Showing NP-Card for Leepeptin (NP0020626)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:01:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020626 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Leepeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Leepeptin is found in Streptomyces leeuwenhoekii. It was first documented in 2019 (PMID: 31562169). Based on a literature review very few articles have been published on Leepeptin (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189) (PMID: 34380188) (PMID: 34380187). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020626 (Leepeptin)
Mrv1652307042107533D
311319 0 0 0 0 999 V2000
-4.9565 -0.3893 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 0.5178 6.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7892 0.8281 5.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1963 1.7482 6.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 1.4949 4.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5939 1.8435 3.6639 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.2795 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 0.4361 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 1.5564 1.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0165 2.9427 1.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1570 4.0778 2.0285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9057 4.2250 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 3.4753 2.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 5.2029 3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 0.5580 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.3211 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 1.0424 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 -0.7095 -0.9182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5873 -2.0375 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8335 -2.4440 0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8248 -2.1599 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -2.4829 2.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -1.6243 2.9028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 -0.3374 2.9879 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7512 0.1970 4.3483 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6509 -0.5385 5.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7724 0.3937 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 -1.7928 5.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6621 -0.1891 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6064 -1.0005 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8483 0.7387 1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 2.1401 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4862 2.9257 1.9368 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1066 4.3504 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 4.7864 3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 6.1014 3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 7.0403 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 8.3603 2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 6.6029 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5612 5.2774 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6089 2.6749 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 2.1687 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 3.5996 -0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 3.6400 -1.3261 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2023 4.5667 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 5.6394 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 4.3436 -3.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 3.9870 -3.4592 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0743 4.9050 -4.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2085 6.3544 -3.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 4.5425 -4.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 2.5518 -3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 1.9616 -2.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 1.8087 -4.8797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 1.6884 -6.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3735 2.6158 -7.2299 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7747 2.6707 -7.6679 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4163 1.3867 -8.1263 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7443 0.7665 -9.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 1.3057 -10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8712 1.4372 -11.1382 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 1.6925 -11.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 0.2969 -6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 0.1681 -7.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -0.8589 -6.3395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 -1.5242 -5.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3552 -2.8744 -4.9899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5378 -3.7970 -6.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -3.6424 -7.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -4.8161 -6.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 -1.7241 -5.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.9098 -5.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 -0.8649 -4.9595 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 -0.3310 -3.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2240 1.1625 -3.6737 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0432 1.7150 -4.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 0.9632 -5.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 3.0755 -4.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -1.0401 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -2.2464 -2.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -0.6923 -1.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 2.8283 4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 3.6880 5.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 3.0560 4.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 4.2137 4.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7700 5.3884 4.5465 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5403 6.6428 4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9037 7.8560 4.9958 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7622 6.6439 4.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 4.5486 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3068 4.4504 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4729 4.9382 2.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6629 5.2026 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8704 6.3666 0.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0563 6.7760 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8876 6.2744 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7299 6.9964 -3.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 7.9741 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3292 8.9547 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 9.8474 -3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 9.7550 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 8.7593 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3716 7.8396 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4610 3.9093 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1543 2.9452 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6300 3.5739 -0.8758 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 2.1976 -1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7754 2.1460 -2.6088 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2124 3.0287 -3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1087 2.6727 -4.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2750 3.7050 -5.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5082 4.7150 -5.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8744 4.3035 -4.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 1.2368 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7790 1.7689 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1504 -0.1702 -0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7029 -0.9326 0.6895 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9863 -1.1055 1.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0171 -1.8278 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8084 -1.0652 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7897 -1.6377 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9315 -3.0042 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1495 -3.7810 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1833 -3.1710 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 -2.2394 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 -3.0124 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 -2.7112 1.0408 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 -3.9802 0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8441 -4.2678 -0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8975 -3.2582 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 -2.2898 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -3.3938 -2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -4.2826 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 -3.4114 2.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -5.4398 1.8993 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -5.8229 2.8648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0171 -7.0423 3.5424 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2500 -7.6915 4.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -8.8062 4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -9.4225 5.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 -8.8991 6.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 -9.4920 7.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -7.7619 6.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 -7.1594 5.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -6.0321 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -5.6775 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 -6.5526 2.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 -6.6892 1.8134 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2621 -7.4390 2.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9086 -6.9689 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 -7.4546 4.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 -6.8053 5.7840 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 -5.8814 5.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1683 -4.9697 5.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8173 -4.1185 4.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4629 -4.2291 3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 -5.1427 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -5.9845 3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 -7.5602 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 -8.0853 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 -7.7506 -0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 -8.5310 -1.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0506 -7.6448 -2.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -6.4162 -2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 -8.1583 -4.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 -9.6154 -1.9153 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7343 -10.3640 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 -9.0849 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 0.1476 4.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 -1.2136 5.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -0.8664 4.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 1.4644 6.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 0.0513 7.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -0.1157 5.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 2.3162 6.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 1.1623 7.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 2.4573 7.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 0.8888 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 2.4797 4.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 1.5588 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 3.0399 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 3.0162 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 4.1354 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 5.0153 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 5.0846 4.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 0.0391 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -0.6574 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -2.7721 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -1.8490 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 -3.5929 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -2.2041 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -2.3289 3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 0.4745 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 0.2373 4.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 1.2666 4.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6657 -0.7335 4.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 1.3718 6.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 0.5082 6.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3326 -0.1243 7.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 -2.6955 5.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 -1.8515 6.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 -1.8017 5.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 0.3343 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 2.3095 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4726 2.8721 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6531 2.4405 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 4.0951 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 6.4229 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 8.6431 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5162 7.3281 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 5.0115 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 4.4511 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 4.1531 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 2.6774 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 4.4593 -4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 4.3015 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 4.9244 -5.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 6.3906 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 6.9574 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 6.7641 -4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 4.2460 -5.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 3.6984 -3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 5.4397 -4.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 1.0868 -4.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 2.0145 -5.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 2.1635 -8.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 3.6097 -7.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 3.2075 -6.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 3.3373 -8.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.6586 -7.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 1.6575 -8.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -0.1484 -9.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 1.8137 -12.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 1.6376 -10.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 2.0504 -12.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 -1.4856 -7.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 -0.9944 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -3.3460 -4.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 -2.6785 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 -3.3147 -7.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 -3.8512 -8.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -0.5414 -5.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 -0.5715 -3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 1.3249 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 1.6380 -3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 3.5027 -5.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 -0.3638 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3420 2.2168 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4244 4.1909 4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 5.4375 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 5.1297 5.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 7.9185 5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1431 8.7729 4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3128 5.0566 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7553 5.5242 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8264 6.2787 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2483 7.2528 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5654 5.4243 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2511 6.8250 -3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6633 9.0551 -4.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 10.6397 -3.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 10.4622 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 8.6842 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 4.2685 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 1.9180 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 2.3181 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 1.0909 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6089 1.7217 -4.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3795 5.7231 -5.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2098 4.9000 -3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4426 -0.6152 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0525 -0.2973 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7005 -1.7005 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3486 -0.1226 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7101 0.0198 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4137 -1.0297 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6847 -3.4885 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2860 -4.8716 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 -3.7890 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4543 -2.0278 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -4.7530 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -5.2331 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -4.3979 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -3.7876 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -6.1663 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -5.0247 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 -7.7870 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 -6.8668 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -9.2584 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8214 -10.3092 5.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -9.2267 7.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -7.3469 7.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8827 -6.2824 6.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -6.8305 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4033 -5.7240 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -8.5142 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -7.5123 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -8.2337 5.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5667 -6.9198 6.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4528 -4.8812 6.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5557 -3.4119 4.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9425 -3.5962 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2561 -5.2134 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 -7.2976 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -8.9799 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -7.7702 -4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -10.3186 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 -10.3639 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 -9.9423 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -11.4483 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 -9.6219 -2.8240 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
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 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
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
9 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
32 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
55 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
66 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
74 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
5 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
93104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
107114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
117125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
128133 1 0 0 0 0
133134 2 0 0 0 0
133135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 2 0 0 0 0
139140 1 0 0 0 0
140141 2 0 0 0 0
141142 1 0 0 0 0
141143 1 0 0 0 0
143144 2 0 0 0 0
136145 1 0 0 0 0
145146 2 0 0 0 0
145147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 2 0 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
153154 2 0 0 0 0
154155 1 0 0 0 0
155156 2 0 0 0 0
156157 1 0 0 0 0
157158 2 0 0 0 0
148159 1 0 0 0 0
159160 2 0 0 0 0
159161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 2 0 0 0 0
163165 1 0 0 0 0
162166 1 0 0 0 0
166167 1 0 0 0 0
166168 1 0 0 0 0
81 18 1 0 0 0 0
103 95 1 0 0 0 0
113109 1 0 0 0 0
124119 1 0 0 0 0
144138 1 0 0 0 0
158150 1 0 0 0 0
40 34 1 0 0 0 0
103 98 1 0 0 0 0
158153 1 0 0 0 0
1169 1 0 0 0 0
1170 1 0 0 0 0
1171 1 0 0 0 0
2172 1 0 0 0 0
2173 1 0 0 0 0
3174 1 6 0 0 0
4175 1 0 0 0 0
4176 1 0 0 0 0
4177 1 0 0 0 0
5178 1 6 0 0 0
6179 1 0 0 0 0
9180 1 1 0 0 0
10181 1 0 0 0 0
10182 1 0 0 0 0
11183 1 0 0 0 0
11184 1 0 0 0 0
14185 1 0 0 0 0
15186 1 0 0 0 0
18187 1 6 0 0 0
19188 1 0 0 0 0
19189 1 0 0 0 0
20190 1 0 0 0 0
20191 1 0 0 0 0
23192 1 0 0 0 0
24193 1 6 0 0 0
25194 1 0 0 0 0
25195 1 0 0 0 0
26196 1 6 0 0 0
27197 1 0 0 0 0
27198 1 0 0 0 0
27199 1 0 0 0 0
28200 1 0 0 0 0
28201 1 0 0 0 0
28202 1 0 0 0 0
31203 1 0 0 0 0
32204 1 1 0 0 0
33205 1 0 0 0 0
33206 1 0 0 0 0
35207 1 0 0 0 0
36208 1 0 0 0 0
38209 1 0 0 0 0
39210 1 0 0 0 0
40211 1 0 0 0 0
43212 1 0 0 0 0
44213 1 0 0 0 0
44214 1 0 0 0 0
47215 1 0 0 0 0
48216 1 1 0 0 0
49217 1 6 0 0 0
50218 1 0 0 0 0
50219 1 0 0 0 0
50220 1 0 0 0 0
51221 1 0 0 0 0
51222 1 0 0 0 0
51223 1 0 0 0 0
54224 1 0 0 0 0
55225 1 1 0 0 0
56226 1 0 0 0 0
56227 1 0 0 0 0
57228 1 0 0 0 0
57229 1 0 0 0 0
58230 1 0 0 0 0
58231 1 0 0 0 0
59232 1 0 0 0 0
61233 1 0 0 0 0
62234 1 0 0 0 0
62235 1 0 0 0 0
65236 1 0 0 0 0
66237 1 1 0 0 0
67238 1 0 0 0 0
67239 1 0 0 0 0
69240 1 0 0 0 0
69241 1 0 0 0 0
73242 1 0 0 0 0
74243 1 6 0 0 0
75244 1 0 0 0 0
75245 1 0 0 0 0
78246 1 0 0 0 0
81247 1 0 0 0 0
84248 1 0 0 0 0
85249 1 1 0 0 0
86250 1 0 0 0 0
86251 1 0 0 0 0
88252 1 0 0 0 0
88253 1 0 0 0 0
92254 1 0 0 0 0
93255 1 1 0 0 0
94256 1 0 0 0 0
94257 1 0 0 0 0
96258 1 0 0 0 0
97259 1 0 0 0 0
99260 1 0 0 0 0
100261 1 0 0 0 0
101262 1 0 0 0 0
102263 1 0 0 0 0
106264 1 0 0 0 0
107265 1 6 0 0 0
108266 1 0 0 0 0
108267 1 0 0 0 0
110268 1 0 0 0 0
112269 1 0 0 0 0
113270 1 0 0 0 0
116271 1 0 0 0 0
117272 1 1 0 0 0
118273 1 0 0 0 0
118274 1 0 0 0 0
120275 1 0 0 0 0
121276 1 0 0 0 0
122277 1 0 0 0 0
123278 1 0 0 0 0
124279 1 0 0 0 0
127280 1 0 0 0 0
128281 1 1 0 0 0
129282 1 0 0 0 0
129283 1 0 0 0 0
132284 1 0 0 0 0
135285 1 0 0 0 0
136286 1 1 0 0 0
137287 1 0 0 0 0
137288 1 0 0 0 0
139289 1 0 0 0 0
140290 1 0 0 0 0
142291 1 0 0 0 0
143292 1 0 0 0 0
144293 1 0 0 0 0
147294 1 0 0 0 0
148295 1 6 0 0 0
149296 1 0 0 0 0
149297 1 0 0 0 0
151298 1 0 0 0 0
152299 1 0 0 0 0
154300 1 0 0 0 0
155301 1 0 0 0 0
156302 1 0 0 0 0
157303 1 0 0 0 0
161304 1 0 0 0 0
162305 1 1 0 0 0
165306 1 0 0 0 0
166307 1 1 0 0 0
167308 1 0 0 0 0
167309 1 0 0 0 0
167310 1 0 0 0 0
168311 1 0 0 0 0
M END
3D MOL for NP0020626 (Leepeptin)
RDKit 3D
311319 0 0 0 0 0 0 0 0999 V2000
-4.9565 -0.3893 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 0.5178 6.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 0.8281 5.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1963 1.7482 6.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 1.4949 4.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5939 1.8435 3.6639 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.2795 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 0.4361 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 1.5564 1.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0165 2.9427 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 4.0778 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 4.2250 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 3.4753 2.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 5.2029 3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 0.5580 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.3211 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 1.0424 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 -0.7095 -0.9182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5873 -2.0375 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -2.4440 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -2.1599 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -2.4829 2.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -1.6243 2.9028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 -0.3374 2.9879 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7512 0.1970 4.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6509 -0.5385 5.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7724 0.3937 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 -1.7928 5.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6621 -0.1891 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6064 -1.0005 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8483 0.7387 1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 2.1401 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4862 2.9257 1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 4.3504 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 4.7864 3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 6.1014 3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 7.0403 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 8.3603 2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 6.6029 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5612 5.2774 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6089 2.6749 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 2.1687 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 3.5996 -0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 3.6400 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 4.5667 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 5.6394 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 4.3436 -3.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 3.9870 -3.4592 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0743 4.9050 -4.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2085 6.3544 -3.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 4.5425 -4.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 2.5518 -3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 1.9616 -2.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 1.8087 -4.8797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 1.6884 -6.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3735 2.6158 -7.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 2.6707 -7.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 1.3867 -8.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 0.7665 -9.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 1.3057 -10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8712 1.4372 -11.1382 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 1.6925 -11.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 0.2969 -6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 0.1681 -7.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -0.8589 -6.3395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 -1.5242 -5.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3552 -2.8744 -4.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 -3.7970 -6.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -3.6424 -7.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -4.8161 -6.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 -1.7241 -5.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.9098 -5.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 -0.8649 -4.9595 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 -0.3310 -3.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2240 1.1625 -3.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 1.7150 -4.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 0.9632 -5.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 3.0755 -4.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -1.0401 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -2.2464 -2.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -0.6923 -1.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 2.8283 4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 3.6880 5.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 3.0560 4.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 4.2137 4.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7700 5.3884 4.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 6.6428 4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9037 7.8560 4.9958 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7622 6.6439 4.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 4.5486 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3068 4.4504 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4729 4.9382 2.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6629 5.2026 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8704 6.3666 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 6.7760 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8876 6.2744 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7299 6.9964 -3.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 7.9741 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3292 8.9547 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 9.8474 -3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 9.7550 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 8.7593 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3716 7.8396 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4610 3.9093 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1543 2.9452 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6300 3.5739 -0.8758 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 2.1976 -1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7754 2.1460 -2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 3.0287 -3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1087 2.6727 -4.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2750 3.7050 -5.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5082 4.7150 -5.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8744 4.3035 -4.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 1.2368 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7790 1.7689 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1504 -0.1702 -0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7029 -0.9326 0.6895 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9863 -1.1055 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0171 -1.8278 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8084 -1.0652 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7897 -1.6377 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9315 -3.0042 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1495 -3.7810 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1833 -3.1710 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 -2.2394 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 -3.0124 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 -2.7112 1.0408 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 -3.9802 0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8441 -4.2678 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 -3.2582 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 -2.2898 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -3.3938 -2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -4.2826 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 -3.4114 2.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -5.4398 1.8993 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -5.8229 2.8648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0171 -7.0423 3.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 -7.6915 4.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -8.8062 4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -9.4225 5.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 -8.8991 6.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 -9.4920 7.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -7.7619 6.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 -7.1594 5.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -6.0321 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -5.6775 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 -6.5526 2.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 -6.6892 1.8134 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2621 -7.4390 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9086 -6.9689 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 -7.4546 4.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 -6.8053 5.7840 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 -5.8814 5.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1683 -4.9697 5.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8173 -4.1185 4.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4629 -4.2291 3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 -5.1427 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -5.9845 3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 -7.5602 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 -8.0853 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 -7.7506 -0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 -8.5310 -1.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0506 -7.6448 -2.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -6.4162 -2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 -8.1583 -4.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 -9.6154 -1.9153 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7343 -10.3640 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 -9.0849 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 0.1476 4.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 -1.2136 5.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -0.8664 4.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 1.4644 6.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 0.0513 7.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -0.1157 5.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 2.3162 6.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 1.1623 7.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 2.4573 7.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 0.8888 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 2.4797 4.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 1.5588 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 3.0399 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 3.0162 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 4.1354 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 5.0153 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 5.0846 4.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 0.0391 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -0.6574 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -2.7721 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -1.8490 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 -3.5929 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -2.2041 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -2.3289 3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 0.4745 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 0.2373 4.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 1.2666 4.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6657 -0.7335 4.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 1.3718 6.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 0.5082 6.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3326 -0.1243 7.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 -2.6955 5.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 -1.8515 6.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 -1.8017 5.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 0.3343 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 2.3095 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4726 2.8721 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6531 2.4405 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 4.0951 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 6.4229 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 8.6431 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5162 7.3281 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 5.0115 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 4.4511 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 4.1531 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 2.6774 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 4.4593 -4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 4.3015 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 4.9244 -5.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 6.3906 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 6.9574 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 6.7641 -4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 4.2460 -5.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 3.6984 -3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 5.4397 -4.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 1.0868 -4.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 2.0145 -5.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 2.1635 -8.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 3.6097 -7.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 3.2075 -6.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 3.3373 -8.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.6586 -7.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 1.6575 -8.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -0.1484 -9.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 1.8137 -12.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 1.6376 -10.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 2.0504 -12.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 -1.4856 -7.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 -0.9944 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -3.3460 -4.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 -2.6785 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 -3.3147 -7.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 -3.8512 -8.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -0.5414 -5.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 -0.5715 -3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 1.3249 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 1.6380 -3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 3.5027 -5.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 -0.3638 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3420 2.2168 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4244 4.1909 4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 5.4375 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 5.1297 5.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 7.9185 5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1431 8.7729 4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3128 5.0566 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7553 5.5242 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8264 6.2787 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2483 7.2528 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5654 5.4243 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2511 6.8250 -3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6633 9.0551 -4.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 10.6397 -3.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 10.4622 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 8.6842 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 4.2685 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 1.9180 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 2.3181 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 1.0909 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6089 1.7217 -4.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3795 5.7231 -5.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2098 4.9000 -3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4426 -0.6152 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0525 -0.2973 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7005 -1.7005 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3486 -0.1226 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7101 0.0198 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4137 -1.0297 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6847 -3.4885 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2860 -4.8716 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 -3.7890 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4543 -2.0278 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -4.7530 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -5.2331 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -4.3979 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -3.7876 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -6.1663 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -5.0247 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 -7.7870 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 -6.8668 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -9.2584 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8214 -10.3092 5.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -9.2267 7.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -7.3469 7.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8827 -6.2824 6.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -6.8305 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4033 -5.7240 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -8.5142 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -7.5123 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -8.2337 5.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5667 -6.9198 6.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4528 -4.8812 6.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5557 -3.4119 4.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9425 -3.5962 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2561 -5.2134 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 -7.2976 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -8.9799 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -7.7702 -4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -10.3186 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 -10.3639 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 -9.9423 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -11.4483 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 -9.6219 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
9 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
24 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 2 0
32 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
48 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
55 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 2 0
66 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
74 79 1 0
79 80 2 0
79 81 1 0
5 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
85 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
96 97 1 0
97 98 1 0
98 99 2 0
99100 1 0
100101 2 0
101102 1 0
102103 2 0
93104 1 0
104105 2 0
104106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 2 0
110111 1 0
111112 2 0
112113 1 0
107114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 2 0
120121 1 0
121122 2 0
122123 1 0
123124 2 0
117125 1 0
125126 2 0
125127 1 0
127128 1 0
128129 1 0
129130 1 0
130131 2 0
130132 1 0
128133 1 0
133134 2 0
133135 1 0
135136 1 0
136137 1 0
137138 1 0
138139 2 0
139140 1 0
140141 2 0
141142 1 0
141143 1 0
143144 2 0
136145 1 0
145146 2 0
145147 1 0
147148 1 0
148149 1 0
149150 1 0
150151 2 0
151152 1 0
152153 1 0
153154 2 0
154155 1 0
155156 2 0
156157 1 0
157158 2 0
148159 1 0
159160 2 0
159161 1 0
161162 1 0
162163 1 0
163164 2 0
163165 1 0
162166 1 0
166167 1 0
166168 1 0
81 18 1 0
103 95 1 0
113109 1 0
124119 1 0
144138 1 0
158150 1 0
40 34 1 0
103 98 1 0
158153 1 0
1169 1 0
1170 1 0
1171 1 0
2172 1 0
2173 1 0
3174 1 6
4175 1 0
4176 1 0
4177 1 0
5178 1 6
6179 1 0
9180 1 1
10181 1 0
10182 1 0
11183 1 0
11184 1 0
14185 1 0
15186 1 0
18187 1 6
19188 1 0
19189 1 0
20190 1 0
20191 1 0
23192 1 0
24193 1 6
25194 1 0
25195 1 0
26196 1 6
27197 1 0
27198 1 0
27199 1 0
28200 1 0
28201 1 0
28202 1 0
31203 1 0
32204 1 1
33205 1 0
33206 1 0
35207 1 0
36208 1 0
38209 1 0
39210 1 0
40211 1 0
43212 1 0
44213 1 0
44214 1 0
47215 1 0
48216 1 1
49217 1 6
50218 1 0
50219 1 0
50220 1 0
51221 1 0
51222 1 0
51223 1 0
54224 1 0
55225 1 1
56226 1 0
56227 1 0
57228 1 0
57229 1 0
58230 1 0
58231 1 0
59232 1 0
61233 1 0
62234 1 0
62235 1 0
65236 1 0
66237 1 1
67238 1 0
67239 1 0
69240 1 0
69241 1 0
73242 1 0
74243 1 6
75244 1 0
75245 1 0
78246 1 0
81247 1 0
84248 1 0
85249 1 1
86250 1 0
86251 1 0
88252 1 0
88253 1 0
92254 1 0
93255 1 1
94256 1 0
94257 1 0
96258 1 0
97259 1 0
99260 1 0
100261 1 0
101262 1 0
102263 1 0
106264 1 0
107265 1 6
108266 1 0
108267 1 0
110268 1 0
112269 1 0
113270 1 0
116271 1 0
117272 1 1
118273 1 0
118274 1 0
120275 1 0
121276 1 0
122277 1 0
123278 1 0
124279 1 0
127280 1 0
128281 1 1
129282 1 0
129283 1 0
132284 1 0
135285 1 0
136286 1 1
137287 1 0
137288 1 0
139289 1 0
140290 1 0
142291 1 0
143292 1 0
144293 1 0
147294 1 0
148295 1 6
149296 1 0
149297 1 0
151298 1 0
152299 1 0
154300 1 0
155301 1 0
156302 1 0
157303 1 0
161304 1 0
162305 1 1
165306 1 0
166307 1 1
167308 1 0
167309 1 0
167310 1 0
168311 1 0
M END
3D SDF for NP0020626 (Leepeptin)
Mrv1652307042107533D
311319 0 0 0 0 999 V2000
-4.9565 -0.3893 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 0.5178 6.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7892 0.8281 5.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1963 1.7482 6.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 1.4949 4.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5939 1.8435 3.6639 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.2795 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 0.4361 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 1.5564 1.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0165 2.9427 1.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1570 4.0778 2.0285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9057 4.2250 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 3.4753 2.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 5.2029 3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 0.5580 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.3211 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 1.0424 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 -0.7095 -0.9182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5873 -2.0375 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8335 -2.4440 0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8248 -2.1599 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -2.4829 2.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -1.6243 2.9028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 -0.3374 2.9879 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7512 0.1970 4.3483 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6509 -0.5385 5.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7724 0.3937 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 -1.7928 5.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6621 -0.1891 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6064 -1.0005 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8483 0.7387 1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 2.1401 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4862 2.9257 1.9368 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1066 4.3504 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 4.7864 3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 6.1014 3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 7.0403 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 8.3603 2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 6.6029 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5612 5.2774 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6089 2.6749 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 2.1687 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 3.5996 -0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 3.6400 -1.3261 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2023 4.5667 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 5.6394 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 4.3436 -3.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 3.9870 -3.4592 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0743 4.9050 -4.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2085 6.3544 -3.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 4.5425 -4.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 2.5518 -3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 1.9616 -2.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 1.8087 -4.8797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 1.6884 -6.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3735 2.6158 -7.2299 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7747 2.6707 -7.6679 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4163 1.3867 -8.1263 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7443 0.7665 -9.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 1.3057 -10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8712 1.4372 -11.1382 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 1.6925 -11.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 0.2969 -6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 0.1681 -7.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -0.8589 -6.3395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 -1.5242 -5.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3552 -2.8744 -4.9899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5378 -3.7970 -6.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -3.6424 -7.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -4.8161 -6.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 -1.7241 -5.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.9098 -5.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 -0.8649 -4.9595 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 -0.3310 -3.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2240 1.1625 -3.6737 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0432 1.7150 -4.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 0.9632 -5.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 3.0755 -4.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -1.0401 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -2.2464 -2.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -0.6923 -1.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 2.8283 4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 3.6880 5.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 3.0560 4.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 4.2137 4.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7700 5.3884 4.5465 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5403 6.6428 4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9037 7.8560 4.9958 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7622 6.6439 4.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 4.5486 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3068 4.4504 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4729 4.9382 2.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6629 5.2026 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8704 6.3666 0.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0563 6.7760 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8876 6.2744 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7299 6.9964 -3.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 7.9741 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3292 8.9547 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 9.8474 -3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 9.7550 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 8.7593 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3716 7.8396 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4610 3.9093 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1543 2.9452 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6300 3.5739 -0.8758 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 2.1976 -1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7754 2.1460 -2.6088 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2124 3.0287 -3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1087 2.6727 -4.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2750 3.7050 -5.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5082 4.7150 -5.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8744 4.3035 -4.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 1.2368 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7790 1.7689 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1504 -0.1702 -0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7029 -0.9326 0.6895 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9863 -1.1055 1.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0171 -1.8278 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8084 -1.0652 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7897 -1.6377 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9315 -3.0042 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1495 -3.7810 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1833 -3.1710 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 -2.2394 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 -3.0124 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 -2.7112 1.0408 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 -3.9802 0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8441 -4.2678 -0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8975 -3.2582 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 -2.2898 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -3.3938 -2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -4.2826 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 -3.4114 2.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -5.4398 1.8993 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -5.8229 2.8648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0171 -7.0423 3.5424 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2500 -7.6915 4.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -8.8062 4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -9.4225 5.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 -8.8991 6.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 -9.4920 7.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -7.7619 6.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 -7.1594 5.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -6.0321 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -5.6775 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 -6.5526 2.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 -6.6892 1.8134 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2621 -7.4390 2.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9086 -6.9689 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 -7.4546 4.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 -6.8053 5.7840 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 -5.8814 5.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1683 -4.9697 5.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8173 -4.1185 4.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4629 -4.2291 3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 -5.1427 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -5.9845 3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 -7.5602 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 -8.0853 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 -7.7506 -0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 -8.5310 -1.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0506 -7.6448 -2.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -6.4162 -2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 -8.1583 -4.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 -9.6154 -1.9153 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7343 -10.3640 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 -9.0849 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 0.1476 4.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 -1.2136 5.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -0.8664 4.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 1.4644 6.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 0.0513 7.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -0.1157 5.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 2.3162 6.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 1.1623 7.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 2.4573 7.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 0.8888 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 2.4797 4.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 1.5588 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 3.0399 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 3.0162 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 4.1354 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 5.0153 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 5.0846 4.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 0.0391 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -0.6574 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -2.7721 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -1.8490 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 -3.5929 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -2.2041 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -2.3289 3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 0.4745 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 0.2373 4.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 1.2666 4.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6657 -0.7335 4.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 1.3718 6.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 0.5082 6.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3326 -0.1243 7.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 -2.6955 5.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 -1.8515 6.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 -1.8017 5.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 0.3343 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 2.3095 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4726 2.8721 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6531 2.4405 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 4.0951 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 6.4229 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 8.6431 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5162 7.3281 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 5.0115 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 4.4511 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 4.1531 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 2.6774 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 4.4593 -4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 4.3015 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 4.9244 -5.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 6.3906 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 6.9574 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 6.7641 -4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 4.2460 -5.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 3.6984 -3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 5.4397 -4.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 1.0868 -4.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 2.0145 -5.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 2.1635 -8.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 3.6097 -7.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 3.2075 -6.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 3.3373 -8.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.6586 -7.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 1.6575 -8.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -0.1484 -9.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 1.8137 -12.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 1.6376 -10.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 2.0504 -12.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 -1.4856 -7.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 -0.9944 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -3.3460 -4.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 -2.6785 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 -3.3147 -7.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 -3.8512 -8.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -0.5414 -5.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 -0.5715 -3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 1.3249 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 1.6380 -3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 3.5027 -5.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 -0.3638 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3420 2.2168 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4244 4.1909 4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 5.4375 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 5.1297 5.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 7.9185 5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1431 8.7729 4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3128 5.0566 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7553 5.5242 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8264 6.2787 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2483 7.2528 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5654 5.4243 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2511 6.8250 -3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6633 9.0551 -4.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 10.6397 -3.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 10.4622 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 8.6842 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 4.2685 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 1.9180 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 2.3181 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 1.0909 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6089 1.7217 -4.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3795 5.7231 -5.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2098 4.9000 -3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4426 -0.6152 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0525 -0.2973 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7005 -1.7005 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3486 -0.1226 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7101 0.0198 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4137 -1.0297 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6847 -3.4885 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2860 -4.8716 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 -3.7890 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4543 -2.0278 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -4.7530 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -5.2331 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -4.3979 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -3.7876 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -6.1663 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -5.0247 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 -7.7870 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 -6.8668 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -9.2584 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8214 -10.3092 5.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -9.2267 7.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -7.3469 7.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8827 -6.2824 6.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -6.8305 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4033 -5.7240 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -8.5142 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -7.5123 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -8.2337 5.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5667 -6.9198 6.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4528 -4.8812 6.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5557 -3.4119 4.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9425 -3.5962 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2561 -5.2134 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 -7.2976 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -8.9799 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -7.7702 -4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -10.3186 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 -10.3639 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 -9.9423 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -11.4483 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 -9.6219 -2.8240 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
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 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
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
9 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
32 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
55 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
66 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
74 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
5 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
93104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
107114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
117125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
128133 1 0 0 0 0
133134 2 0 0 0 0
133135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 2 0 0 0 0
139140 1 0 0 0 0
140141 2 0 0 0 0
141142 1 0 0 0 0
141143 1 0 0 0 0
143144 2 0 0 0 0
136145 1 0 0 0 0
145146 2 0 0 0 0
145147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 2 0 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
153154 2 0 0 0 0
154155 1 0 0 0 0
155156 2 0 0 0 0
156157 1 0 0 0 0
157158 2 0 0 0 0
148159 1 0 0 0 0
159160 2 0 0 0 0
159161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 2 0 0 0 0
163165 1 0 0 0 0
162166 1 0 0 0 0
166167 1 0 0 0 0
166168 1 0 0 0 0
81 18 1 0 0 0 0
103 95 1 0 0 0 0
113109 1 0 0 0 0
124119 1 0 0 0 0
144138 1 0 0 0 0
158150 1 0 0 0 0
40 34 1 0 0 0 0
103 98 1 0 0 0 0
158153 1 0 0 0 0
1169 1 0 0 0 0
1170 1 0 0 0 0
1171 1 0 0 0 0
2172 1 0 0 0 0
2173 1 0 0 0 0
3174 1 6 0 0 0
4175 1 0 0 0 0
4176 1 0 0 0 0
4177 1 0 0 0 0
5178 1 6 0 0 0
6179 1 0 0 0 0
9180 1 1 0 0 0
10181 1 0 0 0 0
10182 1 0 0 0 0
11183 1 0 0 0 0
11184 1 0 0 0 0
14185 1 0 0 0 0
15186 1 0 0 0 0
18187 1 6 0 0 0
19188 1 0 0 0 0
19189 1 0 0 0 0
20190 1 0 0 0 0
20191 1 0 0 0 0
23192 1 0 0 0 0
24193 1 6 0 0 0
25194 1 0 0 0 0
25195 1 0 0 0 0
26196 1 6 0 0 0
27197 1 0 0 0 0
27198 1 0 0 0 0
27199 1 0 0 0 0
28200 1 0 0 0 0
28201 1 0 0 0 0
28202 1 0 0 0 0
31203 1 0 0 0 0
32204 1 1 0 0 0
33205 1 0 0 0 0
33206 1 0 0 0 0
35207 1 0 0 0 0
36208 1 0 0 0 0
38209 1 0 0 0 0
39210 1 0 0 0 0
40211 1 0 0 0 0
43212 1 0 0 0 0
44213 1 0 0 0 0
44214 1 0 0 0 0
47215 1 0 0 0 0
48216 1 1 0 0 0
49217 1 6 0 0 0
50218 1 0 0 0 0
50219 1 0 0 0 0
50220 1 0 0 0 0
51221 1 0 0 0 0
51222 1 0 0 0 0
51223 1 0 0 0 0
54224 1 0 0 0 0
55225 1 1 0 0 0
56226 1 0 0 0 0
56227 1 0 0 0 0
57228 1 0 0 0 0
57229 1 0 0 0 0
58230 1 0 0 0 0
58231 1 0 0 0 0
59232 1 0 0 0 0
61233 1 0 0 0 0
62234 1 0 0 0 0
62235 1 0 0 0 0
65236 1 0 0 0 0
66237 1 1 0 0 0
67238 1 0 0 0 0
67239 1 0 0 0 0
69240 1 0 0 0 0
69241 1 0 0 0 0
73242 1 0 0 0 0
74243 1 6 0 0 0
75244 1 0 0 0 0
75245 1 0 0 0 0
78246 1 0 0 0 0
81247 1 0 0 0 0
84248 1 0 0 0 0
85249 1 1 0 0 0
86250 1 0 0 0 0
86251 1 0 0 0 0
88252 1 0 0 0 0
88253 1 0 0 0 0
92254 1 0 0 0 0
93255 1 1 0 0 0
94256 1 0 0 0 0
94257 1 0 0 0 0
96258 1 0 0 0 0
97259 1 0 0 0 0
99260 1 0 0 0 0
100261 1 0 0 0 0
101262 1 0 0 0 0
102263 1 0 0 0 0
106264 1 0 0 0 0
107265 1 6 0 0 0
108266 1 0 0 0 0
108267 1 0 0 0 0
110268 1 0 0 0 0
112269 1 0 0 0 0
113270 1 0 0 0 0
116271 1 0 0 0 0
117272 1 1 0 0 0
118273 1 0 0 0 0
118274 1 0 0 0 0
120275 1 0 0 0 0
121276 1 0 0 0 0
122277 1 0 0 0 0
123278 1 0 0 0 0
124279 1 0 0 0 0
127280 1 0 0 0 0
128281 1 1 0 0 0
129282 1 0 0 0 0
129283 1 0 0 0 0
132284 1 0 0 0 0
135285 1 0 0 0 0
136286 1 1 0 0 0
137287 1 0 0 0 0
137288 1 0 0 0 0
139289 1 0 0 0 0
140290 1 0 0 0 0
142291 1 0 0 0 0
143292 1 0 0 0 0
144293 1 0 0 0 0
147294 1 0 0 0 0
148295 1 6 0 0 0
149296 1 0 0 0 0
149297 1 0 0 0 0
151298 1 0 0 0 0
152299 1 0 0 0 0
154300 1 0 0 0 0
155301 1 0 0 0 0
156302 1 0 0 0 0
157303 1 0 0 0 0
161304 1 0 0 0 0
162305 1 1 0 0 0
165306 1 0 0 0 0
166307 1 1 0 0 0
167308 1 0 0 0 0
167309 1 0 0 0 0
167310 1 0 0 0 0
168311 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020626
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C110H143N27O31/c1-8-55(6)91(136-96(154)71(33-35-87(145)146)122-95(153)70-32-34-85(143)121-72(37-53(2)3)97(155)125-73(39-58-24-28-63(139)29-25-58)93(151)119-51-86(144)135-90(54(4)5)107(165)124-69(23-16-36-116-110(113)114)94(152)131-79(44-83(111)141)102(160)133-81(46-88(147)148)104(162)123-70)108(166)134-80(45-84(112)142)103(161)128-76(41-60-48-117-67-21-14-12-19-65(60)67)100(158)130-78(43-62-50-115-52-120-62)101(159)126-74(38-57-17-10-9-11-18-57)99(157)132-82(47-89(149)150)105(163)127-75(40-59-26-30-64(140)31-27-59)98(156)129-77(106(164)137-92(56(7)138)109(167)168)42-61-49-118-68-22-15-13-20-66(61)68/h9-15,17-22,24-31,48-50,52-56,69-82,90-92,117-118,138-140H,8,16,23,32-47,51H2,1-7H3,(H2,111,141)(H2,112,142)(H,115,120)(H,119,151)(H,121,143)(H,122,153)(H,123,162)(H,124,165)(H,125,155)(H,126,159)(H,127,163)(H,128,161)(H,129,156)(H,130,158)(H,131,152)(H,132,157)(H,133,160)(H,134,166)(H,135,144)(H,136,154)(H,137,164)(H,145,146)(H,147,148)(H,149,150)(H,167,168)(H4,113,114,116)/t55-,56+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,90-,91-,92+/m0/s1
> <INCHI_KEY>
UDBDQVQDKZANRU-GYZZVETDSA-N
> <FORMULA>
C110H143N27O31
> <MOLECULAR_WEIGHT>
2339.512
> <EXACT_MASS>
2338.044330933
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
311
> <JCHEM_AVERAGE_POLARIZABILITY>
233.96639818062505
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
33
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(2S,5S,11S,14S,17S,23S)-14-(3-carbamimidamidopropyl)-17-(carbamoylmethyl)-20-(carboxymethyl)-5-[(4-hydroxyphenyl)methyl]-2-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-11-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
> <JCHEM_LOGP>
-9.629345219118816
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.3425980874667243
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9078314129834926
> <JCHEM_PKA_STRONGEST_BASIC>
11.88741636062364
> <JCHEM_POLAR_SURFACE_AREA>
942.0300000000001
> <JCHEM_REFRACTIVITY>
598.6717000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(2S,5S,11S,14S,17S,23S)-14-(3-carbamimidamidopropyl)-17-(carbamoylmethyl)-20-(carboxymethyl)-5-[(4-hydroxyphenyl)methyl]-11-isopropyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020626 (Leepeptin)
RDKit 3D
311319 0 0 0 0 0 0 0 0999 V2000
-4.9565 -0.3893 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 0.5178 6.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 0.8281 5.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1963 1.7482 6.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 1.4949 4.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5939 1.8435 3.6639 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.2795 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 0.4361 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 1.5564 1.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0165 2.9427 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 4.0778 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 4.2250 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 3.4753 2.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 5.2029 3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 0.5580 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.3211 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 1.0424 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 -0.7095 -0.9182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5873 -2.0375 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -2.4440 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -2.1599 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -2.4829 2.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -1.6243 2.9028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 -0.3374 2.9879 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7512 0.1970 4.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6509 -0.5385 5.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7724 0.3937 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 -1.7928 5.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6621 -0.1891 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6064 -1.0005 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8483 0.7387 1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 2.1401 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4862 2.9257 1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 4.3504 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 4.7864 3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 6.1014 3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 7.0403 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 8.3603 2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 6.6029 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5612 5.2774 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6089 2.6749 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 2.1687 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 3.5996 -0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 3.6400 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 4.5667 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 5.6394 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 4.3436 -3.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 3.9870 -3.4592 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0743 4.9050 -4.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2085 6.3544 -3.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 4.5425 -4.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 2.5518 -3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 1.9616 -2.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 1.8087 -4.8797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 1.6884 -6.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3735 2.6158 -7.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 2.6707 -7.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 1.3867 -8.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 0.7665 -9.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 1.3057 -10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8712 1.4372 -11.1382 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 1.6925 -11.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 0.2969 -6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 0.1681 -7.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -0.8589 -6.3395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 -1.5242 -5.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3552 -2.8744 -4.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 -3.7970 -6.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -3.6424 -7.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -4.8161 -6.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 -1.7241 -5.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.9098 -5.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 -0.8649 -4.9595 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 -0.3310 -3.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2240 1.1625 -3.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 1.7150 -4.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 0.9632 -5.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 3.0755 -4.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -1.0401 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -2.2464 -2.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -0.6923 -1.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 2.8283 4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 3.6880 5.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 3.0560 4.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 4.2137 4.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7700 5.3884 4.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 6.6428 4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9037 7.8560 4.9958 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7622 6.6439 4.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 4.5486 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3068 4.4504 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4729 4.9382 2.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6629 5.2026 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8704 6.3666 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 6.7760 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8876 6.2744 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7299 6.9964 -3.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 7.9741 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3292 8.9547 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 9.8474 -3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 9.7550 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 8.7593 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3716 7.8396 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4610 3.9093 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1543 2.9452 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6300 3.5739 -0.8758 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 2.1976 -1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7754 2.1460 -2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 3.0287 -3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1087 2.6727 -4.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2750 3.7050 -5.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5082 4.7150 -5.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8744 4.3035 -4.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 1.2368 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7790 1.7689 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1504 -0.1702 -0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7029 -0.9326 0.6895 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9863 -1.1055 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0171 -1.8278 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8084 -1.0652 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7897 -1.6377 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9315 -3.0042 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1495 -3.7810 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1833 -3.1710 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 -2.2394 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 -3.0124 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 -2.7112 1.0408 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 -3.9802 0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8441 -4.2678 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 -3.2582 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 -2.2898 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -3.3938 -2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -4.2826 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 -3.4114 2.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -5.4398 1.8993 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -5.8229 2.8648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0171 -7.0423 3.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 -7.6915 4.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -8.8062 4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -9.4225 5.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 -8.8991 6.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 -9.4920 7.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -7.7619 6.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 -7.1594 5.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -6.0321 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -5.6775 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 -6.5526 2.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 -6.6892 1.8134 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2621 -7.4390 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9086 -6.9689 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 -7.4546 4.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 -6.8053 5.7840 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 -5.8814 5.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1683 -4.9697 5.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8173 -4.1185 4.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4629 -4.2291 3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 -5.1427 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -5.9845 3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 -7.5602 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 -8.0853 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 -7.7506 -0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 -8.5310 -1.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0506 -7.6448 -2.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -6.4162 -2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 -8.1583 -4.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 -9.6154 -1.9153 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7343 -10.3640 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 -9.0849 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 0.1476 4.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 -1.2136 5.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -0.8664 4.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 1.4644 6.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 0.0513 7.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -0.1157 5.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 2.3162 6.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 1.1623 7.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 2.4573 7.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 0.8888 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 2.4797 4.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 1.5588 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 3.0399 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 3.0162 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 4.1354 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 5.0153 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 5.0846 4.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 0.0391 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -0.6574 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -2.7721 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -1.8490 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 -3.5929 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -2.2041 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -2.3289 3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 0.4745 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 0.2373 4.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 1.2666 4.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6657 -0.7335 4.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 1.3718 6.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 0.5082 6.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3326 -0.1243 7.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 -2.6955 5.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 -1.8515 6.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 -1.8017 5.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 0.3343 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 2.3095 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4726 2.8721 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6531 2.4405 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 4.0951 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 6.4229 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 8.6431 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5162 7.3281 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 5.0115 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 4.4511 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 4.1531 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 2.6774 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 4.4593 -4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 4.3015 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 4.9244 -5.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 6.3906 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 6.9574 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 6.7641 -4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 4.2460 -5.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 3.6984 -3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 5.4397 -4.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 1.0868 -4.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 2.0145 -5.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 2.1635 -8.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 3.6097 -7.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 3.2075 -6.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 3.3373 -8.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.6586 -7.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 1.6575 -8.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -0.1484 -9.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 1.8137 -12.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 1.6376 -10.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 2.0504 -12.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 -1.4856 -7.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 -0.9944 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -3.3460 -4.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 -2.6785 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 -3.3147 -7.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 -3.8512 -8.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -0.5414 -5.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 -0.5715 -3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 1.3249 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 1.6380 -3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 3.5027 -5.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 -0.3638 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3420 2.2168 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4244 4.1909 4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 5.4375 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 5.1297 5.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 7.9185 5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1431 8.7729 4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3128 5.0566 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7553 5.5242 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8264 6.2787 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2483 7.2528 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5654 5.4243 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2511 6.8250 -3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6633 9.0551 -4.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 10.6397 -3.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 10.4622 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 8.6842 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 4.2685 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 1.9180 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 2.3181 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 1.0909 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6089 1.7217 -4.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3795 5.7231 -5.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2098 4.9000 -3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4426 -0.6152 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0525 -0.2973 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7005 -1.7005 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3486 -0.1226 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7101 0.0198 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4137 -1.0297 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6847 -3.4885 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2860 -4.8716 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 -3.7890 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4543 -2.0278 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -4.7530 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -5.2331 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -4.3979 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -3.7876 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -6.1663 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -5.0247 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 -7.7870 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 -6.8668 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -9.2584 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8214 -10.3092 5.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -9.2267 7.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -7.3469 7.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8827 -6.2824 6.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -6.8305 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4033 -5.7240 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -8.5142 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -7.5123 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -8.2337 5.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5667 -6.9198 6.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4528 -4.8812 6.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5557 -3.4119 4.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9425 -3.5962 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2561 -5.2134 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 -7.2976 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -8.9799 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -7.7702 -4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -10.3186 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 -10.3639 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 -9.9423 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -11.4483 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 -9.6219 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
9 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
24 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 2 0
32 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
48 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
55 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 2 0
66 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
74 79 1 0
79 80 2 0
79 81 1 0
5 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
85 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
96 97 1 0
97 98 1 0
98 99 2 0
99100 1 0
100101 2 0
101102 1 0
102103 2 0
93104 1 0
104105 2 0
104106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 2 0
110111 1 0
111112 2 0
112113 1 0
107114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 2 0
120121 1 0
121122 2 0
122123 1 0
123124 2 0
117125 1 0
125126 2 0
125127 1 0
127128 1 0
128129 1 0
129130 1 0
130131 2 0
130132 1 0
128133 1 0
133134 2 0
133135 1 0
135136 1 0
136137 1 0
137138 1 0
138139 2 0
139140 1 0
140141 2 0
141142 1 0
141143 1 0
143144 2 0
136145 1 0
145146 2 0
145147 1 0
147148 1 0
148149 1 0
149150 1 0
150151 2 0
151152 1 0
152153 1 0
153154 2 0
154155 1 0
155156 2 0
156157 1 0
157158 2 0
148159 1 0
159160 2 0
159161 1 0
161162 1 0
162163 1 0
163164 2 0
163165 1 0
162166 1 0
166167 1 0
166168 1 0
81 18 1 0
103 95 1 0
113109 1 0
124119 1 0
144138 1 0
158150 1 0
40 34 1 0
103 98 1 0
158153 1 0
1169 1 0
1170 1 0
1171 1 0
2172 1 0
2173 1 0
3174 1 6
4175 1 0
4176 1 0
4177 1 0
5178 1 6
6179 1 0
9180 1 1
10181 1 0
10182 1 0
11183 1 0
11184 1 0
14185 1 0
15186 1 0
18187 1 6
19188 1 0
19189 1 0
20190 1 0
20191 1 0
23192 1 0
24193 1 6
25194 1 0
25195 1 0
26196 1 6
27197 1 0
27198 1 0
27199 1 0
28200 1 0
28201 1 0
28202 1 0
31203 1 0
32204 1 1
33205 1 0
33206 1 0
35207 1 0
36208 1 0
38209 1 0
39210 1 0
40211 1 0
43212 1 0
44213 1 0
44214 1 0
47215 1 0
48216 1 1
49217 1 6
50218 1 0
50219 1 0
50220 1 0
51221 1 0
51222 1 0
51223 1 0
54224 1 0
55225 1 1
56226 1 0
56227 1 0
57228 1 0
57229 1 0
58230 1 0
58231 1 0
59232 1 0
61233 1 0
62234 1 0
62235 1 0
65236 1 0
66237 1 1
67238 1 0
67239 1 0
69240 1 0
69241 1 0
73242 1 0
74243 1 6
75244 1 0
75245 1 0
78246 1 0
81247 1 0
84248 1 0
85249 1 1
86250 1 0
86251 1 0
88252 1 0
88253 1 0
92254 1 0
93255 1 1
94256 1 0
94257 1 0
96258 1 0
97259 1 0
99260 1 0
100261 1 0
101262 1 0
102263 1 0
106264 1 0
107265 1 6
108266 1 0
108267 1 0
110268 1 0
112269 1 0
113270 1 0
116271 1 0
117272 1 1
118273 1 0
118274 1 0
120275 1 0
121276 1 0
122277 1 0
123278 1 0
124279 1 0
127280 1 0
128281 1 1
129282 1 0
129283 1 0
132284 1 0
135285 1 0
136286 1 1
137287 1 0
137288 1 0
139289 1 0
140290 1 0
142291 1 0
143292 1 0
144293 1 0
147294 1 0
148295 1 6
149296 1 0
149297 1 0
151298 1 0
152299 1 0
154300 1 0
155301 1 0
156302 1 0
157303 1 0
161304 1 0
162305 1 1
165306 1 0
166307 1 1
167308 1 0
167309 1 0
167310 1 0
168311 1 0
M END
PDB for NP0020626 (Leepeptin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.957 -0.389 5.140 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.217 0.518 6.067 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.789 0.828 5.581 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.196 1.748 6.649 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.911 1.495 4.252 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.594 1.843 3.664 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.218 1.280 2.441 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.025 0.436 1.906 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.006 1.556 1.716 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.017 2.943 1.058 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.157 4.078 2.029 0.00 0.00 C+0 HETATM 12 C UNK 0 0.906 4.225 3.010 0.00 0.00 C+0 HETATM 13 O UNK 0 1.898 3.475 2.995 0.00 0.00 O+0 HETATM 14 O UNK 0 0.836 5.203 3.982 0.00 0.00 O+0 HETATM 15 N UNK 0 0.231 0.558 0.646 0.00 0.00 N+0 HETATM 16 C UNK 0 1.517 0.321 0.102 0.00 0.00 C+0 HETATM 17 O UNK 0 2.418 1.042 0.540 0.00 0.00 O+0 HETATM 18 C UNK 0 1.834 -0.710 -0.918 0.00 0.00 C+0 HETATM 19 C UNK 0 1.587 -2.038 -0.119 0.00 0.00 C+0 HETATM 20 C UNK 0 2.833 -2.444 0.619 0.00 0.00 C+0 HETATM 21 C UNK 0 2.825 -2.160 2.077 0.00 0.00 C+0 HETATM 22 O UNK 0 1.689 -2.483 2.606 0.00 0.00 O+0 HETATM 23 N UNK 0 3.829 -1.624 2.903 0.00 0.00 N+0 HETATM 24 C UNK 0 4.442 -0.337 2.988 0.00 0.00 C+0 HETATM 25 C UNK 0 4.751 0.197 4.348 0.00 0.00 C+0 HETATM 26 C UNK 0 5.651 -0.539 5.254 0.00 0.00 C+0 HETATM 27 C UNK 0 5.772 0.394 6.514 0.00 0.00 C+0 HETATM 28 C UNK 0 5.019 -1.793 5.883 0.00 0.00 C+0 HETATM 29 C UNK 0 5.662 -0.189 2.147 0.00 0.00 C+0 HETATM 30 O UNK 0 6.606 -1.000 2.437 0.00 0.00 O+0 HETATM 31 N UNK 0 5.848 0.739 1.098 0.00 0.00 N+0 HETATM 32 C UNK 0 5.435 2.140 1.103 0.00 0.00 C+0 HETATM 33 C UNK 0 6.486 2.926 1.937 0.00 0.00 C+0 HETATM 34 C UNK 0 6.107 4.350 2.006 0.00 0.00 C+0 HETATM 35 C UNK 0 5.249 4.786 3.004 0.00 0.00 C+0 HETATM 36 C UNK 0 4.843 6.101 3.116 0.00 0.00 C+0 HETATM 37 C UNK 0 5.303 7.040 2.205 0.00 0.00 C+0 HETATM 38 O UNK 0 4.906 8.360 2.310 0.00 0.00 O+0 HETATM 39 C UNK 0 6.147 6.603 1.226 0.00 0.00 C+0 HETATM 40 C UNK 0 6.561 5.277 1.103 0.00 0.00 C+0 HETATM 41 C UNK 0 5.609 2.675 -0.265 0.00 0.00 C+0 HETATM 42 O UNK 0 6.638 2.169 -0.867 0.00 0.00 O+0 HETATM 43 N UNK 0 4.879 3.600 -0.988 0.00 0.00 N+0 HETATM 44 C UNK 0 3.470 3.640 -1.326 0.00 0.00 C+0 HETATM 45 C UNK 0 3.202 4.567 -2.472 0.00 0.00 C+0 HETATM 46 O UNK 0 3.921 5.639 -2.428 0.00 0.00 O+0 HETATM 47 N UNK 0 2.287 4.344 -3.503 0.00 0.00 N+0 HETATM 48 C UNK 0 0.903 3.987 -3.459 0.00 0.00 C+0 HETATM 49 C UNK 0 0.074 4.905 -4.373 0.00 0.00 C+0 HETATM 50 C UNK 0 0.209 6.354 -3.905 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.355 4.543 -4.449 0.00 0.00 C+0 HETATM 52 C UNK 0 0.613 2.552 -3.709 0.00 0.00 C+0 HETATM 53 O UNK 0 0.232 1.962 -2.600 0.00 0.00 O+0 HETATM 54 N UNK 0 0.689 1.809 -4.880 0.00 0.00 N+0 HETATM 55 C UNK 0 0.017 1.688 -6.110 0.00 0.00 C+0 HETATM 56 C UNK 0 0.374 2.616 -7.230 0.00 0.00 C+0 HETATM 57 C UNK 0 1.775 2.671 -7.668 0.00 0.00 C+0 HETATM 58 C UNK 0 2.416 1.387 -8.126 0.00 0.00 C+0 HETATM 59 N UNK 0 1.744 0.767 -9.233 0.00 0.00 N+0 HETATM 60 C UNK 0 1.734 1.306 -10.544 0.00 0.00 C+0 HETATM 61 N UNK 0 2.871 1.437 -11.138 0.00 0.00 N+0 HETATM 62 N UNK 0 0.558 1.692 -11.230 0.00 0.00 N+0 HETATM 63 C UNK 0 -0.123 0.297 -6.609 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.086 0.168 -7.476 0.00 0.00 O+0 HETATM 65 N UNK 0 0.552 -0.859 -6.340 0.00 0.00 N+0 HETATM 66 C UNK 0 1.041 -1.524 -5.146 0.00 0.00 C+0 HETATM 67 C UNK 0 0.355 -2.874 -4.990 0.00 0.00 C+0 HETATM 68 C UNK 0 0.538 -3.797 -6.122 0.00 0.00 C+0 HETATM 69 N UNK 0 -0.135 -3.642 -7.365 0.00 0.00 N+0 HETATM 70 O UNK 0 1.318 -4.816 -6.082 0.00 0.00 O+0 HETATM 71 C UNK 0 2.502 -1.724 -5.224 0.00 0.00 C+0 HETATM 72 O UNK 0 2.861 -2.910 -5.612 0.00 0.00 O+0 HETATM 73 N UNK 0 3.560 -0.865 -4.960 0.00 0.00 N+0 HETATM 74 C UNK 0 4.146 -0.331 -3.766 0.00 0.00 C+0 HETATM 75 C UNK 0 4.224 1.163 -3.674 0.00 0.00 C+0 HETATM 76 C UNK 0 5.043 1.715 -4.764 0.00 0.00 C+0 HETATM 77 O UNK 0 5.649 0.963 -5.550 0.00 0.00 O+0 HETATM 78 O UNK 0 5.187 3.075 -4.978 0.00 0.00 O+0 HETATM 79 C UNK 0 3.877 -1.040 -2.501 0.00 0.00 C+0 HETATM 80 O UNK 0 4.405 -2.246 -2.585 0.00 0.00 O+0 HETATM 81 N UNK 0 3.220 -0.692 -1.322 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.594 2.828 4.473 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.911 3.688 5.082 0.00 0.00 O+0 HETATM 84 N UNK 0 -4.869 3.056 4.013 0.00 0.00 N+0 HETATM 85 C UNK 0 -5.713 4.214 4.084 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.770 5.388 4.547 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.540 6.643 4.641 0.00 0.00 C+0 HETATM 88 N UNK 0 -4.904 7.856 4.996 0.00 0.00 N+0 HETATM 89 O UNK 0 -6.762 6.644 4.412 0.00 0.00 O+0 HETATM 90 C UNK 0 -6.230 4.549 2.763 0.00 0.00 C+0 HETATM 91 O UNK 0 -5.307 4.450 1.839 0.00 0.00 O+0 HETATM 92 N UNK 0 -7.473 4.938 2.295 0.00 0.00 N+0 HETATM 93 C UNK 0 -7.663 5.203 0.840 0.00 0.00 C+0 HETATM 94 C UNK 0 -6.870 6.367 0.451 0.00 0.00 C+0 HETATM 95 C UNK 0 -7.056 6.776 -0.973 0.00 0.00 C+0 HETATM 96 C UNK 0 -7.888 6.274 -1.925 0.00 0.00 C+0 HETATM 97 N UNK 0 -7.730 6.996 -3.042 0.00 0.00 N+0 HETATM 98 C UNK 0 -6.810 7.974 -2.857 0.00 0.00 C+0 HETATM 99 C UNK 0 -6.329 8.955 -3.691 0.00 0.00 C+0 HETATM 100 C UNK 0 -5.387 9.847 -3.237 0.00 0.00 C+0 HETATM 101 C UNK 0 -4.925 9.755 -1.945 0.00 0.00 C+0 HETATM 102 C UNK 0 -5.430 8.759 -1.141 0.00 0.00 C+0 HETATM 103 C UNK 0 -6.372 7.840 -1.534 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.461 3.909 0.192 0.00 0.00 C+0 HETATM 105 O UNK 0 -8.154 2.945 0.700 0.00 0.00 O+0 HETATM 106 N UNK 0 -6.630 3.574 -0.876 0.00 0.00 N+0 HETATM 107 C UNK 0 -6.614 2.198 -1.405 0.00 0.00 C+0 HETATM 108 C UNK 0 -5.775 2.146 -2.609 0.00 0.00 C+0 HETATM 109 C UNK 0 -6.212 3.029 -3.713 0.00 0.00 C+0 HETATM 110 C UNK 0 -7.109 2.673 -4.719 0.00 0.00 C+0 HETATM 111 N UNK 0 -7.275 3.705 -5.555 0.00 0.00 N+0 HETATM 112 C UNK 0 -6.508 4.715 -5.108 0.00 0.00 C+0 HETATM 113 N UNK 0 -5.874 4.303 -4.005 0.00 0.00 N+0 HETATM 114 C UNK 0 -6.160 1.237 -0.333 0.00 0.00 C+0 HETATM 115 O UNK 0 -5.779 1.769 0.745 0.00 0.00 O+0 HETATM 116 N UNK 0 -6.150 -0.170 -0.476 0.00 0.00 N+0 HETATM 117 C UNK 0 -5.703 -0.933 0.690 0.00 0.00 C+0 HETATM 118 C UNK 0 -6.986 -1.105 1.579 0.00 0.00 C+0 HETATM 119 C UNK 0 -8.017 -1.828 0.783 0.00 0.00 C+0 HETATM 120 C UNK 0 -8.808 -1.065 -0.043 0.00 0.00 C+0 HETATM 121 C UNK 0 -9.790 -1.638 -0.826 0.00 0.00 C+0 HETATM 122 C UNK 0 -9.931 -3.004 -0.740 0.00 0.00 C+0 HETATM 123 C UNK 0 -9.149 -3.781 0.082 0.00 0.00 C+0 HETATM 124 C UNK 0 -8.183 -3.171 0.848 0.00 0.00 C+0 HETATM 125 C UNK 0 -5.119 -2.239 0.439 0.00 0.00 C+0 HETATM 126 O UNK 0 -5.697 -3.012 -0.367 0.00 0.00 O+0 HETATM 127 N UNK 0 -3.941 -2.711 1.041 0.00 0.00 N+0 HETATM 128 C UNK 0 -3.311 -3.980 0.895 0.00 0.00 C+0 HETATM 129 C UNK 0 -2.844 -4.268 -0.537 0.00 0.00 C+0 HETATM 130 C UNK 0 -1.898 -3.258 -1.019 0.00 0.00 C+0 HETATM 131 O UNK 0 -1.660 -2.290 -0.290 0.00 0.00 O+0 HETATM 132 O UNK 0 -1.299 -3.394 -2.241 0.00 0.00 O+0 HETATM 133 C UNK 0 -2.287 -4.283 1.897 0.00 0.00 C+0 HETATM 134 O UNK 0 -2.091 -3.411 2.810 0.00 0.00 O+0 HETATM 135 N UNK 0 -1.537 -5.440 1.899 0.00 0.00 N+0 HETATM 136 C UNK 0 -0.488 -5.823 2.865 0.00 0.00 C+0 HETATM 137 C UNK 0 -1.017 -7.042 3.542 0.00 0.00 C+0 HETATM 138 C UNK 0 -0.250 -7.691 4.580 0.00 0.00 C+0 HETATM 139 C UNK 0 0.511 -8.806 4.379 0.00 0.00 C+0 HETATM 140 C UNK 0 1.234 -9.422 5.387 0.00 0.00 C+0 HETATM 141 C UNK 0 1.189 -8.899 6.641 0.00 0.00 C+0 HETATM 142 O UNK 0 1.898 -9.492 7.680 0.00 0.00 O+0 HETATM 143 C UNK 0 0.422 -7.762 6.890 0.00 0.00 C+0 HETATM 144 C UNK 0 -0.291 -7.159 5.875 0.00 0.00 C+0 HETATM 145 C UNK 0 0.779 -6.032 2.176 0.00 0.00 C+0 HETATM 146 O UNK 0 0.788 -5.678 0.924 0.00 0.00 O+0 HETATM 147 N UNK 0 1.969 -6.553 2.660 0.00 0.00 N+0 HETATM 148 C UNK 0 3.135 -6.689 1.813 0.00 0.00 C+0 HETATM 149 C UNK 0 4.262 -7.439 2.386 0.00 0.00 C+0 HETATM 150 C UNK 0 4.909 -6.969 3.611 0.00 0.00 C+0 HETATM 151 C UNK 0 4.700 -7.455 4.916 0.00 0.00 C+0 HETATM 152 N UNK 0 5.476 -6.805 5.784 0.00 0.00 N+0 HETATM 153 C UNK 0 6.219 -5.881 5.127 0.00 0.00 C+0 HETATM 154 C UNK 0 7.168 -4.970 5.522 0.00 0.00 C+0 HETATM 155 C UNK 0 7.817 -4.119 4.634 0.00 0.00 C+0 HETATM 156 C UNK 0 7.463 -4.229 3.309 0.00 0.00 C+0 HETATM 157 C UNK 0 6.513 -5.143 2.926 0.00 0.00 C+0 HETATM 158 C UNK 0 5.869 -5.984 3.803 0.00 0.00 C+0 HETATM 159 C UNK 0 2.640 -7.560 0.645 0.00 0.00 C+0 HETATM 160 O UNK 0 1.522 -8.085 0.635 0.00 0.00 O+0 HETATM 161 N UNK 0 3.511 -7.751 -0.457 0.00 0.00 N+0 HETATM 162 C UNK 0 3.166 -8.531 -1.623 0.00 0.00 C+0 HETATM 163 C UNK 0 3.051 -7.645 -2.820 0.00 0.00 C+0 HETATM 164 O UNK 0 3.251 -6.416 -2.688 0.00 0.00 O+0 HETATM 165 O UNK 0 2.730 -8.158 -4.057 0.00 0.00 O+0 HETATM 166 C UNK 0 4.145 -9.615 -1.915 0.00 0.00 C+0 HETATM 167 C UNK 0 3.734 -10.364 -3.171 0.00 0.00 C+0 HETATM 168 O UNK 0 5.431 -9.085 -2.139 0.00 0.00 O+0 HETATM 169 H UNK 0 -5.785 0.148 4.636 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.477 -1.214 5.716 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.241 -0.866 4.453 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.796 1.464 6.163 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.223 0.051 7.064 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.229 -0.116 5.527 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.398 2.316 6.183 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.855 1.162 7.522 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.949 2.457 7.044 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.503 0.889 3.579 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.001 2.480 4.181 0.00 0.00 H+0 HETATM 180 H UNK 0 0.881 1.559 2.337 0.00 0.00 H+0 HETATM 181 H UNK 0 1.000 3.040 0.609 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.832 3.016 0.327 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.184 4.135 2.469 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.113 5.015 1.385 0.00 0.00 H+0 HETATM 185 H UNK 0 1.264 5.085 4.880 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.585 0.039 0.306 0.00 0.00 H+0 HETATM 187 H UNK 0 1.096 -0.657 -1.713 0.00 0.00 H+0 HETATM 188 H UNK 0 1.336 -2.772 -0.873 0.00 0.00 H+0 HETATM 189 H UNK 0 0.815 -1.849 0.620 0.00 0.00 H+0 HETATM 190 H UNK 0 2.839 -3.593 0.476 0.00 0.00 H+0 HETATM 191 H UNK 0 3.780 -2.204 0.120 0.00 0.00 H+0 HETATM 192 H UNK 0 4.215 -2.329 3.617 0.00 0.00 H+0 HETATM 193 H UNK 0 3.779 0.475 2.566 0.00 0.00 H+0 HETATM 194 H UNK 0 3.740 0.237 4.877 0.00 0.00 H+0 HETATM 195 H UNK 0 5.049 1.267 4.219 0.00 0.00 H+0 HETATM 196 H UNK 0 6.666 -0.734 4.942 0.00 0.00 H+0 HETATM 197 H UNK 0 6.168 1.372 6.210 0.00 0.00 H+0 HETATM 198 H UNK 0 4.728 0.508 6.854 0.00 0.00 H+0 HETATM 199 H UNK 0 6.333 -0.124 7.295 0.00 0.00 H+0 HETATM 200 H UNK 0 5.460 -2.696 5.451 0.00 0.00 H+0 HETATM 201 H UNK 0 5.278 -1.851 6.978 0.00 0.00 H+0 HETATM 202 H UNK 0 3.935 -1.802 5.847 0.00 0.00 H+0 HETATM 203 H UNK 0 6.350 0.334 0.239 0.00 0.00 H+0 HETATM 204 H UNK 0 4.450 2.309 1.544 0.00 0.00 H+0 HETATM 205 H UNK 0 7.473 2.872 1.394 0.00 0.00 H+0 HETATM 206 H UNK 0 6.653 2.441 2.913 0.00 0.00 H+0 HETATM 207 H UNK 0 4.840 4.095 3.765 0.00 0.00 H+0 HETATM 208 H UNK 0 4.167 6.423 3.907 0.00 0.00 H+0 HETATM 209 H UNK 0 4.277 8.643 3.060 0.00 0.00 H+0 HETATM 210 H UNK 0 6.516 7.328 0.513 0.00 0.00 H+0 HETATM 211 H UNK 0 7.237 5.011 0.278 0.00 0.00 H+0 HETATM 212 H UNK 0 5.399 4.451 -1.395 0.00 0.00 H+0 HETATM 213 H UNK 0 2.969 4.153 -0.455 0.00 0.00 H+0 HETATM 214 H UNK 0 3.007 2.677 -1.442 0.00 0.00 H+0 HETATM 215 H UNK 0 2.683 4.459 -4.491 0.00 0.00 H+0 HETATM 216 H UNK 0 0.530 4.301 -2.431 0.00 0.00 H+0 HETATM 217 H UNK 0 0.617 4.924 -5.367 0.00 0.00 H+0 HETATM 218 H UNK 0 0.065 6.391 -2.830 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.514 6.957 -4.494 0.00 0.00 H+0 HETATM 220 H UNK 0 1.213 6.764 -4.126 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.716 4.246 -5.447 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.545 3.698 -3.773 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.988 5.440 -4.187 0.00 0.00 H+0 HETATM 224 H UNK 0 1.508 1.087 -4.842 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.096 2.014 -5.938 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.201 2.163 -8.124 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.080 3.610 -7.161 0.00 0.00 H+0 HETATM 228 H UNK 0 2.448 3.208 -6.948 0.00 0.00 H+0 HETATM 229 H UNK 0 1.807 3.337 -8.586 0.00 0.00 H+0 HETATM 230 H UNK 0 2.504 0.659 -7.301 0.00 0.00 H+0 HETATM 231 H UNK 0 3.460 1.658 -8.498 0.00 0.00 H+0 HETATM 232 H UNK 0 1.207 -0.148 -9.136 0.00 0.00 H+0 HETATM 233 H UNK 0 3.015 1.814 -12.088 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.396 1.638 -10.796 0.00 0.00 H+0 HETATM 235 H UNK 0 0.589 2.050 -12.207 0.00 0.00 H+0 HETATM 236 H UNK 0 0.824 -1.486 -7.187 0.00 0.00 H+0 HETATM 237 H UNK 0 0.848 -0.994 -4.195 0.00 0.00 H+0 HETATM 238 H UNK 0 0.768 -3.346 -4.097 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.750 -2.679 -4.928 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.114 -3.315 -7.356 0.00 0.00 H+0 HETATM 241 H UNK 0 0.328 -3.851 -8.258 0.00 0.00 H+0 HETATM 242 H UNK 0 4.065 -0.541 -5.891 0.00 0.00 H+0 HETATM 243 H UNK 0 5.300 -0.572 -3.962 0.00 0.00 H+0 HETATM 244 H UNK 0 4.839 1.325 -2.711 0.00 0.00 H+0 HETATM 245 H UNK 0 3.258 1.638 -3.571 0.00 0.00 H+0 HETATM 246 H UNK 0 5.285 3.503 -5.853 0.00 0.00 H+0 HETATM 247 H UNK 0 3.846 -0.364 -0.502 0.00 0.00 H+0 HETATM 248 H UNK 0 -5.342 2.217 3.506 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.424 4.191 4.886 0.00 0.00 H+0 HETATM 250 H UNK 0 -3.877 5.438 3.955 0.00 0.00 H+0 HETATM 251 H UNK 0 -4.494 5.130 5.609 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.164 7.918 5.736 0.00 0.00 H+0 HETATM 253 H UNK 0 -5.143 8.773 4.525 0.00 0.00 H+0 HETATM 254 H UNK 0 -8.313 5.057 2.896 0.00 0.00 H+0 HETATM 255 H UNK 0 -8.755 5.524 0.755 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.826 6.279 0.720 0.00 0.00 H+0 HETATM 257 H UNK 0 -7.248 7.253 1.041 0.00 0.00 H+0 HETATM 258 H UNK 0 -8.565 5.424 -1.761 0.00 0.00 H+0 HETATM 259 H UNK 0 -8.251 6.825 -3.947 0.00 0.00 H+0 HETATM 260 H UNK 0 -6.663 9.055 -4.708 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.992 10.640 -3.879 0.00 0.00 H+0 HETATM 262 H UNK 0 -4.181 10.462 -1.619 0.00 0.00 H+0 HETATM 263 H UNK 0 -5.061 8.684 -0.114 0.00 0.00 H+0 HETATM 264 H UNK 0 -6.000 4.269 -1.308 0.00 0.00 H+0 HETATM 265 H UNK 0 -7.685 1.918 -1.593 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.694 2.318 -2.396 0.00 0.00 H+0 HETATM 267 H UNK 0 -5.800 1.091 -3.019 0.00 0.00 H+0 HETATM 268 H UNK 0 -7.609 1.722 -4.836 0.00 0.00 H+0 HETATM 269 H UNK 0 -6.380 5.723 -5.522 0.00 0.00 H+0 HETATM 270 H UNK 0 -5.210 4.900 -3.462 0.00 0.00 H+0 HETATM 271 H UNK 0 -6.443 -0.615 -1.349 0.00 0.00 H+0 HETATM 272 H UNK 0 -5.053 -0.297 1.294 0.00 0.00 H+0 HETATM 273 H UNK 0 -6.700 -1.700 2.427 0.00 0.00 H+0 HETATM 274 H UNK 0 -7.349 -0.123 1.884 0.00 0.00 H+0 HETATM 275 H UNK 0 -8.710 0.020 -0.138 0.00 0.00 H+0 HETATM 276 H UNK 0 -10.414 -1.030 -1.479 0.00 0.00 H+0 HETATM 277 H UNK 0 -10.685 -3.489 -1.348 0.00 0.00 H+0 HETATM 278 H UNK 0 -9.286 -4.872 0.129 0.00 0.00 H+0 HETATM 279 H UNK 0 -7.551 -3.789 1.508 0.00 0.00 H+0 HETATM 280 H UNK 0 -3.454 -2.028 1.700 0.00 0.00 H+0 HETATM 281 H UNK 0 -4.151 -4.753 0.998 0.00 0.00 H+0 HETATM 282 H UNK 0 -2.324 -5.233 -0.523 0.00 0.00 H+0 HETATM 283 H UNK 0 -3.734 -4.398 -1.192 0.00 0.00 H+0 HETATM 284 H UNK 0 -1.739 -3.788 -3.065 0.00 0.00 H+0 HETATM 285 H UNK 0 -1.691 -6.166 1.142 0.00 0.00 H+0 HETATM 286 H UNK 0 -0.382 -5.025 3.633 0.00 0.00 H+0 HETATM 287 H UNK 0 -1.193 -7.787 2.691 0.00 0.00 H+0 HETATM 288 H UNK 0 -2.090 -6.867 3.890 0.00 0.00 H+0 HETATM 289 H UNK 0 0.580 -9.258 3.395 0.00 0.00 H+0 HETATM 290 H UNK 0 1.821 -10.309 5.150 0.00 0.00 H+0 HETATM 291 H UNK 0 2.846 -9.227 7.895 0.00 0.00 H+0 HETATM 292 H UNK 0 0.388 -7.347 7.900 0.00 0.00 H+0 HETATM 293 H UNK 0 -0.883 -6.282 6.037 0.00 0.00 H+0 HETATM 294 H UNK 0 2.097 -6.830 3.649 0.00 0.00 H+0 HETATM 295 H UNK 0 3.403 -5.724 1.391 0.00 0.00 H+0 HETATM 296 H UNK 0 3.957 -8.514 2.579 0.00 0.00 H+0 HETATM 297 H UNK 0 5.112 -7.512 1.621 0.00 0.00 H+0 HETATM 298 H UNK 0 4.012 -8.234 5.159 0.00 0.00 H+0 HETATM 299 H UNK 0 5.567 -6.920 6.832 0.00 0.00 H+0 HETATM 300 H UNK 0 7.453 -4.881 6.552 0.00 0.00 H+0 HETATM 301 H UNK 0 8.556 -3.412 4.972 0.00 0.00 H+0 HETATM 302 H UNK 0 7.942 -3.596 2.582 0.00 0.00 H+0 HETATM 303 H UNK 0 6.256 -5.213 1.884 0.00 0.00 H+0 HETATM 304 H UNK 0 4.449 -7.298 -0.426 0.00 0.00 H+0 HETATM 305 H UNK 0 2.173 -8.980 -1.428 0.00 0.00 H+0 HETATM 306 H UNK 0 3.030 -7.770 -4.939 0.00 0.00 H+0 HETATM 307 H UNK 0 4.175 -10.319 -1.074 0.00 0.00 H+0 HETATM 308 H UNK 0 2.652 -10.364 -3.344 0.00 0.00 H+0 HETATM 309 H UNK 0 4.220 -9.942 -4.082 0.00 0.00 H+0 HETATM 310 H UNK 0 4.025 -11.448 -3.096 0.00 0.00 H+0 HETATM 311 H UNK 0 5.929 -9.622 -2.824 0.00 0.00 H+0 CONECT 1 2 169 170 171 CONECT 2 1 3 172 173 CONECT 3 2 4 5 174 CONECT 4 3 175 176 177 CONECT 5 3 6 82 178 CONECT 6 5 7 179 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 180 CONECT 10 9 11 181 182 CONECT 11 10 12 183 184 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 185 CONECT 15 9 16 186 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 81 187 CONECT 19 18 20 188 189 CONECT 20 19 21 190 191 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 192 CONECT 24 23 25 29 193 CONECT 25 24 26 194 195 CONECT 26 25 27 28 196 CONECT 27 26 197 198 199 CONECT 28 26 200 201 202 CONECT 29 24 30 31 CONECT 30 29 CONECT 31 29 32 203 CONECT 32 31 33 41 204 CONECT 33 32 34 205 206 CONECT 34 33 35 40 CONECT 35 34 36 207 CONECT 36 35 37 208 CONECT 37 36 38 39 CONECT 38 37 209 CONECT 39 37 40 210 CONECT 40 39 34 211 CONECT 41 32 42 43 CONECT 42 41 CONECT 43 41 44 212 CONECT 44 43 45 213 214 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 215 CONECT 48 47 49 52 216 CONECT 49 48 50 51 217 CONECT 50 49 218 219 220 CONECT 51 49 221 222 223 CONECT 52 48 53 54 CONECT 53 52 CONECT 54 52 55 224 CONECT 55 54 56 63 225 CONECT 56 55 57 226 227 CONECT 57 56 58 228 229 CONECT 58 57 59 230 231 CONECT 59 58 60 232 CONECT 60 59 61 62 CONECT 61 60 233 CONECT 62 60 234 235 CONECT 63 55 64 65 CONECT 64 63 CONECT 65 63 66 236 CONECT 66 65 67 71 237 CONECT 67 66 68 238 239 CONECT 68 67 69 70 CONECT 69 68 240 241 CONECT 70 68 CONECT 71 66 72 73 CONECT 72 71 CONECT 73 71 74 242 CONECT 74 73 75 79 243 CONECT 75 74 76 244 245 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 246 CONECT 79 74 80 81 CONECT 80 79 CONECT 81 79 18 247 CONECT 82 5 83 84 CONECT 83 82 CONECT 84 82 85 248 CONECT 85 84 86 90 249 CONECT 86 85 87 250 251 CONECT 87 86 88 89 CONECT 88 87 252 253 CONECT 89 87 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 254 CONECT 93 92 94 104 255 CONECT 94 93 95 256 257 CONECT 95 94 96 103 CONECT 96 95 97 258 CONECT 97 96 98 259 CONECT 98 97 99 103 CONECT 99 98 100 260 CONECT 100 99 101 261 CONECT 101 100 102 262 CONECT 102 101 103 263 CONECT 103 102 95 98 CONECT 104 93 105 106 CONECT 105 104 CONECT 106 104 107 264 CONECT 107 106 108 114 265 CONECT 108 107 109 266 267 CONECT 109 108 110 113 CONECT 110 109 111 268 CONECT 111 110 112 CONECT 112 111 113 269 CONECT 113 112 109 270 CONECT 114 107 115 116 CONECT 115 114 CONECT 116 114 117 271 CONECT 117 116 118 125 272 CONECT 118 117 119 273 274 CONECT 119 118 120 124 CONECT 120 119 121 275 CONECT 121 120 122 276 CONECT 122 121 123 277 CONECT 123 122 124 278 CONECT 124 123 119 279 CONECT 125 117 126 127 CONECT 126 125 CONECT 127 125 128 280 CONECT 128 127 129 133 281 CONECT 129 128 130 282 283 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 284 CONECT 133 128 134 135 CONECT 134 133 CONECT 135 133 136 285 CONECT 136 135 137 145 286 CONECT 137 136 138 287 288 CONECT 138 137 139 144 CONECT 139 138 140 289 CONECT 140 139 141 290 CONECT 141 140 142 143 CONECT 142 141 291 CONECT 143 141 144 292 CONECT 144 143 138 293 CONECT 145 136 146 147 CONECT 146 145 CONECT 147 145 148 294 CONECT 148 147 149 159 295 CONECT 149 148 150 296 297 CONECT 150 149 151 158 CONECT 151 150 152 298 CONECT 152 151 153 299 CONECT 153 152 154 158 CONECT 154 153 155 300 CONECT 155 154 156 301 CONECT 156 155 157 302 CONECT 157 156 158 303 CONECT 158 157 150 153 CONECT 159 148 160 161 CONECT 160 159 CONECT 161 159 162 304 CONECT 162 161 163 166 305 CONECT 163 162 164 165 CONECT 164 163 CONECT 165 163 306 CONECT 166 162 167 168 307 CONECT 167 166 308 309 310 CONECT 168 166 311 CONECT 169 1 CONECT 170 1 CONECT 171 1 CONECT 172 2 CONECT 173 2 CONECT 174 3 CONECT 175 4 CONECT 176 4 CONECT 177 4 CONECT 178 5 CONECT 179 6 CONECT 180 9 CONECT 181 10 CONECT 182 10 CONECT 183 11 CONECT 184 11 CONECT 185 14 CONECT 186 15 CONECT 187 18 CONECT 188 19 CONECT 189 19 CONECT 190 20 CONECT 191 20 CONECT 192 23 CONECT 193 24 CONECT 194 25 CONECT 195 25 CONECT 196 26 CONECT 197 27 CONECT 198 27 CONECT 199 27 CONECT 200 28 CONECT 201 28 CONECT 202 28 CONECT 203 31 CONECT 204 32 CONECT 205 33 CONECT 206 33 CONECT 207 35 CONECT 208 36 CONECT 209 38 CONECT 210 39 CONECT 211 40 CONECT 212 43 CONECT 213 44 CONECT 214 44 CONECT 215 47 CONECT 216 48 CONECT 217 49 CONECT 218 50 CONECT 219 50 CONECT 220 50 CONECT 221 51 CONECT 222 51 CONECT 223 51 CONECT 224 54 CONECT 225 55 CONECT 226 56 CONECT 227 56 CONECT 228 57 CONECT 229 57 CONECT 230 58 CONECT 231 58 CONECT 232 59 CONECT 233 61 CONECT 234 62 CONECT 235 62 CONECT 236 65 CONECT 237 66 CONECT 238 67 CONECT 239 67 CONECT 240 69 CONECT 241 69 CONECT 242 73 CONECT 243 74 CONECT 244 75 CONECT 245 75 CONECT 246 78 CONECT 247 81 CONECT 248 84 CONECT 249 85 CONECT 250 86 CONECT 251 86 CONECT 252 88 CONECT 253 88 CONECT 254 92 CONECT 255 93 CONECT 256 94 CONECT 257 94 CONECT 258 96 CONECT 259 97 CONECT 260 99 CONECT 261 100 CONECT 262 101 CONECT 263 102 CONECT 264 106 CONECT 265 107 CONECT 266 108 CONECT 267 108 CONECT 268 110 CONECT 269 112 CONECT 270 113 CONECT 271 116 CONECT 272 117 CONECT 273 118 CONECT 274 118 CONECT 275 120 CONECT 276 121 CONECT 277 122 CONECT 278 123 CONECT 279 124 CONECT 280 127 CONECT 281 128 CONECT 282 129 CONECT 283 129 CONECT 284 132 CONECT 285 135 CONECT 286 136 CONECT 287 137 CONECT 288 137 CONECT 289 139 CONECT 290 140 CONECT 291 142 CONECT 292 143 CONECT 293 144 CONECT 294 147 CONECT 295 148 CONECT 296 149 CONECT 297 149 CONECT 298 151 CONECT 299 152 CONECT 300 154 CONECT 301 155 CONECT 302 156 CONECT 303 157 CONECT 304 161 CONECT 305 162 CONECT 306 165 CONECT 307 166 CONECT 308 167 CONECT 309 167 CONECT 310 167 CONECT 311 168 MASTER 0 0 0 0 0 0 0 0 311 0 638 0 END SMILES for NP0020626 (Leepeptin)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0020626 (Leepeptin)InChI=1S/C110H143N27O31/c1-8-55(6)91(136-96(154)71(33-35-87(145)146)122-95(153)70-32-34-85(143)121-72(37-53(2)3)97(155)125-73(39-58-24-28-63(139)29-25-58)93(151)119-51-86(144)135-90(54(4)5)107(165)124-69(23-16-36-116-110(113)114)94(152)131-79(44-83(111)141)102(160)133-81(46-88(147)148)104(162)123-70)108(166)134-80(45-84(112)142)103(161)128-76(41-60-48-117-67-21-14-12-19-65(60)67)100(158)130-78(43-62-50-115-52-120-62)101(159)126-74(38-57-17-10-9-11-18-57)99(157)132-82(47-89(149)150)105(163)127-75(40-59-26-30-64(140)31-27-59)98(156)129-77(106(164)137-92(56(7)138)109(167)168)42-61-49-118-68-22-15-13-20-66(61)68/h9-15,17-22,24-31,48-50,52-56,69-82,90-92,117-118,138-140H,8,16,23,32-47,51H2,1-7H3,(H2,111,141)(H2,112,142)(H,115,120)(H,119,151)(H,121,143)(H,122,153)(H,123,162)(H,124,165)(H,125,155)(H,126,159)(H,127,163)(H,128,161)(H,129,156)(H,130,158)(H,131,152)(H,132,157)(H,133,160)(H,134,166)(H,135,144)(H,136,154)(H,137,164)(H,145,146)(H,147,148)(H,149,150)(H,167,168)(H4,113,114,116)/t55-,56+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,90-,91-,92+/m0/s1 3D Structure for NP0020626 (Leepeptin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C110H143N27O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2339.5120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2338.04433 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(2S,5S,11S,14S,17S,23S)-14-(3-carbamimidamidopropyl)-17-(carbamoylmethyl)-20-(carboxymethyl)-5-[(4-hydroxyphenyl)methyl]-2-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-11-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(2S,5S,11S,14S,17S,23S)-14-(3-carbamimidamidopropyl)-17-(carbamoylmethyl)-20-(carboxymethyl)-5-[(4-hydroxyphenyl)methyl]-11-isopropyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NC([C@@H](C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C110H143N27O31/c1-8-55(6)91(136-96(154)71(33-35-87(145)146)122-95(153)70-32-34-85(143)121-72(37-53(2)3)97(155)125-73(39-58-24-28-63(139)29-25-58)93(151)119-51-86(144)135-90(54(4)5)107(165)124-69(23-16-36-116-110(113)114)94(152)131-79(44-83(111)141)102(160)133-81(46-88(147)148)104(162)123-70)108(166)134-80(45-84(112)142)103(161)128-76(41-60-48-117-67-21-14-12-19-65(60)67)100(158)130-78(43-62-50-115-52-120-62)101(159)126-74(38-57-17-10-9-11-18-57)99(157)132-82(47-89(149)150)105(163)127-75(40-59-26-30-64(140)31-27-59)98(156)129-77(106(164)137-92(56(7)138)109(167)168)42-61-49-118-68-22-15-13-20-66(61)68/h9-15,17-22,24-31,48-50,52-56,69-82,90-92,117-118,138-140H,8,16,23,32-47,51H2,1-7H3,(H2,111,141)(H2,112,142)(H,115,120)(H,119,151)(H,121,143)(H,122,153)(H,123,162)(H,124,165)(H,125,155)(H,126,159)(H,127,163)(H,128,161)(H,129,156)(H,130,158)(H,131,152)(H,132,157)(H,133,160)(H,134,166)(H,135,144)(H,136,154)(H,137,164)(H,145,146)(H,147,148)(H,149,150)(H,167,168)(H4,113,114,116)/t55-,56+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,90-,91?,92?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UDBDQVQDKZANRU-GYZZVETDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027201 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683593 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
