 17.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.6198 2.6182 13.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.4508 1.9613 15.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.6237 3.5057 15.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.2257 0.1552 16.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.4268 0.0095 15.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.7211 -0.1462 15.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2896 1.3912 13.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
5 12 2 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
13 34 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
16 33 1 0 0 0 0
|
|
16 32 1 0 0 0 0
|
|
16 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
PIMTAZ01
|
|
RDKit 3D
|
|
PIMTAZ01
|
|
26 28 0 0 0 0 0 0 0 0999 V2000
|
|
5.9134 2.9256 5.7639 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9262 1.0546 7.5294 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7478 3.0271 8.3518 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3678 1.2485 5.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0572 0.4831 6.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9542 0.7602 8.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7728 1.9859 9.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2726 2.3511 7.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2497 2.4833 10.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6066 1.8145 11.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1105 2.2372 13.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2504 3.3308 13.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8871 4.0033 12.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3821 3.5815 10.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5015 1.2995 4.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1992 0.7752 4.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2286 -0.5907 6.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0087 0.6331 6.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9395 0.7337 9.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4596 -0.1854 9.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8269 1.6998 9.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2815 0.9621 11.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3989 1.7161 14.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8675 3.6634 14.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2218 4.8612 12.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0931 4.1226 9.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 7 1 0 0 0 0
|
|
3 8 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SABNOY
|
|
RDKit 3D
|
|
SABNOY
|
|
30 30 0 0 0 0 0 0 0 0999 V2000
|
|
15.0151 0.4670 -0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.6679 0.1130 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14.9039 0.0981 -2.5521 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.5749 0.4046 -2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.8960 0.7904 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.6860 0.7916 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.5513 1.0887 -1.4297 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.5773 1.4733 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3335 1.7286 -0.7757 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8546 1.6215 -2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5320 1.9341 -2.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9207 1.8555 -3.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.4935 1.2972 -3.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.1029 1.9849 1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8453 2.0385 3.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.9390 0.3725 -3.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16.8601 -0.1714 -1.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.0384 1.5860 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.5789 0.4798 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15.3569 -0.1593 -3.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.3217 1.0497 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2292 0.9961 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8663 2.1245 -3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3879 2.5634 -4.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9778 0.8348 -3.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2907 1.2525 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6994 2.9754 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2768 1.0609 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.6772 2.7485 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.1767 2.3383 3.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 19 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 17 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 20 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 16 2 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 13 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SADXAW
|
|
RDKit 3D
|
|
SADXAW
|
|
23 24 0 0 0 0 0 0 0 0999 V2000
|
|
-0.8122 3.9771 3.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1894 -0.6106 -0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1357 2.5420 2.5383 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8502 2.5089 2.2959 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8695 0.8812 0.9300 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2068 0.9425 1.1994 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5063 2.4092 1.9960 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7687 1.8950 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4864 4.1054 3.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1288 2.0284 2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2838 3.4971 2.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4989 0.3698 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0917 0.3585 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6845 3.5973 3.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6542 1.7734 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5832 4.0360 3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3460 4.9571 4.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6412 0.4088 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3259 0.8921 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5093 -0.6810 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6851 0.7224 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5529 1.8139 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5934 2.2532 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 11 2 0 0 0 0
|
|
2 13 2 0 0 0 0
|
|
3 10 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
5 8 2 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 15 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 14 2 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
15 21 1 0 0 0 0
|
|
15 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SAHSOJ
|
|
RDKit 3D
|
|
SAHSOJ
|
|
36 37 0 0 0 0 0 0 0 0999 V2000
|
|
0.9080 9.2944 -0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5562 7.9625 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4657 7.7700 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9547 9.0892 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0634 10.0859 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2096 11.0150 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7974 10.1146 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2252 12.4594 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0404 13.2318 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2296 6.8924 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0566 5.0992 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3778 3.8514 1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0342 3.2894 4.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2654 10.1173 -2.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5874 13.0626 0.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2973 6.3231 1.0786 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5335 6.4753 -2.0612 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
2.3667 6.5122 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7721 4.1722 3.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9369 2.0099 4.2895 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9685 9.3177 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9405 9.0867 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6663 10.5461 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2293 10.9181 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2685 12.5248 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3131 14.2838 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6513 12.8174 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0076 13.2160 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9192 5.5548 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3452 4.7874 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2068 3.3504 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4657 3.1515 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3704 3.7840 5.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3030 13.9896 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9786 5.1554 3.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6140 1.7227 3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 16 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 21 1 0 0 0 0
|
|
4 22 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 23 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 24 1 0 0 0 0
|
|
7 14 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
9 26 1 0 0 0 0
|
|
9 27 1 0 0 0 0
|
|
9 28 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 18 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
11 29 1 0 0 0 0
|
|
11 30 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 31 1 0 0 0 0
|
|
12 32 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 20 2 0 0 0 0
|
|
13 33 1 0 0 0 0
|
|
15 34 1 0 0 0 0
|
|
19 35 1 0 0 0 0
|
|
20 36 1 0 0 0 0
|
|
M CHG 1 17 -1
|
|
M END
|
|
$$$$
|
|
SALVEG
|
|
RDKit 3D
|
|
SALVEG
|
|
29 30 0 0 0 0 0 0 0 0999 V2000
|
|
1.5951 1.5674 -0.1450 S 0 2 0 0 0 0 0 0 0 0 0 0
|
|
1.0993 2.7558 0.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4555 -2.8563 0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6709 -0.1766 -1.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9136 0.8869 0.6261 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8990 -1.7112 -1.0513 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6895 -1.9172 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3875 -0.8557 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5731 -0.0953 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5434 0.1471 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1532 -0.5727 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8673 -2.6138 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7841 -0.9263 2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3692 -1.9371 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8986 -0.0362 2.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5582 1.5760 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7868 -1.3302 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1979 0.4700 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3353 0.4852 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2108 -2.2404 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5153 -3.5908 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8840 -2.7341 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2166 -1.4767 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2333 -2.5191 3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6266 -2.6476 2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9420 -1.4309 4.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7189 -0.6458 3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5260 0.5955 3.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3245 0.6133 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 11 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
M CHG 1 1 2
|
|
M END
|
|
$$$$
|
|
SAMXUZ
|
|
RDKit 3D
|
|
SAMXUZ
|
|
33 33 0 0 0 0 0 0 0 0999 V2000
|
|
5.7350 3.4181 0.7286 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2295 4.2315 1.6991 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5607 -0.5764 1.5340 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0427 2.0901 1.5741 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7431 1.0606 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4403 4.3652 0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1285 0.8759 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1479 2.3507 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4718 2.2647 2.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9864 -0.0237 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7681 2.7465 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2015 3.8356 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1352 3.9669 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4275 5.8143 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9246 6.2202 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4160 3.3270 3.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1026 1.7523 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4633 1.8432 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6113 -0.9893 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0650 -0.1199 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4860 0.2146 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0513 3.7880 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0203 2.0743 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0792 2.7793 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3338 4.3381 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1840 3.5658 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9371 3.4080 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1992 5.0103 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4293 6.2251 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8004 6.2975 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9281 7.3112 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5551 5.8173 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8995 5.8747 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
8 11 2 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
14 30 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 33 1 0 0 0 0
|
|
15 32 1 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SANKEX10
|
|
RDKit 3D
|
|
SANKEX10
|
|
31 33 0 0 0 0 0 0 0 0999 V2000
|
|
8.9769 3.9258 -1.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.1285 4.6462 -1.2108 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7229 5.9226 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4321 7.1466 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0032 6.7302 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6789 5.4233 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5937 4.3977 -0.7219 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8885 4.7343 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3390 6.0322 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7646 8.3244 -0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9990 2.4682 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.0817 1.8560 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2501 1.7382 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.5608 1.4553 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2764 2.1101 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.1041 0.6775 -1.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2130 1.9787 0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6096 1.7687 2.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4548 6.7169 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2787 7.5232 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6556 5.0931 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2453 3.4456 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0091 2.1439 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7739 0.8556 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.3165 2.4314 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.8359 2.6629 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4687 0.3778 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.2660 3.2017 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.3131 1.7689 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.8991 0.7016 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6676 1.9790 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
3 19 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 10 2 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 17 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 16 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 17 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
15 18 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
18 31 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SECDAF
|
|
RDKit 3D
|
|
SECDAF
|
|
35 37 0 0 0 0 0 0 0 0999 V2000
|
|
2.0507 -1.0750 9.6644 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1742 -1.6823 8.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5568 -1.6629 10.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8085 -0.8559 8.5513 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2039 -0.5381 7.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2714 -0.0467 9.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0077 1.1421 9.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4531 1.5269 9.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8818 1.9582 10.1350 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
1.8317 2.8741 10.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1638 3.2468 10.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1606 2.2773 10.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8220 0.9380 10.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4805 0.5879 9.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6670 -0.5976 8.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7868 -1.5983 8.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7068 0.1042 9.3067 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.0742 -0.1478 9.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.8530 0.7666 9.8726 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.1891 0.5792 9.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.8113 -0.4925 9.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.0081 -1.4278 8.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.6231 -1.2553 8.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8003 -1.3547 6.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7760 0.3927 7.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3210 -0.4336 6.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0659 3.6481 10.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4080 4.2970 10.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1931 2.5649 10.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5906 0.1706 10.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4236 0.9504 9.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7618 1.3442 10.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.8889 -0.5956 9.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.4447 -2.2905 8.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.0041 -1.9946 8.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 14 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
5 24 1 0 0 0 0
|
|
5 25 1 0 0 0 0
|
|
5 26 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
8 10 2 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 28 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 29 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 30 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 17 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
18 19 2 0 0 0 0
|
|
18 23 1 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
20 21 2 0 0 0 0
|
|
20 32 1 0 0 0 0
|
|
21 22 1 0 0 0 0
|
|
21 33 1 0 0 0 0
|
|
22 23 2 0 0 0 0
|
|
22 34 1 0 0 0 0
|
|
23 35 1 0 0 0 0
|
|
M CHG 1 9 -1
|
|
M END
|
|
$$$$
|
|
SEFRAW
|
|
RDKit 3D
|
|
SEFRAW
|
|
24 26 0 0 0 0 0 0 0 0999 V2000
|
|
1.2064 1.4611 2.5332 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1469 0.6999 3.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5871 -0.5144 2.8154 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6252 -0.9519 3.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2641 -0.2902 4.4691 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8584 0.9398 4.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6923 1.4666 4.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0159 2.6933 4.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3012 3.7686 5.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8619 4.7612 5.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4557 5.1687 4.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0219 3.9585 3.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0660 2.8079 3.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4513 1.5129 5.8446 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0805 -1.9234 3.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0730 -0.6894 4.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1937 4.3075 5.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5334 3.3303 6.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2271 4.2438 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9727 3.6564 3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5120 5.6493 6.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6504 4.3055 6.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6743 5.6485 3.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2483 5.9112 4.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 14 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 13 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 18 1 0 0 0 0
|
|
9 17 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SEFYIL
|
|
RDKit 3D
|
|
SEFYIL
|
|
32 31 0 0 0 0 0 0 0 0999 V2000
|
|
-1.1049 1.3531 1.3653 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3896 5.2589 4.4274 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6310 2.1762 1.6031 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1898 2.9662 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8578 1.1724 1.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6858 3.3197 2.8340 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6550 4.2105 3.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9270 4.2681 2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5263 2.2359 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0277 2.3522 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7531 2.8323 -2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8185 0.3397 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0494 0.6361 3.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8123 -1.1112 2.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1526 3.3701 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7324 4.7612 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7449 4.8339 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2700 3.2679 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2593 1.1791 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3340 3.4013 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3385 1.8270 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5734 1.9287 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9816 3.8971 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9849 2.3157 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3250 2.7616 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9207 0.5414 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0887 -0.0064 4.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9684 0.4947 3.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0450 1.6793 4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7981 -1.7980 3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9364 -1.3148 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6921 -1.3323 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 2 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
11 25 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 26 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 29 1 0 0 0 0
|
|
13 28 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
14 32 1 0 0 0 0
|
|
14 31 1 0 0 0 0
|
|
14 30 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SEGFIT
|
|
RDKit 3D
|
|
SEGFIT
|
|
23 23 0 0 0 0 0 0 0 0999 V2000
|
|
1.0411 2.4123 1.6986 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7846 -2.7416 -1.9028 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
4.3554 -3.7479 -0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5004 -0.7812 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2888 0.2068 0.8753 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7450 1.0876 -0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3691 1.1886 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4313 -1.6780 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5283 -2.8198 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3699 -1.6469 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2461 -0.5655 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1017 -0.5120 2.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0838 -1.5383 3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2157 -2.6215 3.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3561 -2.6778 2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7814 0.1952 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0247 0.2846 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0432 1.7337 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2613 0.2238 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7865 0.3235 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7571 -1.5022 4.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2148 -3.4304 4.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6932 -3.5291 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 2 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
3 9 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 17 1 0 0 0 0
|
|
6 18 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M END
|
|
$$$$
|
|
SEGNEX
|
|
RDKit 3D
|
|
SEGNEX
|
|
16 15 0 0 0 0 0 0 0 0999 V2000
|
|
1.2926 2.1849 6.6725 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7272 2.8242 8.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3755 2.0564 9.8270 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-4.2584 -0.0087 11.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4300 -1.3128 10.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6926 1.3658 8.2683 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2529 0.4679 9.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1453 -0.0007 8.1385 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5471 1.1488 7.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4471 0.7363 9.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2380 1.9869 9.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0355 -0.2995 10.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2341 2.2136 8.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6100 -0.5675 8.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0584 -0.2748 7.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.5914 0.8643 10.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 2 0 0 0 0
|
|
2 11 2 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
5 12 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
7 10 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
M CHG 1 3 -1
|
|
M END
|
|
$$$$
|
|
SEMXOX
|
|
RDKit 3D
|
|
SEMXOX
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
2.5402 2.6924 10.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1215 0.9889 11.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5319 -0.7887 7.2621 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8211 -1.9751 7.4037 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3011 -1.9952 8.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6644 -0.8491 9.1940 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9132 2.2769 7.4468 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5121 -1.3940 5.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8839 -1.0829 3.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6453 0.1913 3.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0263 1.1475 4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6550 0.8327 5.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9103 -0.4366 5.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4935 -0.0743 8.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1343 1.0398 8.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8634 1.5402 10.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3357 3.2436 11.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1098 1.7109 8.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7091 -2.3953 5.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3592 -1.8363 3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9348 0.4373 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8260 2.1398 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1353 1.5897 5.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4336 -0.6334 10.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2816 3.4997 11.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6751 2.5428 12.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9293 4.1586 11.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
2 16 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 24 1 0 0 0 0
|
|
7 18 3 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 18 1 0 0 0 0
|
|
17 25 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SETLIM
|
|
RDKit 3D
|
|
SETLIM
|
|
26 27 0 0 0 0 0 0 0 0999 V2000
|
|
9.3471 2.2160 1.4061 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8774 1.4329 2.5667 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1423 0.4638 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2425 -0.5211 1.5749 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5087 0.6304 0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5087 1.7480 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8211 2.9717 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6701 4.0008 -1.0005 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8421 3.4457 0.0371 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2225 2.6904 -1.9600 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.5592 1.3314 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4707 2.2999 -1.4436 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.2559 0.2422 -0.7751 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0104 0.9921 -2.3862 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4200 -0.7491 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0966 -2.0753 3.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3066 -2.3739 4.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8261 -1.3471 4.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1346 -0.0260 4.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9271 0.2686 3.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0764 -1.1586 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4723 -2.8975 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0720 -3.4081 4.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2115 -1.5746 5.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7550 0.7810 5.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1143 1.3143 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 5 2 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
4 21 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 20 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 22 1 0 0 0 0
|
|
17 18 2 0 0 0 0
|
|
17 23 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 24 1 0 0 0 0
|
|
19 20 2 0 0 0 0
|
|
19 25 1 0 0 0 0
|
|
20 26 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SEYWUO
|
|
RDKit 3D
|
|
SEYWUO
|
|
32 32 0 0 0 0 0 0 0 0999 V2000
|
|
2.6205 10.5872 6.5495 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1514 7.9133 6.9147 N 0 5 0 0 0 0 0 0 0 0 0 0
|
|
1.2746 8.2479 7.9691 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-0.6512 8.7520 8.9258 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7770 8.2291 9.8698 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6911 8.2415 6.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4030 8.7513 4.7852 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0015 7.4804 4.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3330 8.9855 6.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1237 8.4194 7.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3261 8.9268 9.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5886 8.4334 9.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3834 10.4170 10.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0860 8.0579 11.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0615 8.4792 11.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9096 7.6716 9.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6388 8.9441 8.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9861 7.5735 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7287 6.7092 4.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9949 7.2137 4.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6052 10.7851 10.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0706 10.6455 11.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6998 11.0084 9.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1190 8.2704 11.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5406 8.2233 12.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0311 6.9930 10.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1234 8.7092 11.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8185 7.5833 11.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5098 9.3342 11.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7301 7.4062 9.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2913 8.4168 8.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6102 6.7441 8.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 2 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 12 2 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
4 17 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
6 10 2 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 19 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
11 14 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
14 26 1 0 0 0 0
|
|
14 25 1 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
15 27 1 0 0 0 0
|
|
16 32 1 0 0 0 0
|
|
16 31 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 3 1
|
|
M END
|
|
$$$$
|
|
SICNUN
|
|
RDKit 3D
|
|
SICNUN
|
|
26 26 0 0 0 0 0 0 0 0999 V2000
|
|
-0.1995 0.4668 8.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5511 0.8913 8.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5523 0.2269 7.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2057 -0.8980 6.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8848 -1.3584 6.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0995 -0.6824 7.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8304 1.1238 8.7040 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9769 2.0131 8.8644 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-2.8390 2.7711 8.4021 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-1.4787 2.1013 9.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2361 -1.6118 5.7780 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-2.8740 -2.5713 5.0841 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-4.4042 -1.2154 5.8827 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2751 2.3284 8.2064 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
0.6846 2.7945 7.2272 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
2.2241 2.8470 8.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5855 0.4688 9.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9512 0.0036 9.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7688 -0.3238 10.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3230 -0.1330 8.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.5819 0.5828 7.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5980 -2.2318 5.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1237 -1.0498 7.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0444 -0.4063 10.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7195 1.1583 10.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6154 -0.5775 9.8872 H 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
|
|
1 7 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 21 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 22 1 0 0 0 0
|
|
6 23 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 10 2 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 13 2 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 16 2 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
17 24 1 0 0 0 0
|
|
17 25 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
18 20 2 0 0 0 0
|
|
19 26 1 0 0 0 0
|
|
M CHG 1 8 1
|
|
M CHG 1 9 -1
|
|
M CHG 1 11 1
|
|
M CHG 1 12 -1
|
|
M CHG 1 14 1
|
|
M CHG 1 15 -1
|
|
M END
|
|
$$$$
|
|
SIZWUT
|
|
RDKit 3D
|
|
SIZWUT
|
|
25 26 0 0 0 0 0 0 0 0999 V2000
|
|
4.8273 0.4616 -0.1419 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1187 2.1492 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3900 2.5057 -0.3027 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1955 1.3885 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5043 0.1980 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.6485 1.5040 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.1119 2.7816 -0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.4016 0.5584 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9831 3.1096 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1957 2.9065 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8986 2.8011 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6912 2.9267 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9519 1.7428 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0209 2.9927 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8296 1.9374 1.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9062 -0.7881 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.1012 2.9610 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4554 3.5356 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3725 4.1346 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6299 2.8723 -2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1048 2.6702 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1851 3.8663 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0542 1.6364 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4945 0.8040 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7259 2.1708 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 9 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 8 2 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
13 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SLFNMB04
|
|
RDKit 3D
|
|
SLFNMB04
|
|
28 29 0 0 0 0 0 0 0 0999 V2000
|
|
9.7079 2.4234 -7.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0863 3.1907 -6.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8494 2.6628 -4.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2205 1.3451 -4.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.8386 0.5632 -5.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.0698 1.1050 -6.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.9063 2.9399 -8.3289 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9120 0.6770 -2.9077 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3942 1.6502 -1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3763 -0.6940 -2.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2542 0.6881 -2.8133 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3926 -0.0558 -3.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6726 -1.1343 -4.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4493 -1.4852 -4.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4953 -0.6705 -4.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0872 0.2257 -3.5782 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9867 -2.5136 -5.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.7847 4.2135 -6.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3804 3.2819 -4.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.1440 -0.4592 -5.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.5429 0.4879 -7.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7086 3.9125 -8.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.4213 2.4144 -9.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8446 1.4108 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6186 -1.6074 -4.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2743 -3.1885 -5.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8249 -3.1119 -6.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4940 -2.0495 -6.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 18 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
3 19 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 20 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
7 23 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
8 10 2 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 16 2 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 17 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
17 27 1 0 0 0 0
|
|
17 28 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SOGVOZ
|
|
RDKit 3D
|
|
SOGVOZ
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
6.2110 0.6575 0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0321 3.5452 -0.7050 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
6.8737 3.2509 -2.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9224 3.1930 -1.4913 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
9.3653 3.2387 -1.2609 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.6398 1.6893 0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2166 0.4597 2.2755 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9274 0.1093 1.7355 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3591 0.8197 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2869 1.7153 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1397 2.6984 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.2454 2.5920 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.2520 0.7521 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.4553 1.3682 1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6781 -0.5415 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1733 -0.9061 2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0758 1.2937 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3170 2.7463 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.2867 1.5612 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.8313 0.6966 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.1953 2.3222 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.0774 -1.2718 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.4586 -0.3412 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.8448 -1.0151 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8079 -1.7843 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2813 -1.2004 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8685 -0.4999 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 2 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 12 2 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
14 21 1 0 0 0 0
|
|
15 22 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
16 25 1 0 0 0 0
|
|
16 26 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 4 1
|
|
M END
|
|
$$$$
|
|
SOJNEK
|
|
RDKit 3D
|
|
SOJNEK
|
|
22 22 0 0 0 0 0 0 0 0999 V2000
|
|
8.4729 -0.4644 1.5140 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7302 -0.6655 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0979 -1.2089 0.6783 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0138 -1.4954 -0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3360 -1.1635 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8577 -0.1644 3.1464 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3413 -0.9804 4.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2217 -0.5697 2.9777 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8864 1.2812 3.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5247 -2.0489 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3032 -1.3597 -0.9314 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.5551 -0.9221 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8796 0.2592 -0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.5460 -2.0300 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9403 -1.1671 3.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6664 0.2858 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.7819 -2.5169 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.1309 -2.7603 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.4621 -1.6177 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1204 -2.9181 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4832 -2.3753 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5777 -1.2982 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
5 11 2 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 9 2 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
10 20 1 0 0 0 0
|
|
10 21 1 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 13 2 0 0 0 0
|
|
12 14 1 0 0 0 0
|
|
14 17 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SOMKIO
|
|
RDKit 3D
|
|
SOMKIO
|
|
23 24 0 0 0 0 0 0 0 0999 V2000
|
|
0.0478 8.0854 6.5508 S 0 2 0 0 0 0 0 0 0 0 0 0
|
|
1.2505 10.6692 8.6047 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4201 8.5948 11.0359 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1249 7.1774 7.9750 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7057 4.0165 6.7591 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0401 7.0630 6.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9773 8.5013 8.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5721 7.4091 5.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3707 6.5677 6.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7987 7.7230 8.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4948 8.8200 9.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8095 8.2130 8.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9856 5.1424 6.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3882 8.6324 5.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1205 6.6430 4.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4440 6.6316 6.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1777 7.0200 8.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6938 9.2770 6.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8089 9.2574 4.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2968 8.3150 4.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4425 5.8157 4.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9826 6.2302 3.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5824 7.3001 3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 8 1 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 13 3 0 0 0 0
|
|
7 12 2 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
14 19 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
15 22 1 0 0 0 0
|
|
15 21 1 0 0 0 0
|
|
M CHG 1 1 2
|
|
M END
|
|
$$$$
|
|
SONZIE
|
|
RDKit 3D
|
|
SONZIE
|
|
36 38 0 0 0 0 0 0 0 0999 V2000
|
|
2.7990 5.3854 3.7382 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1995 4.5761 5.7456 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7602 6.3412 6.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6827 0.8721 3.4870 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2884 5.4502 5.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5355 3.8012 4.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8884 4.1033 3.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0877 3.4227 2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3819 2.5941 2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4960 1.7824 3.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5203 2.7656 4.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4159 2.6731 5.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4281 1.5776 5.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0519 0.4158 4.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4178 -0.3001 2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7125 -0.9857 2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4214 -2.1213 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5930 1.1640 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4279 3.4062 6.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0626 7.0119 5.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0702 6.3566 7.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1435 4.1447 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2364 2.7595 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2480 3.2654 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3956 1.9541 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5165 1.1988 6.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4048 1.9883 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2254 -0.1541 5.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.9169 -0.2547 4.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8831 -0.0018 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7646 -1.0207 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2646 -1.3964 3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3664 -0.2553 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3545 -2.5992 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9115 -1.7520 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7893 -2.8834 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
2 5 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 20 1 0 0 0 0
|
|
3 21 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
8 23 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 27 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
16 32 1 0 0 0 0
|
|
16 33 1 0 0 0 0
|
|
17 34 1 0 0 0 0
|
|
17 35 1 0 0 0 0
|
|
17 36 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
SURDOX02
|
|
RDKit 3D
|
|
SURDOX02
|
|
10 9 0 0 0 0 0 0 0 0999 V2000
|
|
4.9027 2.5288 1.4819 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5473 2.5279 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1636 3.6938 2.4238 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3469 1.2536 1.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0835 3.7442 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6556 4.5716 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3333 3.7851 1.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1762 1.3613 2.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0966 1.3086 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6776 0.4814 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 7 2 0 0 0 0
|
|
1 4 2 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 8 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
TAFKIU
|
|
RDKit 3D
|
|
TAFKIU
|
|
17 18 0 0 0 0 0 0 0 0999 V2000
|
|
0.3594 4.8138 11.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5814 3.9633 12.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7199 4.8146 13.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4313 4.5316 14.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4327 5.3614 12.2432 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4991 3.6928 13.5859 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4766 3.5343 11.3458 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0016 4.9424 10.3002 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2237 6.2109 11.5511 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3918 2.8189 14.1013 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.1242 4.1456 10.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2191 6.5808 12.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3167 2.7057 15.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2993 3.8891 13.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3295 5.5103 14.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0699 5.4758 14.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7052 4.0478 15.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 8 2 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 7 2 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
3 15 1 0 0 0 0
|
|
3 14 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 17 1 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
4 6 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
9 12 2 0 0 0 0
|
|
10 13 2 0 0 0 0
|
|
M END
|
|
$$$$
|
|
TAGVIG
|
|
RDKit 3D
|
|
TAGVIG
|
|
14 14 0 0 0 0 0 0 0 0999 V2000
|
|
-0.9450 0.2921 7.1985 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2865 1.5865 6.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6333 2.3482 8.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6996 1.9148 9.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2775 0.5248 9.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9334 -0.2233 8.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2039 -0.0965 10.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2861 2.0299 5.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1279 2.6625 10.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9196 -1.1303 11.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3650 0.4188 11.6847 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-0.6868 -0.2887 6.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9088 3.2997 7.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6286 -1.2604 8.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 8 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 13 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 9 2 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
7 10 2 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
M CHG 1 11 -1
|
|
M END
|
|
$$$$
|
|
TAHMOE
|
|
RDKit 3D
|
|
TAHMOE
|
|
18 17 0 0 0 0 0 0 0 0999 V2000
|
|
2.2106 5.3808 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2041 2.5033 3.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6228 2.1434 4.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7941 1.5320 2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3257 2.4861 3.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8720 4.0812 3.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6358 3.8888 3.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9523 1.8437 5.7526 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4524 5.7149 3.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5338 6.2045 2.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0117 5.0514 3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7874 6.6506 3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4307 0.5108 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8887 1.4978 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5271 1.8269 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7298 1.4911 3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6658 2.7763 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7743 3.1896 3.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
1 10 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 1 0 0 0 0
|
|
2 5 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 8 3 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 12 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
TAJPUP
|
|
RDKit 3D
|
|
TAJPUP
|
|
26 27 0 0 0 0 0 0 0 0999 V2000
|
|
-0.1151 -0.2848 3.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.6676 -4.2829 0.3846 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-1.6513 -4.8506 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2772 -0.2554 3.5798 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
0.1158 -2.0328 2.0900 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3839 0.0035 3.4895 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4362 -4.1672 0.3914 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
1.8454 0.5758 2.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2322 0.6682 2.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0099 -0.0964 3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3720 -0.9246 4.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9828 -0.9897 4.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6946 -1.2538 2.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0792 -1.3597 2.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.6767 -2.3258 2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8637 -3.1437 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4878 -2.9682 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1897 1.1447 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6996 1.3370 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9504 -1.5196 5.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4319 -1.6140 5.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.6923 -0.7138 3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7612 -2.4300 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1960 -3.5745 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9691 -0.5749 4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8689 0.5661 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 12 2 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 13 2 0 0 0 0
|
|
6 26 1 0 0 0 0
|
|
6 25 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 17 2 0 0 0 0
|
|
17 24 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 4 1
|
|
M CHG 1 7 1
|
|
M END
|
|
$$$$
|
|
TAPSAE
|
|
RDKit 3D
|
|
TAPSAE
|
|
19 19 0 0 0 0 0 0 0 0999 V2000
|
|
11.8956 2.4255 3.9612 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3385 4.9630 6.4477 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3196 -0.4179 3.9778 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8408 2.8917 4.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.5045 3.4958 4.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.4126 4.3085 5.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3992 2.4484 4.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.3038 1.4190 5.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2820 0.4671 5.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3401 0.5107 4.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4245 1.5377 3.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4422 2.4954 3.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3678 4.1854 3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.0184 1.3408 5.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2298 -0.3145 5.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6930 1.6017 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4688 3.2755 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2851 -1.1866 4.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6640 -0.4156 3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 3 0 0 0 0
|
|
2 6 3 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 18 1 0 0 0 0
|
|
3 19 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 16 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
VABLIT
|
|
RDKit 3D
|
|
VABLIT
|
|
22 23 0 0 0 0 0 0 0 0999 V2000
|
|
4.0556 1.4265 9.0502 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9912 2.1535 8.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9452 2.4991 9.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0092 2.0727 10.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1215 1.3165 11.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1261 1.0063 10.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1857 0.2836 10.6446 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2615 -0.1599 11.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3754 0.0656 12.8682 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3151 0.8298 12.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3500 1.0744 13.5444 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4913 0.4575 14.8037 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4283 -0.5326 14.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0082 2.4544 7.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1068 3.0778 9.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1911 2.3176 11.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1274 -0.7616 12.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9018 1.9859 13.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3953 -0.0352 14.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4414 -0.0586 14.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5280 -1.0286 15.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4789 -1.3012 14.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 15 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 16 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 17 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
VACRUM
|
|
RDKit 3D
|
|
VACRUM
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
1.1024 12.3850 2.3912 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8922 12.7456 3.6788 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2345 14.0436 3.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6795 14.5028 2.4147 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5962 13.4343 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1496 14.8941 4.8065 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
0.6892 14.4001 5.8490 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
1.5457 16.0644 4.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9204 13.2612 0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9989 14.1169 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5888 14.3850 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8572 11.0227 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3273 10.3527 2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6251 11.0680 2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7675 11.7447 1.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.7564 10.8653 3.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6343 13.6063 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4884 14.7647 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2296 14.0586 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0720 15.2204 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7764 10.4652 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4262 9.3183 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1814 10.3316 3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0125 9.8041 3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.6330 11.4284 2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4599 11.2270 4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7093 11.0300 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 8 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 18 1 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
12 21 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 23 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 16 1 0 0 0 0
|
|
14 15 2 0 0 0 0
|
|
16 26 1 0 0 0 0
|
|
16 25 1 0 0 0 0
|
|
16 24 1 0 0 0 0
|
|
M CHG 1 6 1
|
|
M CHG 1 7 -1
|
|
M END
|
|
$$$$
|
|
VAPZOB10
|
|
RDKit 3D
|
|
VAPZOB10
|
|
32 34 0 0 0 0 0 0 0 0999 V2000
|
|
4.0456 5.7918 13.0448 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1749 4.6963 13.8666 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7956 3.7470 13.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0798 4.2009 11.9233 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7127 3.5200 10.9219 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8355 4.2311 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3639 5.6225 9.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7445 6.2359 10.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5901 5.4906 11.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2738 7.5189 10.5913 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1877 2.4000 13.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3556 2.4580 14.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9566 1.4089 15.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4438 1.5565 15.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9749 2.6868 16.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6118 2.1454 14.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3364 0.1156 15.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0480 1.8457 14.3781 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5537 2.7841 16.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3346 3.7842 8.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5368 6.0904 8.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3695 8.0724 9.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8161 7.9112 11.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4049 1.7233 12.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4416 3.4437 15.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4575 1.5351 16.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9447 0.6216 16.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3819 3.6602 16.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2626 2.4836 17.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7334 1.1800 14.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5892 -0.2348 14.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3386 2.9804 15.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 9 2 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
10 22 1 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
14 18 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
15 19 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
19 32 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
VATKAC
|
|
RDKit 3D
|
|
VATKAC
|
|
29 31 0 0 0 0 0 0 0 0999 V2000
|
|
2.6217 4.8797 1.4795 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2436 2.6090 -5.7303 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3851 1.8972 1.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7990 0.2551 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0523 1.7103 -3.2625 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8878 5.7626 -1.4062 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5005 3.5431 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8733 4.4142 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1686 3.8820 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1384 2.3941 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7892 1.4718 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4633 2.1820 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8186 2.7910 -4.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0802 3.9505 -3.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9500 5.4024 -3.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8524 6.2555 -2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8870 0.3010 -3.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7851 2.8596 -6.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1501 6.4173 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2044 5.6051 -4.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0963 5.6960 -3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5180 7.2983 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8791 6.2402 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0929 -0.0911 -2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6217 0.1436 -4.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8345 -0.2054 -3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1838 3.8610 -6.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5294 2.1151 -6.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5927 2.7526 -7.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 9 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
2 18 1 0 0 0 0
|
|
3 10 2 0 0 0 0
|
|
4 11 2 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
5 13 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
6 19 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 12 2 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 20 1 0 0 0 0
|
|
15 21 1 0 0 0 0
|
|
16 22 1 0 0 0 0
|
|
16 23 1 0 0 0 0
|
|
17 24 1 0 0 0 0
|
|
17 25 1 0 0 0 0
|
|
17 26 1 0 0 0 0
|
|
18 27 1 0 0 0 0
|
|
18 28 1 0 0 0 0
|
|
18 29 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
VAWWAR
|
|
RDKit 3D
|
|
VAWWAR
|
|
33 32 0 0 0 0 0 0 0 0999 V2000
|
|
4.1713 2.8972 11.6072 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9758 0.1647 9.3927 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
5.2110 -0.8433 7.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2267 -1.4698 7.8694 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
8.1343 0.1075 6.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6402 -0.1346 8.3875 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
7.8208 -0.3856 7.4282 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
6.5747 2.3591 9.6730 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9739 0.3864 8.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3952 1.5373 8.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.8412 1.9705 8.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7285 3.6762 10.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2694 4.2674 10.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2425 5.5156 11.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4836 4.5570 9.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5063 4.6634 9.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5164 3.4705 11.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.5062 1.1611 8.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.2752 2.3260 9.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9051 2.7602 7.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2151 5.8658 11.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7933 6.3494 11.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6626 5.3220 12.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4282 3.6781 8.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4523 4.8614 9.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9414 5.3714 8.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1584 4.6302 8.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.4146 5.6948 9.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5803 4.4577 9.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.5008 3.0293 11.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0022 2.7941 12.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6920 4.4187 12.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6879 1.9042 9.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
3 6 2 0 0 0 0
|
|
4 7 1 0 0 0 0
|
|
5 7 2 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
8 33 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 18 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
14 21 1 0 0 0 0
|
|
15 26 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
16 29 1 0 0 0 0
|
|
16 28 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
17 32 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
17 30 1 0 0 0 0
|
|
M CHG 1 2 -1
|
|
M CHG 1 4 -1
|
|
M CHG 1 6 1
|
|
M CHG 1 7 1
|
|
M END
|
|
$$$$
|
|
VAYKUB
|
|
RDKit 3D
|
|
VAYKUB
|
|
26 26 0 0 0 0 0 0 0 0999 V2000
|
|
6.1933 10.9285 0.8111 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
6.1936 11.1161 2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2058 11.7697 2.7838 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1775 12.2274 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1229 12.0732 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1813 11.3959 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.3530 10.5992 2.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2282 12.9261 2.7547 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9973 12.6426 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1557 12.2516 -1.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1125 12.7819 -2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3503 12.3240 -3.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9674 10.4374 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2482 12.8657 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4239 13.0150 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2524 11.2193 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2521 11.1721 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1649 10.6857 3.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.5280 9.5455 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0404 12.2570 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0146 13.7364 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1424 12.4159 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1255 13.8761 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5739 12.7072 -4.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3581 11.2305 -3.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3263 12.6684 -4.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 16 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 21 1 0 0 0 0
|
|
9 20 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 26 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M END
|
|
$$$$
|
|
VEDTED
|
|
RDKit 3D
|
|
VEDTED
|
|
23 24 0 0 0 0 0 0 0 0999 V2000
|
|
0.6994 1.2991 5.6184 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8957 1.3928 4.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0785 1.4960 3.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5939 1.4714 3.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2977 1.6604 5.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5003 1.8551 6.1834 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0735 1.9077 6.3922 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2407 1.7803 5.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2591 1.5760 4.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6172 -0.1067 5.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3958 2.1782 5.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1022 1.5504 2.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1929 1.1591 2.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0960 1.8381 7.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3797 1.6386 5.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9080 1.8118 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2075 1.5048 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2462 0.9037 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1129 2.0381 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6730 0.3031 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4112 0.8458 8.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1104 2.0596 8.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7883 2.5845 8.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 7 1 0 0 0 0
|
|
1 10 2 0 0 0 0
|
|
1 11 2 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
3 12 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 15 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
12 16 1 0 0 0 0
|
|
12 17 1 0 0 0 0
|
|
13 18 1 0 0 0 0
|
|
13 19 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
14 21 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
VEHZOX
|
|
RDKit 3D
|
|
VEHZOX
|
|
27 28 0 0 0 0 0 0 0 0999 V2000
|
|
3.2055 1.4198 10.0336 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4446 3.0319 5.8514 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2704 3.1143 6.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.0345 3.6312 2.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3855 2.1265 5.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1692 4.4457 6.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.6754 2.8573 4.8372 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9670 3.0063 4.3660 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8930 2.9914 5.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1079 2.4451 7.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4155 2.6060 7.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1577 2.2732 8.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7941 2.7338 2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6563 3.6894 2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1654 4.0097 3.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3718 3.0691 4.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4073 2.0486 8.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0151 1.6344 8.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5360 3.1925 9.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7515 2.8359 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1014 1.6985 2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6044 3.4109 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3012 4.7229 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8332 5.0481 3.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.2287 3.9686 4.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7913 2.0578 4.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.4829 3.4198 5.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
2 5 2 0 0 0 0
|
|
2 6 2 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 9 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
7 9 2 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 13 1 0 0 0 0
|
|
8 16 1 0 0 0 0
|
|
10 11 2 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 20 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
14 22 1 0 0 0 0
|
|
14 23 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
15 24 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
16 26 1 0 0 0 0
|
|
16 27 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
VEKMON
|
|
RDKit 3D
|
|
VEKMON
|
|
25 25 0 0 0 0 0 0 0 0999 V2000
|
|
5.0546 6.6437 8.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5838 5.7435 7.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5484 6.1317 6.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.9353 7.4708 6.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3870 8.3487 7.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8549 8.8134 9.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3089 10.2401 9.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.0961 5.6717 4.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6666 3.8493 5.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4521 7.9405 8.4844 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
7.0840 5.2519 5.6703 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0179 8.3436 10.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3023 6.3174 9.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2140 4.7211 7.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.6821 7.8693 5.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.7170 9.3827 7.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7728 10.7700 10.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3778 10.2951 9.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0767 10.7291 8.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7047 6.4629 4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.9955 6.0324 5.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.4088 4.8499 4.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8858 3.3425 6.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5948 3.7731 5.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1884 3.2942 4.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 10 1 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
2 14 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 15 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 16 1 0 0 0 0
|
|
5 10 2 0 0 0 0
|
|
6 12 2 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 19 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
8 20 1 0 0 0 0
|
|
8 11 1 0 0 0 0
|
|
9 25 1 0 0 0 0
|
|
9 24 1 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
M CHG 1 10 1
|
|
M END
|
|
$$$$
|
|
VICGAP
|
|
RDKit 3D
|
|
VICGAP
|
|
31 32 0 0 0 0 0 0 0 0999 V2000
|
|
4.4218 3.7697 5.8868 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5966 3.2973 5.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9090 2.7769 6.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.7064 3.2663 4.9927 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4127 4.7410 6.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8961 6.7669 7.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6411 8.0177 5.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6334 6.3974 7.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9772 7.8865 5.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5919 4.4424 3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1198 2.1868 7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4961 4.1920 6.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2325 7.6690 7.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6651 7.9468 4.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2656 4.1796 8.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5162 8.5470 5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5476 4.1181 5.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.1661 2.4805 6.5334 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4564 4.8096 3.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1252 2.2120 7.6285 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8535 5.5967 7.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7347 6.9305 5.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6852 4.9676 8.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.0663 5.6554 5.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3629 5.8805 4.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3574 4.6359 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.5408 1.4597 8.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8936 5.9251 7.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6962 7.1476 5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2783 9.0088 5.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8698 5.9788 8.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
1 17 1 0 0 0 0
|
|
2 4 2 0 0 0 0
|
|
2 17 1 0 0 0 0
|
|
2 18 1 0 0 0 0
|
|
3 18 2 0 0 0 0
|
|
3 20 1 0 0 0 0
|
|
5 12 1 0 0 0 0
|
|
5 21 1 0 0 0 0
|
|
5 24 1 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
6 13 1 0 0 0 0
|
|
6 21 1 0 0 0 0
|
|
6 22 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
7 22 1 0 0 0 0
|
|
7 30 1 0 0 0 0
|
|
8 31 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
10 19 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
15 23 1 0 0 0 0
|
|
17 19 1 0 0 0 0
|
|
19 25 1 0 0 0 0
|
|
19 26 1 0 0 0 0
|
|
20 27 1 0 0 0 0
|
|
21 23 1 0 0 0 0
|
|
21 28 1 0 0 0 0
|
|
22 24 1 0 0 0 0
|
|
22 29 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
VICGET
|
|
RDKit 3D
|
|
VICGET
|
|
35 37 0 0 0 0 0 0 0 0999 V2000
|
|
3.0806 8.7633 6.3584 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1132 8.6957 5.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1222 7.9509 4.3162 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2477 7.2313 4.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3222 7.1903 5.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1921 7.9920 6.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2989 6.3449 4.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8166 5.8667 3.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5784 6.3759 3.1679 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0079 9.4648 5.6488 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4527 8.0762 7.4463 S 0 2 0 0 0 0 0 0 0 0 0 0
|
|
5.0981 7.0154 8.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0142 9.5855 8.0257 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7343 6.0950 2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.6315 5.0844 2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2348 3.7851 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1795 4.2040 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5489 4.1049 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9987 3.2176 2.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5398 5.5863 0.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4208 4.9681 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3160 5.1528 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2568 9.4172 4.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9564 10.0013 6.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8771 9.5857 9.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1225 9.9142 7.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3175 7.0559 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7583 5.3271 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3131 5.0685 3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4945 3.0411 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1029 3.6144 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2707 4.3976 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3799 2.9273 3.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7820 5.8730 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2220 3.0813 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 7 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 11 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 14 1 0 0 0 0
|
|
10 24 1 0 0 0 0
|
|
10 23 1 0 0 0 0
|
|
11 13 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
13 26 1 0 0 0 0
|
|
13 25 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 29 1 0 0 0 0
|
|
15 28 1 0 0 0 0
|
|
15 16 1 0 0 0 0
|
|
16 30 1 0 0 0 0
|
|
16 19 1 0 0 0 0
|
|
16 17 1 0 0 0 0
|
|
17 31 1 0 0 0 0
|
|
17 20 1 0 0 0 0
|
|
17 18 1 0 0 0 0
|
|
18 35 1 0 0 0 0
|
|
18 32 1 0 0 0 0
|
|
18 21 1 0 0 0 0
|
|
19 33 1 0 0 0 0
|
|
21 34 1 0 0 0 0
|
|
M CHG 1 11 2
|
|
M END
|
|
$$$$
|
|
VICPOM
|
|
RDKit 3D
|
|
VICPOM
|
|
26 28 0 0 0 0 0 0 0 0999 V2000
|
|
0.7903 7.0060 2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7436 3.6407 1.9232 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3319 1.6855 0.6437 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-0.1596 4.5044 3.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5227 2.0773 2.5687 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8286 0.6081 1.0458 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0843 2.7108 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1150 1.5663 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2736 2.5010 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5384 3.5711 2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8106 0.9398 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8894 5.7591 3.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5412 6.7792 2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2925 7.5906 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3707 8.3595 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8816 7.9689 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.6234 1.0056 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7814 4.5257 3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1269 2.5197 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0557 2.8103 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7471 0.4056 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9721 5.5842 3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6421 6.1839 4.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3721 7.6311 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5896 9.1138 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8852 8.2684 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
2 10 2 0 0 0 0
|
|
2 7 1 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
3 8 1 0 0 0 0
|
|
3 7 2 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
4 12 1 0 0 0 0
|
|
4 10 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
5 11 1 0 0 0 0
|
|
5 9 1 0 0 0 0
|
|
6 11 2 0 0 0 0
|
|
6 8 1 0 0 0 0
|
|
7 20 1 0 0 0 0
|
|
8 9 2 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
12 23 1 0 0 0 0
|
|
12 22 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
14 24 1 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
15 25 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
16 26 1 0 0 0 0
|
|
M CHG 1 3 1
|
|
M END
|
|
$$$$
|
|
VIGPEG
|
|
RDKit 3D
|
|
VIGPEG
|
|
33 34 0 0 0 0 0 0 0 0999 V2000
|
|
9.1481 0.7814 6.1946 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.3174 1.4311 7.3769 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1733 2.0813 7.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8668 2.2148 6.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3313 1.7156 5.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0429 0.9336 4.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2766 0.5592 4.7247 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.8848 1.0370 5.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.2308 1.8282 6.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6286 1.3902 8.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.3755 0.9486 9.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.5326 0.2925 7.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3293 2.8120 8.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3662 3.3989 6.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.7736 2.8035 8.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.2269 2.9004 7.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.6044 3.7668 8.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8.1360 2.6665 8.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3672 1.9527 5.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4465 0.6254 3.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.7784 1.6757 10.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9.8314 -0.0036 9.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.3131 0.8048 10.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.4582 0.1563 8.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.8092 0.5255 6.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.0262 -0.6809 7.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.3597 3.5850 6.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.8623 4.3773 6.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11.9010 2.7518 5.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.4477 2.2158 7.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12.8207 2.4152 9.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13.1708 3.8248 8.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10.8829 3.6801 9.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 8 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 10 1 0 0 0 0
|
|
3 9 2 0 0 0 0
|
|
3 18 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 9 1 0 0 0 0
|
|
4 16 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
10 12 1 0 0 0 0
|
|
10 13 1 0 0 0 0
|
|
11 21 1 0 0 0 0
|
|
11 22 1 0 0 0 0
|
|
11 23 1 0 0 0 0
|
|
12 24 1 0 0 0 0
|
|
12 25 1 0 0 0 0
|
|
12 26 1 0 0 0 0
|
|
13 14 1 0 0 0 0
|
|
13 15 1 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
14 27 1 0 0 0 0
|
|
14 28 1 0 0 0 0
|
|
14 29 1 0 0 0 0
|
|
15 30 1 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
15 32 1 0 0 0 0
|
|
17 33 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
VOBLAZ
|
|
RDKit 3D
|
|
VOBLAZ
|
|
29 31 0 0 0 0 0 0 0 0999 V2000
|
|
4.4460 8.5351 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9737 10.7343 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4692 11.0237 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7966 10.3132 -1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.8170 8.0581 -2.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7181 7.9916 -3.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5253 6.7948 -4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3908 5.7130 -4.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4817 5.7968 -3.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6936 6.9896 -2.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7503 11.4469 -1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.5017 11.2127 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1993 9.3008 -0.6420 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3018 9.0400 -2.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.6865 7.3010 -1.8118 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8268 10.7395 -2.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0685 8.9118 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.2917 12.1005 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9547 10.6958 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0382 8.8289 -3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6825 6.7080 -5.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2183 4.7936 -4.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1588 4.9599 -3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8228 11.2287 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6244 12.5335 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4183 11.1297 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0014 10.6927 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.5760 11.0181 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3406 12.2884 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 13 1 0 0 0 0
|
|
1 14 1 0 0 0 0
|
|
1 15 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 11 1 0 0 0 0
|
|
2 12 1 0 0 0 0
|
|
2 13 1 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
3 18 1 0 0 0 0
|
|
3 19 1 0 0 0 0
|
|
4 14 1 0 0 0 0
|
|
4 16 2 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 14 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 21 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 22 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 23 1 0 0 0 0
|
|
10 15 1 0 0 0 0
|
|
11 24 1 0 0 0 0
|
|
11 25 1 0 0 0 0
|
|
11 26 1 0 0 0 0
|
|
12 27 1 0 0 0 0
|
|
12 28 1 0 0 0 0
|
|
12 29 1 0 0 0 0
|
|
13 17 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
VOJJIN
|
|
RDKit 3D
|
|
VOJJIN
|
|
20 20 0 0 0 0 0 0 0 0999 V2000
|
|
-0.0981 2.8006 9.9368 P 0 3 0 0 0 0 0 0 0 0 0 0
|
|
1.1842 3.5875 10.0889 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-1.0512 1.0256 8.1006 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
-1.4010 3.5307 9.6635 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-0.2488 -0.9124 9.2845 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.2121 -0.2432 8.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3835 -0.9319 8.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3895 -0.3008 7.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2236 1.0244 7.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0450 1.6722 7.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1602 1.8097 8.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.2450 1.8269 10.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5209 -1.9669 8.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3037 -0.8320 7.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.0080 1.5628 6.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8892 2.7250 7.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6206 -0.4895 9.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5596 -1.6797 9.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3526 2.4827 7.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.0285 1.1545 8.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
1 11 1 0 0 0 0
|
|
1 12 1 0 0 0 0
|
|
3 6 2 0 0 0 0
|
|
3 10 1 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
5 17 1 0 0 0 0
|
|
5 18 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
8 14 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
9 15 1 0 0 0 0
|
|
10 16 1 0 0 0 0
|
|
11 19 1 0 0 0 0
|
|
11 20 1 0 0 0 0
|
|
M CHG 1 1 1
|
|
M CHG 1 2 -1
|
|
M CHG 1 3 1
|
|
M CHG 1 4 -1
|
|
M END
|
|
$$$$
|
|
VUWXUG
|
|
RDKit 3D
|
|
VUWXUG
|
|
10 9 0 0 0 0 0 0 0 0999 V2000
|
|
-0.9208 2.8396 -0.7964 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
-0.2000 0.7410 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5391 1.5117 -0.9166 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1843 1.0839 1.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.5065 1.0926 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2000 -0.7410 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5391 -1.5117 0.9166 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1843 -1.0839 -1.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.9208 -2.8396 0.7964 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
0.5065 -1.0926 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 6 1 0 0 0 0
|
|
2 4 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 5 1 0 0 0 0
|
|
6 8 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
7 9 1 0 0 0 0
|
|
M CHG 1 1 -1
|
|
M CHG 1 9 -1
|
|
M END
|
|
$$$$
|
|
VUXGOK
|
|
RDKit 3D
|
|
VUXGOK
|
|
22 23 0 0 0 0 0 0 0 0999 V2000
|
|
3.3990 1.4671 8.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7150 2.9866 7.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2687 2.2176 8.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8526 2.7463 9.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.7643 2.3053 10.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6941 1.5229 10.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7740 0.8891 10.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.9052 1.0696 12.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.9926 1.8482 13.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.9151 2.4739 12.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7261 2.3332 7.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4656 1.6012 6.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7789 3.5343 10.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.4726 0.2888 10.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.7324 0.5951 12.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.1182 1.9722 14.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.2115 3.0767 12.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9605 1.7654 5.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4884 1.9797 6.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4740 0.5275 6.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.5070 3.9025 11.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1723 3.8052 9.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
1 3 1 0 0 0 0
|
|
2 11 2 0 0 0 0
|
|
3 11 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 13 1 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
5 10 1 0 0 0 0
|
|
5 6 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
7 14 1 0 0 0 0
|
|
7 8 2 0 0 0 0
|
|
8 15 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 16 1 0 0 0 0
|
|
9 10 2 0 0 0 0
|
|
10 17 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
12 20 1 0 0 0 0
|
|
12 19 1 0 0 0 0
|
|
12 18 1 0 0 0 0
|
|
13 22 1 0 0 0 0
|
|
13 21 1 0 0 0 0
|
|
M END
|
|
$$$$
|
|
ZZZVCQ01
|
|
RDKit 3D
|
|
ZZZVCQ01
|
|
12 12 0 0 0 0 0 0 0 0999 V2000
|
|
1.2558 -0.8408 7.6949 I 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.8826 -0.6169 5.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2843 2.1231 6.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9532 0.5022 6.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.1093 0.3304 5.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3310 1.5335 4.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.0739 2.3569 4.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3158 1.6730 5.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2129 2.0756 5.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.4841 1.2320 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4705 2.3513 3.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3005 3.3897 5.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
2 5 2 0 0 0 0
|
|
3 8 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
4 8 1 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
6 9 1 0 0 0 0
|
|
6 10 1 0 0 0 0
|
|
7 8 1 0 0 0 0
|
|
7 11 1 0 0 0 0
|
|
7 12 1 0 0 0 0
|
|
M END
|
|
$$$$
|