Showing NP-Card for Paenialvin A (NP0018071)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:40:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:27:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018071 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Paenialvin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Paenialvin A is found in Paenibacillus alvei and Paenibacillus alvei DSM 29. It was first documented in 2018 (PMID: 29760411). Based on a literature review very few articles have been published on Paenialvin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018071 (Paenialvin A)
Mrv1652307042107393D
299299 0 0 0 0 999 V2000
-3.0525 -7.5461 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -6.1956 0.8609 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7729 -5.6599 2.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7606 -6.5934 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 -4.2338 1.8981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2716 -4.1044 0.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -4.0413 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 -4.1301 -1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -3.8602 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2081 -4.1399 -0.6619 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4593 -5.5041 -0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3644 -6.5659 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 -5.5090 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -4.4912 -2.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -3.8363 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 -2.7068 -3.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 -4.3841 -5.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4588 -4.4481 -5.6711 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3991 -5.0216 -7.0327 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1697 -4.3915 -8.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -6.5151 -6.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -3.4877 -5.7140 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -2.2422 -6.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2281 -1.7947 -6.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 -1.3933 -6.9787 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9483 -2.1360 -8.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -0.1739 -7.4620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 1.0918 -7.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 1.1684 -6.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 2.3791 -7.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5681 2.3691 -9.1042 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9540 3.6159 -9.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6687 4.8955 -9.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 3.4697 -11.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 3.5028 -7.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 4.5404 -6.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 4.4383 -6.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 5.7214 -5.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9166 5.7167 -6.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 5.9240 -4.3614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9767 4.9191 -3.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -3.6885 3.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 -3.2236 3.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5464 -3.6170 4.4235 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 -3.0717 5.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6794 -4.1129 6.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0186 -3.4120 7.8109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3139 -4.3484 8.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9859 -3.6885 10.0388 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 -2.6858 10.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -2.4569 10.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -1.9436 11.8086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -1.8610 6.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -1.8564 6.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7630 -0.7759 6.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 0.5039 7.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8425 1.4275 6.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3411 1.6487 4.8971 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0058 2.1880 4.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3239 2.6808 4.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 1.1092 7.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 0.2869 8.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 2.4396 7.6996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7837 2.8161 8.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0304 4.1775 8.7775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0959 5.2861 7.7984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4221 6.5848 8.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 5.6428 7.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 2.0698 7.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 1.0451 7.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 2.3184 7.8405 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 1.3274 7.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0746 1.3822 5.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 2.4540 5.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 0.1880 4.9556 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 -0.1420 3.5930 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3969 -1.5925 3.3969 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4316 -2.5263 4.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9265 -3.9225 3.7946 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8329 -4.9934 4.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2339 -6.3133 4.1312 N 0 0 1 0 0 0 0 0 0 0 0 0
3.5978 0.6323 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 1.5254 3.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 0.3575 1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 1.0490 0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6185 1.1987 -0.6089 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9187 1.9860 -0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4751 2.1887 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 3.3308 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 0.3577 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -0.6893 1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 0.8198 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 0.1246 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2368 -0.2937 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 -1.4985 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 0.3295 -2.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 0.7612 -3.2407 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8097 2.2359 -3.3404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0427 3.0366 -4.3164 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5397 4.5061 -4.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 2.7534 -5.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 0.1040 -4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 -0.1266 -5.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -0.2718 -4.8568 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2425 -1.2191 -4.2485 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0241 -2.5844 -4.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8645 -3.5311 -4.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6598 -0.8475 -4.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -1.4363 -5.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4892 0.0224 -3.7805 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2661 1.2435 -3.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3269 2.3007 -3.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5262 2.7949 -4.6618 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9602 1.7749 -5.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1499 2.4087 -7.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1633 3.4304 -6.9282 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.2291 1.0382 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5875 -0.1477 -1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8556 2.0018 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7299 2.8928 -0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0469 4.3054 -1.0723 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0680 5.0329 -0.3046 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2222 6.4330 -0.9352 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2701 7.1591 -0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8091 7.2451 1.2351 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.9936 2.8786 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 3.5762 1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 2.1388 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 0.8667 1.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7448 -0.0705 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 1.3711 7.7150 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5290 1.0801 9.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1726 2.7368 7.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -7.5535 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -7.6360 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -8.3948 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 -5.4996 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 -6.4379 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -5.5221 2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 -6.1275 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -7.1044 3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 -7.4282 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -3.7116 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7257 -4.0224 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 -2.7326 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 -3.4161 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -3.9124 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -5.8735 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -7.4072 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -6.2513 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -7.0050 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -6.1362 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 -4.4491 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 -5.8313 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -5.3798 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 -5.3907 -5.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 -3.5135 -5.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -5.1714 -5.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 -4.9973 -7.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 -4.4674 -8.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -4.9944 -9.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -3.3840 -8.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -6.8850 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 -7.0662 -7.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 -6.5862 -6.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -3.7752 -5.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 -1.1728 -6.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -2.2804 -8.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 -1.4321 -8.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4502 -3.0602 -7.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -0.2645 -8.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 2.4276 -7.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 1.5284 -9.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 2.2426 -9.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 3.7722 -9.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 5.6582 -8.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 4.7566 -9.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 5.4429 -10.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 2.7408 -11.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 4.4741 -11.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 3.0522 -11.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 3.5734 -7.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 6.6452 -6.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 5.5494 -5.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 6.8797 -4.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 6.0178 -4.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 4.6995 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 -3.9493 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -2.7696 5.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0491 -4.8471 6.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 -4.5688 7.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -2.5670 8.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -2.9472 7.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 -5.2261 8.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -4.6885 9.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 -3.9333 10.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3935 -1.7396 11.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 -1.7745 11.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6120 -1.5767 12.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 -0.9212 6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 0.2416 7.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 1.0987 6.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 2.4501 6.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4468 0.6705 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 3.2351 4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 1.5725 5.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 2.1362 3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8379 3.0851 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 2.1571 4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 3.4752 5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 3.1500 7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 2.2002 9.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 4.4762 9.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 4.2006 9.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 5.2193 7.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 7.3522 7.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 6.3694 9.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 6.9928 9.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 5.1231 6.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 5.4013 7.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 6.7407 6.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7039 3.1067 8.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 0.2982 7.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -0.6609 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 0.1296 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 -1.8641 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 -1.8236 3.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3978 -2.4640 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6432 -2.2929 5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -4.0992 4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 -4.1746 2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8378 -5.0175 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -4.9064 5.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 -7.0008 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 -6.6645 4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6682 -0.4219 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 2.0284 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 1.7978 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 0.2122 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 1.4358 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 1.2763 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 2.3467 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1812 3.0324 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 3.2660 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 4.0716 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 3.6125 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 1.7073 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 -0.8009 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 0.5863 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 0.5095 -3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 2.3232 -3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 2.6615 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 2.9819 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 4.4392 -4.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 4.7387 -3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 5.1818 -4.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 3.7050 -6.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 2.2802 -6.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 2.1657 -5.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7183 0.1970 -5.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -1.4998 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 -2.8500 -4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 -2.4175 -6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 -3.8130 -3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 -0.2855 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 1.7393 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2603 3.1034 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 1.7727 -2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 3.2672 -5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3157 3.6049 -4.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1080 1.0773 -5.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8248 1.1935 -5.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5097 1.5799 -7.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1810 2.7573 -7.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6567 4.3356 -6.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7795 3.4156 -7.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4945 2.1123 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 2.5480 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2856 4.3653 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 4.9073 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 5.1196 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0680 4.5473 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5645 6.3538 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2508 6.9566 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 6.6184 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 8.1582 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 7.2303 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 6.5082 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 0.8780 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 0.3300 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -0.1609 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 -1.0391 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1877 0.5814 7.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 1.9366 9.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0276 0.1363 9.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6133 0.9306 9.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 3.3953 8.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8939 3.1854 6.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2667 2.5702 7.6292 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
11 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
5 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 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
50 51 2 0 0 0 0
50 52 1 0 0 0 0
45 53 1 0 0 0 0
53 54 2 0 0 0 0
53 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
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
64 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
76 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 1 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 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
97102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
105108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
111117 1 0 0 0 0
117118 2 0 0 0 0
117119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
120126 1 0 0 0 0
126127 2 0 0 0 0
126128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
72131 1 0 0 0 0
131132 1 0 0 0 0
131133 1 0 0 0 0
129 93 1 0 0 0 0
1134 1 0 0 0 0
1135 1 0 0 0 0
1136 1 0 0 0 0
2137 1 0 0 0 0
2138 1 0 0 0 0
3139 1 1 0 0 0
4140 1 0 0 0 0
4141 1 0 0 0 0
4142 1 0 0 0 0
5143 1 6 0 0 0
6144 1 0 0 0 0
9145 1 6 0 0 0
10146 1 0 0 0 0
10147 1 0 0 0 0
11148 1 1 0 0 0
12149 1 0 0 0 0
12150 1 0 0 0 0
12151 1 0 0 0 0
13152 1 0 0 0 0
13153 1 0 0 0 0
13154 1 0 0 0 0
14155 1 0 0 0 0
17156 1 1 0 0 0
18157 1 0 0 0 0
18158 1 0 0 0 0
19159 1 6 0 0 0
20160 1 0 0 0 0
20161 1 0 0 0 0
20162 1 0 0 0 0
21163 1 0 0 0 0
21164 1 0 0 0 0
21165 1 0 0 0 0
22166 1 0 0 0 0
25167 1 1 0 0 0
26168 1 0 0 0 0
26169 1 0 0 0 0
26170 1 0 0 0 0
27171 1 0 0 0 0
30172 1 1 0 0 0
31173 1 0 0 0 0
31174 1 0 0 0 0
32175 1 1 0 0 0
33176 1 0 0 0 0
33177 1 0 0 0 0
33178 1 0 0 0 0
34179 1 0 0 0 0
34180 1 0 0 0 0
34181 1 0 0 0 0
35182 1 0 0 0 0
38183 1 6 0 0 0
39184 1 0 0 0 0
40185 1 0 0 0 0
40186 1 0 0 0 0
41187 1 0 0 0 0
44188 1 0 0 0 0
45189 1 6 0 0 0
46190 1 0 0 0 0
46191 1 0 0 0 0
47192 1 0 0 0 0
47193 1 0 0 0 0
48194 1 0 0 0 0
48195 1 0 0 0 0
49196 1 0 0 0 0
51197 1 0 0 0 0
52198 1 0 0 0 0
52199 1 0 0 0 0
55200 1 0 0 0 0
56201 1 1 0 0 0
57202 1 0 0 0 0
57203 1 0 0 0 0
58204 1 6 0 0 0
59205 1 0 0 0 0
59206 1 0 0 0 0
59207 1 0 0 0 0
60208 1 0 0 0 0
60209 1 0 0 0 0
60210 1 0 0 0 0
63211 1 0 0 0 0
64212 1 1 0 0 0
65213 1 0 0 0 0
65214 1 0 0 0 0
66215 1 6 0 0 0
67216 1 0 0 0 0
67217 1 0 0 0 0
67218 1 0 0 0 0
68219 1 0 0 0 0
68220 1 0 0 0 0
68221 1 0 0 0 0
71222 1 0 0 0 0
72223 1 1 0 0 0
75224 1 0 0 0 0
76225 1 6 0 0 0
77226 1 0 0 0 0
77227 1 0 0 0 0
78228 1 0 0 0 0
78229 1 0 0 0 0
79230 1 0 0 0 0
79231 1 0 0 0 0
80232 1 0 0 0 0
80233 1 0 0 0 0
81234 1 0 0 0 0
81235 1 0 0 0 0
84236 1 0 0 0 0
85237 1 1 0 0 0
86238 1 0 0 0 0
86239 1 0 0 0 0
87240 1 1 0 0 0
88241 1 0 0 0 0
88242 1 0 0 0 0
88243 1 0 0 0 0
89244 1 0 0 0 0
89245 1 0 0 0 0
89246 1 0 0 0 0
92247 1 0 0 0 0
93248 1 1 0 0 0
96249 1 0 0 0 0
97250 1 1 0 0 0
98251 1 0 0 0 0
98252 1 0 0 0 0
99253 1 6 0 0 0
100254 1 0 0 0 0
100255 1 0 0 0 0
100256 1 0 0 0 0
101257 1 0 0 0 0
101258 1 0 0 0 0
101259 1 0 0 0 0
104260 1 0 0 0 0
105261 1 1 0 0 0
106262 1 0 0 0 0
106263 1 0 0 0 0
107264 1 0 0 0 0
110265 1 0 0 0 0
111266 1 6 0 0 0
112267 1 0 0 0 0
112268 1 0 0 0 0
113269 1 0 0 0 0
113270 1 0 0 0 0
114271 1 0 0 0 0
114272 1 0 0 0 0
115273 1 0 0 0 0
115274 1 0 0 0 0
116275 1 0 0 0 0
116276 1 0 0 0 0
119277 1 0 0 0 0
120278 1 6 0 0 0
121279 1 0 0 0 0
121280 1 0 0 0 0
122281 1 0 0 0 0
122282 1 0 0 0 0
123283 1 0 0 0 0
123284 1 0 0 0 0
124285 1 0 0 0 0
124286 1 0 0 0 0
125287 1 0 0 0 0
125288 1 0 0 0 0
129289 1 1 0 0 0
130290 1 0 0 0 0
130291 1 0 0 0 0
130292 1 0 0 0 0
131293 1 6 0 0 0
132294 1 0 0 0 0
132295 1 0 0 0 0
132296 1 0 0 0 0
133297 1 0 0 0 0
133298 1 0 0 0 0
133299 1 0 0 0 0
M END
3D MOL for NP0018071 (Paenialvin A)
RDKit 3D
299299 0 0 0 0 0 0 0 0999 V2000
-3.0525 -7.5461 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -6.1956 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -5.6599 2.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7606 -6.5934 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 -4.2338 1.8981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2716 -4.1044 0.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -4.0413 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 -4.1301 -1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -3.8602 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2081 -4.1399 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 -5.5041 -0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3644 -6.5659 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 -5.5090 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -4.4912 -2.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -3.8363 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 -2.7068 -3.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 -4.3841 -5.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4588 -4.4481 -5.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -5.0216 -7.0327 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1697 -4.3915 -8.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -6.5151 -6.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -3.4877 -5.7140 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -2.2422 -6.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2281 -1.7947 -6.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 -1.3933 -6.9787 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9483 -2.1360 -8.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -0.1739 -7.4620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 1.0918 -7.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 1.1684 -6.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 2.3791 -7.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5681 2.3691 -9.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 3.6159 -9.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6687 4.8955 -9.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 3.4697 -11.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 3.5028 -7.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 4.5404 -6.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 4.4383 -6.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 5.7214 -5.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9166 5.7167 -6.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 5.9240 -4.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9767 4.9191 -3.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -3.6885 3.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 -3.2236 3.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5464 -3.6170 4.4235 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 -3.0717 5.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6794 -4.1129 6.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -3.4120 7.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -4.3484 8.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 -3.6885 10.0388 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 -2.6858 10.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -2.4569 10.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -1.9436 11.8086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -1.8610 6.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -1.8564 6.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7630 -0.7759 6.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 0.5039 7.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8425 1.4275 6.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 1.6487 4.8971 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0058 2.1880 4.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3239 2.6808 4.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 1.1092 7.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 0.2869 8.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 2.4396 7.6996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7837 2.8161 8.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0304 4.1775 8.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 5.2861 7.7984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4221 6.5848 8.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 5.6428 7.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 2.0698 7.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 1.0451 7.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 2.3184 7.8405 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 1.3274 7.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0746 1.3822 5.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 2.4540 5.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 0.1880 4.9556 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 -0.1420 3.5930 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3969 -1.5925 3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4316 -2.5263 4.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9265 -3.9225 3.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8329 -4.9934 4.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 -6.3133 4.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 0.6323 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 1.5254 3.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 0.3575 1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 1.0490 0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6185 1.1987 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9187 1.9860 -0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4751 2.1887 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 3.3308 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 0.3577 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -0.6893 1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 0.8198 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 0.1246 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2368 -0.2937 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 -1.4985 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 0.3295 -2.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 0.7612 -3.2407 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8097 2.2359 -3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 3.0366 -4.3164 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5397 4.5061 -4.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 2.7534 -5.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 0.1040 -4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 -0.1266 -5.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -0.2718 -4.8568 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2425 -1.2191 -4.2485 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0241 -2.5844 -4.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -3.5311 -4.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6598 -0.8475 -4.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -1.4363 -5.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4892 0.0224 -3.7805 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2661 1.2435 -3.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3269 2.3007 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5262 2.7949 -4.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9602 1.7749 -5.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1499 2.4087 -7.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1633 3.4304 -6.9282 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2291 1.0382 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5875 -0.1477 -1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8556 2.0018 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7299 2.8928 -0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0469 4.3054 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0680 5.0329 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2222 6.4330 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2701 7.1591 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8091 7.2451 1.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 2.8786 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 3.5762 1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 2.1388 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 0.8667 1.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7448 -0.0705 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 1.3711 7.7150 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5290 1.0801 9.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1726 2.7368 7.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -7.5535 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -7.6360 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -8.3948 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 -5.4996 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 -6.4379 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -5.5221 2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 -6.1275 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -7.1044 3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 -7.4282 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -3.7116 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7257 -4.0224 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 -2.7326 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 -3.4161 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -3.9124 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -5.8735 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -7.4072 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -6.2513 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -7.0050 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -6.1362 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 -4.4491 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 -5.8313 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -5.3798 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 -5.3907 -5.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 -3.5135 -5.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -5.1714 -5.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 -4.9973 -7.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 -4.4674 -8.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -4.9944 -9.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -3.3840 -8.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -6.8850 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 -7.0662 -7.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 -6.5862 -6.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -3.7752 -5.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 -1.1728 -6.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -2.2804 -8.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 -1.4321 -8.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4502 -3.0602 -7.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -0.2645 -8.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 2.4276 -7.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 1.5284 -9.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 2.2426 -9.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 3.7722 -9.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 5.6582 -8.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 4.7566 -9.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 5.4429 -10.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 2.7408 -11.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 4.4741 -11.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 3.0522 -11.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 3.5734 -7.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 6.6452 -6.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 5.5494 -5.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 6.8797 -4.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 6.0178 -4.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 4.6995 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 -3.9493 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -2.7696 5.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0491 -4.8471 6.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 -4.5688 7.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -2.5670 8.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -2.9472 7.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 -5.2261 8.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -4.6885 9.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 -3.9333 10.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3935 -1.7396 11.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 -1.7745 11.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6120 -1.5767 12.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 -0.9212 6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 0.2416 7.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 1.0987 6.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 2.4501 6.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4468 0.6705 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 3.2351 4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 1.5725 5.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 2.1362 3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8379 3.0851 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 2.1571 4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 3.4752 5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 3.1500 7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 2.2002 9.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 4.4762 9.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 4.2006 9.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 5.2193 7.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 7.3522 7.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 6.3694 9.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 6.9928 9.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 5.1231 6.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 5.4013 7.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 6.7407 6.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7039 3.1067 8.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 0.2982 7.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -0.6609 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 0.1296 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 -1.8641 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 -1.8236 3.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3978 -2.4640 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6432 -2.2929 5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -4.0992 4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 -4.1746 2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8378 -5.0175 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -4.9064 5.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 -7.0008 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 -6.6645 4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6682 -0.4219 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 2.0284 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 1.7978 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 0.2122 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 1.4358 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 1.2763 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 2.3467 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1812 3.0324 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 3.2660 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 4.0716 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 3.6125 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 1.7073 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 -0.8009 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 0.5863 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 0.5095 -3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 2.3232 -3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 2.6615 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 2.9819 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 4.4392 -4.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 4.7387 -3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 5.1818 -4.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 3.7050 -6.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 2.2802 -6.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 2.1657 -5.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7183 0.1970 -5.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -1.4998 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 -2.8500 -4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 -2.4175 -6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 -3.8130 -3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 -0.2855 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 1.7393 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2603 3.1034 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 1.7727 -2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 3.2672 -5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3157 3.6049 -4.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1080 1.0773 -5.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8248 1.1935 -5.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5097 1.5799 -7.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1810 2.7573 -7.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6567 4.3356 -6.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7795 3.4156 -7.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4945 2.1123 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 2.5480 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2856 4.3653 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 4.9073 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 5.1196 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0680 4.5473 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5645 6.3538 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2508 6.9566 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 6.6184 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 8.1582 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 7.2303 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 6.5082 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 0.8780 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 0.3300 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -0.1609 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 -1.0391 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1877 0.5814 7.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 1.9366 9.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0276 0.1363 9.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6133 0.9306 9.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 3.3953 8.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8939 3.1854 6.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2667 2.5702 7.6292 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
11 13 1 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
17 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
5 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
45 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
56 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
64 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
76 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 1 0
85 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
99101 1 0
97102 1 0
102103 2 0
102104 1 0
104105 1 0
105106 1 0
106107 1 0
105108 1 0
108109 2 0
108110 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
114115 1 0
115116 1 0
111117 1 0
117118 2 0
117119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
124125 1 0
120126 1 0
126127 2 0
126128 1 0
128129 1 0
129130 1 0
72131 1 0
131132 1 0
131133 1 0
129 93 1 0
1134 1 0
1135 1 0
1136 1 0
2137 1 0
2138 1 0
3139 1 1
4140 1 0
4141 1 0
4142 1 0
5143 1 6
6144 1 0
9145 1 6
10146 1 0
10147 1 0
11148 1 1
12149 1 0
12150 1 0
12151 1 0
13152 1 0
13153 1 0
13154 1 0
14155 1 0
17156 1 1
18157 1 0
18158 1 0
19159 1 6
20160 1 0
20161 1 0
20162 1 0
21163 1 0
21164 1 0
21165 1 0
22166 1 0
25167 1 1
26168 1 0
26169 1 0
26170 1 0
27171 1 0
30172 1 1
31173 1 0
31174 1 0
32175 1 1
33176 1 0
33177 1 0
33178 1 0
34179 1 0
34180 1 0
34181 1 0
35182 1 0
38183 1 6
39184 1 0
40185 1 0
40186 1 0
41187 1 0
44188 1 0
45189 1 6
46190 1 0
46191 1 0
47192 1 0
47193 1 0
48194 1 0
48195 1 0
49196 1 0
51197 1 0
52198 1 0
52199 1 0
55200 1 0
56201 1 1
57202 1 0
57203 1 0
58204 1 6
59205 1 0
59206 1 0
59207 1 0
60208 1 0
60209 1 0
60210 1 0
63211 1 0
64212 1 1
65213 1 0
65214 1 0
66215 1 6
67216 1 0
67217 1 0
67218 1 0
68219 1 0
68220 1 0
68221 1 0
71222 1 0
72223 1 1
75224 1 0
76225 1 6
77226 1 0
77227 1 0
78228 1 0
78229 1 0
79230 1 0
79231 1 0
80232 1 0
80233 1 0
81234 1 0
81235 1 0
84236 1 0
85237 1 1
86238 1 0
86239 1 0
87240 1 1
88241 1 0
88242 1 0
88243 1 0
89244 1 0
89245 1 0
89246 1 0
92247 1 0
93248 1 1
96249 1 0
97250 1 1
98251 1 0
98252 1 0
99253 1 6
100254 1 0
100255 1 0
100256 1 0
101257 1 0
101258 1 0
101259 1 0
104260 1 0
105261 1 1
106262 1 0
106263 1 0
107264 1 0
110265 1 0
111266 1 6
112267 1 0
112268 1 0
113269 1 0
113270 1 0
114271 1 0
114272 1 0
115273 1 0
115274 1 0
116275 1 0
116276 1 0
119277 1 0
120278 1 6
121279 1 0
121280 1 0
122281 1 0
122282 1 0
123283 1 0
123284 1 0
124285 1 0
124286 1 0
125287 1 0
125288 1 0
129289 1 1
130290 1 0
130291 1 0
130292 1 0
131293 1 6
132294 1 0
132295 1 0
132296 1 0
133297 1 0
133298 1 0
133299 1 0
M END
3D SDF for NP0018071 (Paenialvin A)
Mrv1652307042107393D
299299 0 0 0 0 999 V2000
-3.0525 -7.5461 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -6.1956 0.8609 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7729 -5.6599 2.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7606 -6.5934 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 -4.2338 1.8981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2716 -4.1044 0.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -4.0413 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 -4.1301 -1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -3.8602 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2081 -4.1399 -0.6619 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4593 -5.5041 -0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3644 -6.5659 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 -5.5090 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -4.4912 -2.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -3.8363 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 -2.7068 -3.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 -4.3841 -5.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4588 -4.4481 -5.6711 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3991 -5.0216 -7.0327 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1697 -4.3915 -8.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -6.5151 -6.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -3.4877 -5.7140 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -2.2422 -6.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2281 -1.7947 -6.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 -1.3933 -6.9787 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9483 -2.1360 -8.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -0.1739 -7.4620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 1.0918 -7.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 1.1684 -6.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 2.3791 -7.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5681 2.3691 -9.1042 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9540 3.6159 -9.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6687 4.8955 -9.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 3.4697 -11.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 3.5028 -7.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 4.5404 -6.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 4.4383 -6.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 5.7214 -5.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9166 5.7167 -6.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 5.9240 -4.3614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9767 4.9191 -3.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -3.6885 3.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 -3.2236 3.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5464 -3.6170 4.4235 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 -3.0717 5.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6794 -4.1129 6.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0186 -3.4120 7.8109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3139 -4.3484 8.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9859 -3.6885 10.0388 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 -2.6858 10.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -2.4569 10.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -1.9436 11.8086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -1.8610 6.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -1.8564 6.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7630 -0.7759 6.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 0.5039 7.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8425 1.4275 6.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3411 1.6487 4.8971 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0058 2.1880 4.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3239 2.6808 4.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 1.1092 7.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 0.2869 8.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 2.4396 7.6996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7837 2.8161 8.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0304 4.1775 8.7775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0959 5.2861 7.7984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4221 6.5848 8.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 5.6428 7.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 2.0698 7.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 1.0451 7.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 2.3184 7.8405 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 1.3274 7.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0746 1.3822 5.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 2.4540 5.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 0.1880 4.9556 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 -0.1420 3.5930 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3969 -1.5925 3.3969 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4316 -2.5263 4.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9265 -3.9225 3.7946 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8329 -4.9934 4.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2339 -6.3133 4.1312 N 0 0 1 0 0 0 0 0 0 0 0 0
3.5978 0.6323 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 1.5254 3.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 0.3575 1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 1.0490 0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6185 1.1987 -0.6089 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9187 1.9860 -0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4751 2.1887 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 3.3308 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 0.3577 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -0.6893 1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 0.8198 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 0.1246 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2368 -0.2937 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 -1.4985 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 0.3295 -2.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 0.7612 -3.2407 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8097 2.2359 -3.3404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0427 3.0366 -4.3164 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5397 4.5061 -4.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 2.7534 -5.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 0.1040 -4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 -0.1266 -5.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -0.2718 -4.8568 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2425 -1.2191 -4.2485 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0241 -2.5844 -4.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8645 -3.5311 -4.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6598 -0.8475 -4.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -1.4363 -5.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4892 0.0224 -3.7805 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2661 1.2435 -3.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3269 2.3007 -3.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5262 2.7949 -4.6618 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9602 1.7749 -5.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1499 2.4087 -7.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1633 3.4304 -6.9282 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.2291 1.0382 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5875 -0.1477 -1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8556 2.0018 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7299 2.8928 -0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0469 4.3054 -1.0723 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0680 5.0329 -0.3046 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2222 6.4330 -0.9352 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2701 7.1591 -0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8091 7.2451 1.2351 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.9936 2.8786 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 3.5762 1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 2.1388 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 0.8667 1.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7448 -0.0705 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 1.3711 7.7150 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5290 1.0801 9.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1726 2.7368 7.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -7.5535 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -7.6360 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -8.3948 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 -5.4996 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 -6.4379 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -5.5221 2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 -6.1275 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -7.1044 3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 -7.4282 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -3.7116 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7257 -4.0224 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 -2.7326 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 -3.4161 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -3.9124 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -5.8735 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -7.4072 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -6.2513 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -7.0050 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -6.1362 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 -4.4491 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 -5.8313 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -5.3798 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 -5.3907 -5.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 -3.5135 -5.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -5.1714 -5.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 -4.9973 -7.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 -4.4674 -8.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -4.9944 -9.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -3.3840 -8.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -6.8850 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 -7.0662 -7.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 -6.5862 -6.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -3.7752 -5.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 -1.1728 -6.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -2.2804 -8.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 -1.4321 -8.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4502 -3.0602 -7.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -0.2645 -8.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 2.4276 -7.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 1.5284 -9.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 2.2426 -9.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 3.7722 -9.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 5.6582 -8.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 4.7566 -9.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 5.4429 -10.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 2.7408 -11.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 4.4741 -11.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 3.0522 -11.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 3.5734 -7.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 6.6452 -6.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 5.5494 -5.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 6.8797 -4.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 6.0178 -4.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 4.6995 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 -3.9493 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -2.7696 5.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0491 -4.8471 6.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 -4.5688 7.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -2.5670 8.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -2.9472 7.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 -5.2261 8.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -4.6885 9.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 -3.9333 10.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3935 -1.7396 11.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 -1.7745 11.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6120 -1.5767 12.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 -0.9212 6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 0.2416 7.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 1.0987 6.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 2.4501 6.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4468 0.6705 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 3.2351 4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 1.5725 5.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 2.1362 3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8379 3.0851 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 2.1571 4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 3.4752 5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 3.1500 7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 2.2002 9.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 4.4762 9.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 4.2006 9.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 5.2193 7.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 7.3522 7.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 6.3694 9.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 6.9928 9.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 5.1231 6.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 5.4013 7.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 6.7407 6.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7039 3.1067 8.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 0.2982 7.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -0.6609 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 0.1296 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 -1.8641 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 -1.8236 3.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3978 -2.4640 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6432 -2.2929 5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -4.0992 4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 -4.1746 2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8378 -5.0175 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -4.9064 5.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 -7.0008 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 -6.6645 4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6682 -0.4219 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 2.0284 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 1.7978 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 0.2122 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 1.4358 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 1.2763 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 2.3467 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1812 3.0324 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 3.2660 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 4.0716 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 3.6125 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 1.7073 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 -0.8009 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 0.5863 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 0.5095 -3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 2.3232 -3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 2.6615 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 2.9819 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 4.4392 -4.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 4.7387 -3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 5.1818 -4.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 3.7050 -6.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 2.2802 -6.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 2.1657 -5.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7183 0.1970 -5.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -1.4998 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 -2.8500 -4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 -2.4175 -6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 -3.8130 -3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 -0.2855 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 1.7393 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2603 3.1034 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 1.7727 -2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 3.2672 -5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3157 3.6049 -4.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1080 1.0773 -5.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8248 1.1935 -5.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5097 1.5799 -7.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1810 2.7573 -7.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6567 4.3356 -6.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7795 3.4156 -7.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4945 2.1123 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 2.5480 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2856 4.3653 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 4.9073 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 5.1196 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0680 4.5473 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5645 6.3538 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2508 6.9566 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 6.6184 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 8.1582 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 7.2303 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 6.5082 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 0.8780 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 0.3300 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -0.1609 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 -1.0391 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1877 0.5814 7.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 1.9366 9.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0276 0.1363 9.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6133 0.9306 9.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 3.3953 8.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8939 3.1854 6.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2667 2.5702 7.6292 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
11 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
5 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 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
50 51 2 0 0 0 0
50 52 1 0 0 0 0
45 53 1 0 0 0 0
53 54 2 0 0 0 0
53 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
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
64 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
76 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 1 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 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
97102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
105108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
111117 1 0 0 0 0
117118 2 0 0 0 0
117119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
120126 1 0 0 0 0
126127 2 0 0 0 0
126128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
72131 1 0 0 0 0
131132 1 0 0 0 0
131133 1 0 0 0 0
129 93 1 0 0 0 0
1134 1 0 0 0 0
1135 1 0 0 0 0
1136 1 0 0 0 0
2137 1 0 0 0 0
2138 1 0 0 0 0
3139 1 1 0 0 0
4140 1 0 0 0 0
4141 1 0 0 0 0
4142 1 0 0 0 0
5143 1 6 0 0 0
6144 1 0 0 0 0
9145 1 6 0 0 0
10146 1 0 0 0 0
10147 1 0 0 0 0
11148 1 1 0 0 0
12149 1 0 0 0 0
12150 1 0 0 0 0
12151 1 0 0 0 0
13152 1 0 0 0 0
13153 1 0 0 0 0
13154 1 0 0 0 0
14155 1 0 0 0 0
17156 1 1 0 0 0
18157 1 0 0 0 0
18158 1 0 0 0 0
19159 1 6 0 0 0
20160 1 0 0 0 0
20161 1 0 0 0 0
20162 1 0 0 0 0
21163 1 0 0 0 0
21164 1 0 0 0 0
21165 1 0 0 0 0
22166 1 0 0 0 0
25167 1 1 0 0 0
26168 1 0 0 0 0
26169 1 0 0 0 0
26170 1 0 0 0 0
27171 1 0 0 0 0
30172 1 1 0 0 0
31173 1 0 0 0 0
31174 1 0 0 0 0
32175 1 1 0 0 0
33176 1 0 0 0 0
33177 1 0 0 0 0
33178 1 0 0 0 0
34179 1 0 0 0 0
34180 1 0 0 0 0
34181 1 0 0 0 0
35182 1 0 0 0 0
38183 1 6 0 0 0
39184 1 0 0 0 0
40185 1 0 0 0 0
40186 1 0 0 0 0
41187 1 0 0 0 0
44188 1 0 0 0 0
45189 1 6 0 0 0
46190 1 0 0 0 0
46191 1 0 0 0 0
47192 1 0 0 0 0
47193 1 0 0 0 0
48194 1 0 0 0 0
48195 1 0 0 0 0
49196 1 0 0 0 0
51197 1 0 0 0 0
52198 1 0 0 0 0
52199 1 0 0 0 0
55200 1 0 0 0 0
56201 1 1 0 0 0
57202 1 0 0 0 0
57203 1 0 0 0 0
58204 1 6 0 0 0
59205 1 0 0 0 0
59206 1 0 0 0 0
59207 1 0 0 0 0
60208 1 0 0 0 0
60209 1 0 0 0 0
60210 1 0 0 0 0
63211 1 0 0 0 0
64212 1 1 0 0 0
65213 1 0 0 0 0
65214 1 0 0 0 0
66215 1 6 0 0 0
67216 1 0 0 0 0
67217 1 0 0 0 0
67218 1 0 0 0 0
68219 1 0 0 0 0
68220 1 0 0 0 0
68221 1 0 0 0 0
71222 1 0 0 0 0
72223 1 1 0 0 0
75224 1 0 0 0 0
76225 1 6 0 0 0
77226 1 0 0 0 0
77227 1 0 0 0 0
78228 1 0 0 0 0
78229 1 0 0 0 0
79230 1 0 0 0 0
79231 1 0 0 0 0
80232 1 0 0 0 0
80233 1 0 0 0 0
81234 1 0 0 0 0
81235 1 0 0 0 0
84236 1 0 0 0 0
85237 1 1 0 0 0
86238 1 0 0 0 0
86239 1 0 0 0 0
87240 1 1 0 0 0
88241 1 0 0 0 0
88242 1 0 0 0 0
88243 1 0 0 0 0
89244 1 0 0 0 0
89245 1 0 0 0 0
89246 1 0 0 0 0
92247 1 0 0 0 0
93248 1 1 0 0 0
96249 1 0 0 0 0
97250 1 1 0 0 0
98251 1 0 0 0 0
98252 1 0 0 0 0
99253 1 6 0 0 0
100254 1 0 0 0 0
100255 1 0 0 0 0
100256 1 0 0 0 0
101257 1 0 0 0 0
101258 1 0 0 0 0
101259 1 0 0 0 0
104260 1 0 0 0 0
105261 1 1 0 0 0
106262 1 0 0 0 0
106263 1 0 0 0 0
107264 1 0 0 0 0
110265 1 0 0 0 0
111266 1 6 0 0 0
112267 1 0 0 0 0
112268 1 0 0 0 0
113269 1 0 0 0 0
113270 1 0 0 0 0
114271 1 0 0 0 0
114272 1 0 0 0 0
115273 1 0 0 0 0
115274 1 0 0 0 0
116275 1 0 0 0 0
116276 1 0 0 0 0
119277 1 0 0 0 0
120278 1 6 0 0 0
121279 1 0 0 0 0
121280 1 0 0 0 0
122281 1 0 0 0 0
122282 1 0 0 0 0
123283 1 0 0 0 0
123284 1 0 0 0 0
124285 1 0 0 0 0
124286 1 0 0 0 0
125287 1 0 0 0 0
125288 1 0 0 0 0
129289 1 1 0 0 0
130290 1 0 0 0 0
130291 1 0 0 0 0
130292 1 0 0 0 0
131293 1 6 0 0 0
132294 1 0 0 0 0
132295 1 0 0 0 0
132296 1 0 0 0 0
133297 1 0 0 0 0
133298 1 0 0 0 0
133299 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018071
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(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)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([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[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C90H166N22O21/c1-21-54(18)71(111-82(125)66(42-51(12)13)106-78(121)62(38-47(4)5)102-73(116)55(19)97-77(120)61(37-46(2)3)107-85(128)69(115)45-114)87(130)100-59(32-28-36-96-90(94)95)76(119)103-63(39-48(6)7)79(122)105-65(41-50(10)11)81(124)110-70(53(16)17)86(129)99-58(30-23-26-34-92)75(118)104-67(43-52(14)15)83(126)112-72-56(20)133-89(132)60(31-24-27-35-93)101-74(117)57(29-22-25-33-91)98-84(127)68(44-113)109-80(123)64(40-49(8)9)108-88(72)131/h46-72,113-115H,21-45,91-93H2,1-20H3,(H,97,120)(H,98,127)(H,99,129)(H,100,130)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,122)(H,106,121)(H,107,128)(H,108,131)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54-,55-,56+,57+,58+,59-,60+,61+,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72+/m1/s1
> <INCHI_KEY>
AAYWFUPQOIAEBF-FIFUHQDSSA-N
> <FORMULA>
C90H166N22O21
> <MOLECULAR_WEIGHT>
1892.451
> <EXACT_MASS>
1891.259790453
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
299
> <JCHEM_AVERAGE_POLARIZABILITY>
206.88124798042742
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-6-amino-N-[(1S)-1-{[(3S,6S,9R,12R,15S,16S)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide
> <JCHEM_LOGP>
-2.219416950763292
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
11.15140314942631
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.76755518294489
> <JCHEM_PKA_STRONGEST_BASIC>
12.162549693691535
> <JCHEM_POLAR_SURFACE_AREA>
692.5499999999998
> <JCHEM_REFRACTIVITY>
504.8256999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
59
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-N-[(1S)-1-{[(3S,6S,9R,12R,15S,16S)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018071 (Paenialvin A)
RDKit 3D
299299 0 0 0 0 0 0 0 0999 V2000
-3.0525 -7.5461 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -6.1956 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -5.6599 2.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7606 -6.5934 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 -4.2338 1.8981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2716 -4.1044 0.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -4.0413 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 -4.1301 -1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -3.8602 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2081 -4.1399 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 -5.5041 -0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3644 -6.5659 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 -5.5090 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -4.4912 -2.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -3.8363 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 -2.7068 -3.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 -4.3841 -5.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4588 -4.4481 -5.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -5.0216 -7.0327 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1697 -4.3915 -8.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -6.5151 -6.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -3.4877 -5.7140 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -2.2422 -6.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2281 -1.7947 -6.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 -1.3933 -6.9787 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9483 -2.1360 -8.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -0.1739 -7.4620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 1.0918 -7.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 1.1684 -6.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 2.3791 -7.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5681 2.3691 -9.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 3.6159 -9.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6687 4.8955 -9.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 3.4697 -11.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 3.5028 -7.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 4.5404 -6.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 4.4383 -6.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 5.7214 -5.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9166 5.7167 -6.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 5.9240 -4.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9767 4.9191 -3.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -3.6885 3.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 -3.2236 3.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5464 -3.6170 4.4235 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 -3.0717 5.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6794 -4.1129 6.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -3.4120 7.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -4.3484 8.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 -3.6885 10.0388 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 -2.6858 10.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -2.4569 10.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -1.9436 11.8086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -1.8610 6.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -1.8564 6.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7630 -0.7759 6.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 0.5039 7.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8425 1.4275 6.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 1.6487 4.8971 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0058 2.1880 4.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3239 2.6808 4.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 1.1092 7.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 0.2869 8.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 2.4396 7.6996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7837 2.8161 8.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0304 4.1775 8.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 5.2861 7.7984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4221 6.5848 8.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 5.6428 7.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 2.0698 7.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 1.0451 7.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 2.3184 7.8405 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 1.3274 7.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0746 1.3822 5.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 2.4540 5.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 0.1880 4.9556 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 -0.1420 3.5930 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3969 -1.5925 3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4316 -2.5263 4.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9265 -3.9225 3.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8329 -4.9934 4.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 -6.3133 4.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 0.6323 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 1.5254 3.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 0.3575 1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 1.0490 0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6185 1.1987 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9187 1.9860 -0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4751 2.1887 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 3.3308 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 0.3577 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -0.6893 1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 0.8198 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 0.1246 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2368 -0.2937 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 -1.4985 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 0.3295 -2.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 0.7612 -3.2407 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8097 2.2359 -3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 3.0366 -4.3164 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5397 4.5061 -4.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 2.7534 -5.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 0.1040 -4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 -0.1266 -5.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -0.2718 -4.8568 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2425 -1.2191 -4.2485 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0241 -2.5844 -4.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -3.5311 -4.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6598 -0.8475 -4.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -1.4363 -5.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4892 0.0224 -3.7805 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2661 1.2435 -3.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3269 2.3007 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5262 2.7949 -4.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9602 1.7749 -5.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1499 2.4087 -7.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1633 3.4304 -6.9282 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2291 1.0382 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5875 -0.1477 -1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8556 2.0018 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7299 2.8928 -0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0469 4.3054 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0680 5.0329 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2222 6.4330 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2701 7.1591 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8091 7.2451 1.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 2.8786 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 3.5762 1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 2.1388 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 0.8667 1.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7448 -0.0705 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 1.3711 7.7150 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5290 1.0801 9.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1726 2.7368 7.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -7.5535 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -7.6360 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -8.3948 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 -5.4996 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 -6.4379 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -5.5221 2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 -6.1275 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -7.1044 3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 -7.4282 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -3.7116 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7257 -4.0224 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 -2.7326 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 -3.4161 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -3.9124 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -5.8735 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -7.4072 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -6.2513 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -7.0050 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -6.1362 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 -4.4491 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 -5.8313 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -5.3798 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 -5.3907 -5.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 -3.5135 -5.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -5.1714 -5.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 -4.9973 -7.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 -4.4674 -8.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -4.9944 -9.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -3.3840 -8.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -6.8850 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 -7.0662 -7.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 -6.5862 -6.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -3.7752 -5.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 -1.1728 -6.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -2.2804 -8.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 -1.4321 -8.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4502 -3.0602 -7.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -0.2645 -8.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 2.4276 -7.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 1.5284 -9.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 2.2426 -9.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 3.7722 -9.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 5.6582 -8.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 4.7566 -9.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 5.4429 -10.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 2.7408 -11.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 4.4741 -11.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 3.0522 -11.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 3.5734 -7.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 6.6452 -6.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 5.5494 -5.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 6.8797 -4.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 6.0178 -4.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 4.6995 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 -3.9493 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -2.7696 5.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0491 -4.8471 6.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 -4.5688 7.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -2.5670 8.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -2.9472 7.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 -5.2261 8.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -4.6885 9.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 -3.9333 10.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3935 -1.7396 11.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 -1.7745 11.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6120 -1.5767 12.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 -0.9212 6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 0.2416 7.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 1.0987 6.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 2.4501 6.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4468 0.6705 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 3.2351 4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 1.5725 5.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 2.1362 3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8379 3.0851 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 2.1571 4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 3.4752 5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 3.1500 7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 2.2002 9.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 4.4762 9.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 4.2006 9.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 5.2193 7.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 7.3522 7.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 6.3694 9.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 6.9928 9.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 5.1231 6.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 5.4013 7.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 6.7407 6.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7039 3.1067 8.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 0.2982 7.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -0.6609 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 0.1296 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 -1.8641 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 -1.8236 3.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3978 -2.4640 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6432 -2.2929 5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -4.0992 4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 -4.1746 2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8378 -5.0175 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -4.9064 5.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 -7.0008 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 -6.6645 4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6682 -0.4219 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 2.0284 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 1.7978 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 0.2122 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 1.4358 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 1.2763 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 2.3467 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1812 3.0324 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 3.2660 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 4.0716 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 3.6125 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 1.7073 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 -0.8009 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 0.5863 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 0.5095 -3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 2.3232 -3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 2.6615 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 2.9819 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 4.4392 -4.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 4.7387 -3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 5.1818 -4.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 3.7050 -6.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 2.2802 -6.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 2.1657 -5.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7183 0.1970 -5.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -1.4998 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 -2.8500 -4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 -2.4175 -6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 -3.8130 -3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 -0.2855 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 1.7393 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2603 3.1034 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 1.7727 -2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 3.2672 -5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3157 3.6049 -4.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1080 1.0773 -5.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8248 1.1935 -5.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5097 1.5799 -7.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1810 2.7573 -7.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6567 4.3356 -6.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7795 3.4156 -7.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4945 2.1123 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 2.5480 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2856 4.3653 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 4.9073 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 5.1196 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0680 4.5473 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5645 6.3538 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2508 6.9566 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 6.6184 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 8.1582 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 7.2303 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 6.5082 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 0.8780 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 0.3300 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -0.1609 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 -1.0391 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1877 0.5814 7.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 1.9366 9.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0276 0.1363 9.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6133 0.9306 9.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 3.3953 8.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8939 3.1854 6.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2667 2.5702 7.6292 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
11 13 1 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
17 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
5 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
45 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
56 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
64 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
76 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 1 0
85 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
99101 1 0
97102 1 0
102103 2 0
102104 1 0
104105 1 0
105106 1 0
106107 1 0
105108 1 0
108109 2 0
108110 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
114115 1 0
115116 1 0
111117 1 0
117118 2 0
117119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
124125 1 0
120126 1 0
126127 2 0
126128 1 0
128129 1 0
129130 1 0
72131 1 0
131132 1 0
131133 1 0
129 93 1 0
1134 1 0
1135 1 0
1136 1 0
2137 1 0
2138 1 0
3139 1 1
4140 1 0
4141 1 0
4142 1 0
5143 1 6
6144 1 0
9145 1 6
10146 1 0
10147 1 0
11148 1 1
12149 1 0
12150 1 0
12151 1 0
13152 1 0
13153 1 0
13154 1 0
14155 1 0
17156 1 1
18157 1 0
18158 1 0
19159 1 6
20160 1 0
20161 1 0
20162 1 0
21163 1 0
21164 1 0
21165 1 0
22166 1 0
25167 1 1
26168 1 0
26169 1 0
26170 1 0
27171 1 0
30172 1 1
31173 1 0
31174 1 0
32175 1 1
33176 1 0
33177 1 0
33178 1 0
34179 1 0
34180 1 0
34181 1 0
35182 1 0
38183 1 6
39184 1 0
40185 1 0
40186 1 0
41187 1 0
44188 1 0
45189 1 6
46190 1 0
46191 1 0
47192 1 0
47193 1 0
48194 1 0
48195 1 0
49196 1 0
51197 1 0
52198 1 0
52199 1 0
55200 1 0
56201 1 1
57202 1 0
57203 1 0
58204 1 6
59205 1 0
59206 1 0
59207 1 0
60208 1 0
60209 1 0
60210 1 0
63211 1 0
64212 1 1
65213 1 0
65214 1 0
66215 1 6
67216 1 0
67217 1 0
67218 1 0
68219 1 0
68220 1 0
68221 1 0
71222 1 0
72223 1 1
75224 1 0
76225 1 6
77226 1 0
77227 1 0
78228 1 0
78229 1 0
79230 1 0
79231 1 0
80232 1 0
80233 1 0
81234 1 0
81235 1 0
84236 1 0
85237 1 1
86238 1 0
86239 1 0
87240 1 1
88241 1 0
88242 1 0
88243 1 0
89244 1 0
89245 1 0
89246 1 0
92247 1 0
93248 1 1
96249 1 0
97250 1 1
98251 1 0
98252 1 0
99253 1 6
100254 1 0
100255 1 0
100256 1 0
101257 1 0
101258 1 0
101259 1 0
104260 1 0
105261 1 1
106262 1 0
106263 1 0
107264 1 0
110265 1 0
111266 1 6
112267 1 0
112268 1 0
113269 1 0
113270 1 0
114271 1 0
114272 1 0
115273 1 0
115274 1 0
116275 1 0
116276 1 0
119277 1 0
120278 1 6
121279 1 0
121280 1 0
122281 1 0
122282 1 0
123283 1 0
123284 1 0
124285 1 0
124286 1 0
125287 1 0
125288 1 0
129289 1 1
130290 1 0
130291 1 0
130292 1 0
131293 1 6
132294 1 0
132295 1 0
132296 1 0
133297 1 0
133298 1 0
133299 1 0
M END
PDB for NP0018071 (Paenialvin A)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 -3.053 -7.546 1.123 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.367 -6.196 0.861 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.773 -5.660 2.134 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.761 -6.593 2.670 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.280 -4.234 1.898 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.272 -4.104 0.896 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.315 -4.041 -0.490 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.405 -4.130 -1.174 0.00 0.00 O+0 HETATM 9 C UNK 0 0.877 -3.860 -1.312 0.00 0.00 C+0 HETATM 10 C UNK 0 2.208 -4.140 -0.662 0.00 0.00 C+0 HETATM 11 C UNK 0 2.459 -5.504 -0.163 0.00 0.00 C+0 HETATM 12 C UNK 0 2.364 -6.566 -1.248 0.00 0.00 C+0 HETATM 13 C UNK 0 3.963 -5.509 0.250 0.00 0.00 C+0 HETATM 14 N UNK 0 0.916 -4.491 -2.591 0.00 0.00 N+0 HETATM 15 C UNK 0 1.640 -3.836 -3.648 0.00 0.00 C+0 HETATM 16 O UNK 0 2.208 -2.707 -3.410 0.00 0.00 O+0 HETATM 17 C UNK 0 1.793 -4.384 -5.010 0.00 0.00 C+0 HETATM 18 C UNK 0 0.459 -4.448 -5.671 0.00 0.00 C+0 HETATM 19 C UNK 0 0.399 -5.022 -7.033 0.00 0.00 C+0 HETATM 20 C UNK 0 1.170 -4.391 -8.126 0.00 0.00 C+0 HETATM 21 C UNK 0 0.693 -6.515 -6.909 0.00 0.00 C+0 HETATM 22 N UNK 0 2.695 -3.488 -5.714 0.00 0.00 N+0 HETATM 23 C UNK 0 2.385 -2.242 -6.282 0.00 0.00 C+0 HETATM 24 O UNK 0 1.228 -1.795 -6.217 0.00 0.00 O+0 HETATM 25 C UNK 0 3.386 -1.393 -6.979 0.00 0.00 C+0 HETATM 26 C UNK 0 3.948 -2.136 -8.194 0.00 0.00 C+0 HETATM 27 N UNK 0 2.791 -0.174 -7.462 0.00 0.00 N+0 HETATM 28 C UNK 0 3.316 1.092 -7.139 0.00 0.00 C+0 HETATM 29 O UNK 0 4.327 1.168 -6.404 0.00 0.00 O+0 HETATM 30 C UNK 0 2.730 2.379 -7.631 0.00 0.00 C+0 HETATM 31 C UNK 0 2.568 2.369 -9.104 0.00 0.00 C+0 HETATM 32 C UNK 0 1.954 3.616 -9.646 0.00 0.00 C+0 HETATM 33 C UNK 0 2.669 4.896 -9.448 0.00 0.00 C+0 HETATM 34 C UNK 0 1.660 3.470 -11.148 0.00 0.00 C+0 HETATM 35 N UNK 0 3.446 3.503 -7.137 0.00 0.00 N+0 HETATM 36 C UNK 0 2.855 4.540 -6.374 0.00 0.00 C+0 HETATM 37 O UNK 0 1.619 4.438 -6.127 0.00 0.00 O+0 HETATM 38 C UNK 0 3.564 5.721 -5.851 0.00 0.00 C+0 HETATM 39 O UNK 0 4.917 5.717 -6.146 0.00 0.00 O+0 HETATM 40 C UNK 0 3.371 5.924 -4.361 0.00 0.00 C+0 HETATM 41 O UNK 0 3.977 4.919 -3.616 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.830 -3.688 3.193 0.00 0.00 C+0 HETATM 43 O UNK 0 0.356 -3.224 3.225 0.00 0.00 O+0 HETATM 44 N UNK 0 -1.546 -3.617 4.423 0.00 0.00 N+0 HETATM 45 C UNK 0 -0.901 -3.072 5.591 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.679 -4.113 6.668 0.00 0.00 C+0 HETATM 47 C UNK 0 0.019 -3.412 7.811 0.00 0.00 C+0 HETATM 48 C UNK 0 0.314 -4.348 8.962 0.00 0.00 C+0 HETATM 49 N UNK 0 0.986 -3.688 10.039 0.00 0.00 N+0 HETATM 50 C UNK 0 0.368 -2.686 10.842 0.00 0.00 C+0 HETATM 51 N UNK 0 -0.893 -2.457 10.665 0.00 0.00 N+0 HETATM 52 N UNK 0 1.085 -1.944 11.809 0.00 0.00 N+0 HETATM 53 C UNK 0 -1.558 -1.861 6.138 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.797 -1.856 6.229 0.00 0.00 O+0 HETATM 55 N UNK 0 -0.763 -0.776 6.524 0.00 0.00 N+0 HETATM 56 C UNK 0 -1.033 0.504 7.089 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.843 1.428 6.257 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.341 1.649 4.897 0.00 0.00 C+0 HETATM 59 C UNK 0 0.006 2.188 4.639 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.324 2.681 4.262 0.00 0.00 C+0 HETATM 61 C UNK 0 0.097 1.109 7.745 0.00 0.00 C+0 HETATM 62 O UNK 0 0.796 0.287 8.473 0.00 0.00 O+0 HETATM 63 N UNK 0 0.561 2.440 7.700 0.00 0.00 N+0 HETATM 64 C UNK 0 1.784 2.816 8.379 0.00 0.00 C+0 HETATM 65 C UNK 0 2.030 4.178 8.777 0.00 0.00 C+0 HETATM 66 C UNK 0 2.096 5.286 7.798 0.00 0.00 C+0 HETATM 67 C UNK 0 2.422 6.585 8.609 0.00 0.00 C+0 HETATM 68 C UNK 0 0.780 5.643 7.122 0.00 0.00 C+0 HETATM 69 C UNK 0 2.917 2.070 7.754 0.00 0.00 C+0 HETATM 70 O UNK 0 2.556 1.045 7.041 0.00 0.00 O+0 HETATM 71 N UNK 0 4.309 2.318 7.840 0.00 0.00 N+0 HETATM 72 C UNK 0 5.144 1.327 7.172 0.00 0.00 C+0 HETATM 73 C UNK 0 5.075 1.382 5.667 0.00 0.00 C+0 HETATM 74 O UNK 0 5.225 2.454 5.083 0.00 0.00 O+0 HETATM 75 N UNK 0 4.827 0.188 4.956 0.00 0.00 N+0 HETATM 76 C UNK 0 4.718 -0.142 3.593 0.00 0.00 C+0 HETATM 77 C UNK 0 4.397 -1.593 3.397 0.00 0.00 C+0 HETATM 78 C UNK 0 5.432 -2.526 4.007 0.00 0.00 C+0 HETATM 79 C UNK 0 4.926 -3.922 3.795 0.00 0.00 C+0 HETATM 80 C UNK 0 5.833 -4.993 4.380 0.00 0.00 C+0 HETATM 81 N UNK 0 5.234 -6.313 4.131 0.00 0.00 N+0 HETATM 82 C UNK 0 3.598 0.632 2.910 0.00 0.00 C+0 HETATM 83 O UNK 0 3.059 1.525 3.581 0.00 0.00 O+0 HETATM 84 N UNK 0 3.193 0.358 1.597 0.00 0.00 N+0 HETATM 85 C UNK 0 2.166 1.049 0.844 0.00 0.00 C+0 HETATM 86 C UNK 0 2.619 1.199 -0.609 0.00 0.00 C+0 HETATM 87 C UNK 0 3.919 1.986 -0.587 0.00 0.00 C+0 HETATM 88 C UNK 0 4.475 2.189 -1.961 0.00 0.00 C+0 HETATM 89 C UNK 0 3.681 3.331 0.057 0.00 0.00 C+0 HETATM 90 C UNK 0 0.853 0.358 0.870 0.00 0.00 C+0 HETATM 91 O UNK 0 0.747 -0.689 1.534 0.00 0.00 O+0 HETATM 92 N UNK 0 -0.319 0.820 0.174 0.00 0.00 N+0 HETATM 93 C UNK 0 -1.543 0.125 0.258 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.237 -0.294 -0.964 0.00 0.00 C+0 HETATM 95 O UNK 0 -2.727 -1.498 -0.868 0.00 0.00 O+0 HETATM 96 N UNK 0 -2.472 0.330 -2.164 0.00 0.00 N+0 HETATM 97 C UNK 0 -1.561 0.761 -3.241 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.810 2.236 -3.340 0.00 0.00 C+0 HETATM 99 C UNK 0 -1.043 3.037 -4.316 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.540 4.506 -4.079 0.00 0.00 C+0 HETATM 101 C UNK 0 -1.497 2.753 -5.736 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.051 0.104 -4.493 0.00 0.00 C+0 HETATM 103 O UNK 0 -1.100 -0.127 -5.326 0.00 0.00 O+0 HETATM 104 N UNK 0 -3.325 -0.272 -4.857 0.00 0.00 N+0 HETATM 105 C UNK 0 -4.242 -1.219 -4.248 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.024 -2.584 -4.965 0.00 0.00 C+0 HETATM 107 O UNK 0 -4.864 -3.531 -4.432 0.00 0.00 O+0 HETATM 108 C UNK 0 -5.660 -0.848 -4.491 0.00 0.00 C+0 HETATM 109 O UNK 0 -6.172 -1.436 -5.526 0.00 0.00 O+0 HETATM 110 N UNK 0 -6.489 0.022 -3.781 0.00 0.00 N+0 HETATM 111 C UNK 0 -6.266 1.244 -3.079 0.00 0.00 C+0 HETATM 112 C UNK 0 -7.327 2.301 -3.287 0.00 0.00 C+0 HETATM 113 C UNK 0 -7.526 2.795 -4.662 0.00 0.00 C+0 HETATM 114 C UNK 0 -7.960 1.775 -5.678 0.00 0.00 C+0 HETATM 115 C UNK 0 -8.150 2.409 -7.049 0.00 0.00 C+0 HETATM 116 N UNK 0 -9.163 3.430 -6.928 0.00 0.00 N+0 HETATM 117 C UNK 0 -6.229 1.038 -1.588 0.00 0.00 C+0 HETATM 118 O UNK 0 -6.588 -0.148 -1.228 0.00 0.00 O+0 HETATM 119 N UNK 0 -5.856 2.002 -0.669 0.00 0.00 N+0 HETATM 120 C UNK 0 -4.730 2.893 -0.644 0.00 0.00 C+0 HETATM 121 C UNK 0 -5.047 4.305 -1.072 0.00 0.00 C+0 HETATM 122 C UNK 0 -6.068 5.033 -0.305 0.00 0.00 C+0 HETATM 123 C UNK 0 -6.222 6.433 -0.935 0.00 0.00 C+0 HETATM 124 C UNK 0 -7.270 7.159 -0.117 0.00 0.00 C+0 HETATM 125 N UNK 0 -6.809 7.245 1.235 0.00 0.00 N+0 HETATM 126 C UNK 0 -3.994 2.879 0.666 0.00 0.00 C+0 HETATM 127 O UNK 0 -4.524 3.576 1.572 0.00 0.00 O+0 HETATM 128 O UNK 0 -2.853 2.139 0.754 0.00 0.00 O+0 HETATM 129 C UNK 0 -2.561 0.867 1.174 0.00 0.00 C+0 HETATM 130 C UNK 0 -3.745 -0.071 1.286 0.00 0.00 C+0 HETATM 131 C UNK 0 6.518 1.371 7.715 0.00 0.00 C+0 HETATM 132 C UNK 0 6.529 1.080 9.194 0.00 0.00 C+0 HETATM 133 C UNK 0 7.173 2.737 7.521 0.00 0.00 C+0 HETATM 134 H UNK 0 -3.966 -7.553 0.493 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.348 -7.636 2.199 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.419 -8.395 0.785 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.118 -5.500 0.422 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.542 -6.438 0.170 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.587 -5.522 2.909 0.00 0.00 H+0 HETATM 140 H UNK 0 0.172 -6.128 3.063 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.199 -7.104 3.578 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.564 -7.428 1.967 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.179 -3.712 1.538 0.00 0.00 H+0 HETATM 144 H UNK 0 0.726 -4.022 1.313 0.00 0.00 H+0 HETATM 145 H UNK 0 0.959 -2.733 -1.543 0.00 0.00 H+0 HETATM 146 H UNK 0 2.335 -3.416 0.169 0.00 0.00 H+0 HETATM 147 H UNK 0 2.970 -3.912 -1.443 0.00 0.00 H+0 HETATM 148 H UNK 0 1.936 -5.874 0.699 0.00 0.00 H+0 HETATM 149 H UNK 0 3.031 -7.407 -0.893 0.00 0.00 H+0 HETATM 150 H UNK 0 2.744 -6.251 -2.218 0.00 0.00 H+0 HETATM 151 H UNK 0 1.342 -7.005 -1.279 0.00 0.00 H+0 HETATM 152 H UNK 0 4.146 -6.136 1.124 0.00 0.00 H+0 HETATM 153 H UNK 0 4.292 -4.449 0.467 0.00 0.00 H+0 HETATM 154 H UNK 0 4.568 -5.831 -0.608 0.00 0.00 H+0 HETATM 155 H UNK 0 0.453 -5.380 -2.785 0.00 0.00 H+0 HETATM 156 H UNK 0 2.297 -5.391 -5.034 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.118 -3.514 -5.587 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.148 -5.171 -5.019 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.691 -4.997 -7.356 0.00 0.00 H+0 HETATM 160 H UNK 0 2.269 -4.467 -8.038 0.00 0.00 H+0 HETATM 161 H UNK 0 0.903 -4.994 -9.066 0.00 0.00 H+0 HETATM 162 H UNK 0 0.788 -3.384 -8.371 0.00 0.00 H+0 HETATM 163 H UNK 0 0.087 -6.885 -6.057 0.00 0.00 H+0 HETATM 164 H UNK 0 0.496 -7.066 -7.848 0.00 0.00 H+0 HETATM 165 H UNK 0 1.757 -6.586 -6.593 0.00 0.00 H+0 HETATM 166 H UNK 0 3.729 -3.775 -5.836 0.00 0.00 H+0 HETATM 167 H UNK 0 4.266 -1.173 -6.324 0.00 0.00 H+0 HETATM 168 H UNK 0 3.086 -2.280 -8.876 0.00 0.00 H+0 HETATM 169 H UNK 0 4.680 -1.432 -8.682 0.00 0.00 H+0 HETATM 170 H UNK 0 4.450 -3.060 -7.909 0.00 0.00 H+0 HETATM 171 H UNK 0 1.943 -0.265 -8.075 0.00 0.00 H+0 HETATM 172 H UNK 0 1.689 2.428 -7.196 0.00 0.00 H+0 HETATM 173 H UNK 0 1.919 1.528 -9.445 0.00 0.00 H+0 HETATM 174 H UNK 0 3.582 2.243 -9.593 0.00 0.00 H+0 HETATM 175 H UNK 0 0.916 3.772 -9.208 0.00 0.00 H+0 HETATM 176 H UNK 0 2.099 5.658 -8.836 0.00 0.00 H+0 HETATM 177 H UNK 0 3.697 4.757 -9.133 0.00 0.00 H+0 HETATM 178 H UNK 0 2.749 5.443 -10.451 0.00 0.00 H+0 HETATM 179 H UNK 0 0.855 2.741 -11.234 0.00 0.00 H+0 HETATM 180 H UNK 0 1.408 4.474 -11.504 0.00 0.00 H+0 HETATM 181 H UNK 0 2.575 3.052 -11.614 0.00 0.00 H+0 HETATM 182 H UNK 0 4.487 3.573 -7.326 0.00 0.00 H+0 HETATM 183 H UNK 0 3.151 6.645 -6.368 0.00 0.00 H+0 HETATM 184 H UNK 0 5.419 5.549 -5.304 0.00 0.00 H+0 HETATM 185 H UNK 0 3.843 6.880 -4.057 0.00 0.00 H+0 HETATM 186 H UNK 0 2.283 6.018 -4.135 0.00 0.00 H+0 HETATM 187 H UNK 0 3.371 4.699 -2.852 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.531 -3.949 4.495 0.00 0.00 H+0 HETATM 189 H UNK 0 0.143 -2.770 5.275 0.00 0.00 H+0 HETATM 190 H UNK 0 0.049 -4.847 6.262 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.591 -4.569 7.048 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.617 -2.567 8.171 0.00 0.00 H+0 HETATM 193 H UNK 0 0.981 -2.947 7.474 0.00 0.00 H+0 HETATM 194 H UNK 0 0.883 -5.226 8.641 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.684 -4.689 9.360 0.00 0.00 H+0 HETATM 196 H UNK 0 1.959 -3.933 10.259 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.393 -1.740 11.221 0.00 0.00 H+0 HETATM 198 H UNK 0 2.096 -1.775 11.663 0.00 0.00 H+0 HETATM 199 H UNK 0 0.612 -1.577 12.650 0.00 0.00 H+0 HETATM 200 H UNK 0 0.314 -0.921 6.355 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.813 0.242 7.945 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.913 1.099 6.179 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.939 2.450 6.747 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.447 0.671 4.353 0.00 0.00 H+0 HETATM 205 H UNK 0 0.170 3.235 4.885 0.00 0.00 H+0 HETATM 206 H UNK 0 0.781 1.573 5.092 0.00 0.00 H+0 HETATM 207 H UNK 0 0.252 2.136 3.516 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.838 3.085 3.376 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.258 2.157 4.041 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.424 3.475 5.025 0.00 0.00 H+0 HETATM 211 H UNK 0 0.017 3.150 7.212 0.00 0.00 H+0 HETATM 212 H UNK 0 1.679 2.200 9.376 0.00 0.00 H+0 HETATM 213 H UNK 0 1.257 4.476 9.572 0.00 0.00 H+0 HETATM 214 H UNK 0 2.980 4.201 9.403 0.00 0.00 H+0 HETATM 215 H UNK 0 2.859 5.219 7.031 0.00 0.00 H+0 HETATM 216 H UNK 0 2.849 7.352 7.947 0.00 0.00 H+0 HETATM 217 H UNK 0 3.128 6.369 9.416 0.00 0.00 H+0 HETATM 218 H UNK 0 1.500 6.993 9.056 0.00 0.00 H+0 HETATM 219 H UNK 0 0.738 5.123 6.157 0.00 0.00 H+0 HETATM 220 H UNK 0 -0.104 5.401 7.715 0.00 0.00 H+0 HETATM 221 H UNK 0 0.787 6.741 6.846 0.00 0.00 H+0 HETATM 222 H UNK 0 4.704 3.107 8.317 0.00 0.00 H+0 HETATM 223 H UNK 0 4.684 0.298 7.391 0.00 0.00 H+0 HETATM 224 H UNK 0 4.673 -0.661 5.625 0.00 0.00 H+0 HETATM 225 H UNK 0 5.626 0.130 2.988 0.00 0.00 H+0 HETATM 226 H UNK 0 4.296 -1.864 2.326 0.00 0.00 H+0 HETATM 227 H UNK 0 3.430 -1.824 3.909 0.00 0.00 H+0 HETATM 228 H UNK 0 6.398 -2.464 3.432 0.00 0.00 H+0 HETATM 229 H UNK 0 5.643 -2.293 5.043 0.00 0.00 H+0 HETATM 230 H UNK 0 3.910 -4.099 4.238 0.00 0.00 H+0 HETATM 231 H UNK 0 4.819 -4.175 2.722 0.00 0.00 H+0 HETATM 232 H UNK 0 6.838 -5.018 3.918 0.00 0.00 H+0 HETATM 233 H UNK 0 5.947 -4.906 5.465 0.00 0.00 H+0 HETATM 234 H UNK 0 5.921 -7.001 3.818 0.00 0.00 H+0 HETATM 235 H UNK 0 4.717 -6.665 4.971 0.00 0.00 H+0 HETATM 236 H UNK 0 3.668 -0.422 1.080 0.00 0.00 H+0 HETATM 237 H UNK 0 2.001 2.028 1.325 0.00 0.00 H+0 HETATM 238 H UNK 0 1.843 1.798 -1.117 0.00 0.00 H+0 HETATM 239 H UNK 0 2.750 0.212 -1.051 0.00 0.00 H+0 HETATM 240 H UNK 0 4.663 1.436 0.052 0.00 0.00 H+0 HETATM 241 H UNK 0 5.026 1.276 -2.327 0.00 0.00 H+0 HETATM 242 H UNK 0 3.670 2.347 -2.729 0.00 0.00 H+0 HETATM 243 H UNK 0 5.181 3.032 -2.026 0.00 0.00 H+0 HETATM 244 H UNK 0 3.888 3.266 1.154 0.00 0.00 H+0 HETATM 245 H UNK 0 4.419 4.072 -0.348 0.00 0.00 H+0 HETATM 246 H UNK 0 2.642 3.612 -0.169 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.167 1.707 -0.378 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.330 -0.801 0.895 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.472 0.586 -2.480 0.00 0.00 H+0 HETATM 250 H UNK 0 -0.508 0.509 -3.025 0.00 0.00 H+0 HETATM 251 H UNK 0 -2.936 2.323 -3.536 0.00 0.00 H+0 HETATM 252 H UNK 0 -1.745 2.662 -2.290 0.00 0.00 H+0 HETATM 253 H UNK 0 0.036 2.982 -4.198 0.00 0.00 H+0 HETATM 254 H UNK 0 -2.639 4.439 -4.227 0.00 0.00 H+0 HETATM 255 H UNK 0 -1.366 4.739 -3.033 0.00 0.00 H+0 HETATM 256 H UNK 0 -1.131 5.182 -4.823 0.00 0.00 H+0 HETATM 257 H UNK 0 -1.740 3.705 -6.288 0.00 0.00 H+0 HETATM 258 H UNK 0 -0.717 2.280 -6.361 0.00 0.00 H+0 HETATM 259 H UNK 0 -2.423 2.166 -5.801 0.00 0.00 H+0 HETATM 260 H UNK 0 -3.718 0.197 -5.741 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.028 -1.500 -3.223 0.00 0.00 H+0 HETATM 262 H UNK 0 -2.958 -2.850 -4.969 0.00 0.00 H+0 HETATM 263 H UNK 0 -4.337 -2.418 -6.022 0.00 0.00 H+0 HETATM 264 H UNK 0 -4.665 -3.813 -3.515 0.00 0.00 H+0 HETATM 265 H UNK 0 -7.522 -0.286 -3.739 0.00 0.00 H+0 HETATM 266 H UNK 0 -5.301 1.739 -3.330 0.00 0.00 H+0 HETATM 267 H UNK 0 -7.260 3.103 -2.519 0.00 0.00 H+0 HETATM 268 H UNK 0 -8.297 1.773 -2.986 0.00 0.00 H+0 HETATM 269 H UNK 0 -6.573 3.267 -5.019 0.00 0.00 H+0 HETATM 270 H UNK 0 -8.316 3.605 -4.706 0.00 0.00 H+0 HETATM 271 H UNK 0 -7.108 1.077 -5.818 0.00 0.00 H+0 HETATM 272 H UNK 0 -8.825 1.194 -5.373 0.00 0.00 H+0 HETATM 273 H UNK 0 -8.510 1.580 -7.718 0.00 0.00 H+0 HETATM 274 H UNK 0 -7.181 2.757 -7.425 0.00 0.00 H+0 HETATM 275 H UNK 0 -8.657 4.336 -6.825 0.00 0.00 H+0 HETATM 276 H UNK 0 -9.780 3.416 -7.773 0.00 0.00 H+0 HETATM 277 H UNK 0 -6.495 2.112 0.184 0.00 0.00 H+0 HETATM 278 H UNK 0 -4.021 2.548 -1.454 0.00 0.00 H+0 HETATM 279 H UNK 0 -5.286 4.365 -2.159 0.00 0.00 H+0 HETATM 280 H UNK 0 -4.084 4.907 -0.995 0.00 0.00 H+0 HETATM 281 H UNK 0 -5.887 5.120 0.763 0.00 0.00 H+0 HETATM 282 H UNK 0 -7.068 4.547 -0.521 0.00 0.00 H+0 HETATM 283 H UNK 0 -6.564 6.354 -1.982 0.00 0.00 H+0 HETATM 284 H UNK 0 -5.251 6.957 -0.909 0.00 0.00 H+0 HETATM 285 H UNK 0 -8.239 6.618 -0.119 0.00 0.00 H+0 HETATM 286 H UNK 0 -7.475 8.158 -0.567 0.00 0.00 H+0 HETATM 287 H UNK 0 -5.770 7.230 1.341 0.00 0.00 H+0 HETATM 288 H UNK 0 -7.254 6.508 1.798 0.00 0.00 H+0 HETATM 289 H UNK 0 -2.057 0.878 2.145 0.00 0.00 H+0 HETATM 290 H UNK 0 -4.411 0.330 2.070 0.00 0.00 H+0 HETATM 291 H UNK 0 -4.309 -0.161 0.338 0.00 0.00 H+0 HETATM 292 H UNK 0 -3.360 -1.039 1.652 0.00 0.00 H+0 HETATM 293 H UNK 0 7.188 0.581 7.259 0.00 0.00 H+0 HETATM 294 H UNK 0 6.201 1.937 9.809 0.00 0.00 H+0 HETATM 295 H UNK 0 6.028 0.136 9.459 0.00 0.00 H+0 HETATM 296 H UNK 0 7.613 0.931 9.488 0.00 0.00 H+0 HETATM 297 H UNK 0 6.867 3.395 8.361 0.00 0.00 H+0 HETATM 298 H UNK 0 6.894 3.185 6.561 0.00 0.00 H+0 HETATM 299 H UNK 0 8.267 2.570 7.629 0.00 0.00 H+0 CONECT 1 2 134 135 136 CONECT 2 1 3 137 138 CONECT 3 2 4 5 139 CONECT 4 3 140 141 142 CONECT 5 3 6 42 143 CONECT 6 5 7 144 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 145 CONECT 10 9 11 146 147 CONECT 11 10 12 13 148 CONECT 12 11 149 150 151 CONECT 13 11 152 153 154 CONECT 14 9 15 155 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 156 CONECT 18 17 19 157 158 CONECT 19 18 20 21 159 CONECT 20 19 160 161 162 CONECT 21 19 163 164 165 CONECT 22 17 23 166 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 167 CONECT 26 25 168 169 170 CONECT 27 25 28 171 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 172 CONECT 31 30 32 173 174 CONECT 32 31 33 34 175 CONECT 33 32 176 177 178 CONECT 34 32 179 180 181 CONECT 35 30 36 182 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 183 CONECT 39 38 184 CONECT 40 38 41 185 186 CONECT 41 40 187 CONECT 42 5 43 44 CONECT 43 42 CONECT 44 42 45 188 CONECT 45 44 46 53 189 CONECT 46 45 47 190 191 CONECT 47 46 48 192 193 CONECT 48 47 49 194 195 CONECT 49 48 50 196 CONECT 50 49 51 52 CONECT 51 50 197 CONECT 52 50 198 199 CONECT 53 45 54 55 CONECT 54 53 CONECT 55 53 56 200 CONECT 56 55 57 61 201 CONECT 57 56 58 202 203 CONECT 58 57 59 60 204 CONECT 59 58 205 206 207 CONECT 60 58 208 209 210 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 211 CONECT 64 63 65 69 212 CONECT 65 64 66 213 214 CONECT 66 65 67 68 215 CONECT 67 66 216 217 218 CONECT 68 66 219 220 221 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 222 CONECT 72 71 73 131 223 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 224 CONECT 76 75 77 82 225 CONECT 77 76 78 226 227 CONECT 78 77 79 228 229 CONECT 79 78 80 230 231 CONECT 80 79 81 232 233 CONECT 81 80 234 235 CONECT 82 76 83 84 CONECT 83 82 CONECT 84 82 85 236 CONECT 85 84 86 90 237 CONECT 86 85 87 238 239 CONECT 87 86 88 89 240 CONECT 88 87 241 242 243 CONECT 89 87 244 245 246 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 247 CONECT 93 92 94 129 248 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 249 CONECT 97 96 98 102 250 CONECT 98 97 99 251 252 CONECT 99 98 100 101 253 CONECT 100 99 254 255 256 CONECT 101 99 257 258 259 CONECT 102 97 103 104 CONECT 103 102 CONECT 104 102 105 260 CONECT 105 104 106 108 261 CONECT 106 105 107 262 263 CONECT 107 106 264 CONECT 108 105 109 110 CONECT 109 108 CONECT 110 108 111 265 CONECT 111 110 112 117 266 CONECT 112 111 113 267 268 CONECT 113 112 114 269 270 CONECT 114 113 115 271 272 CONECT 115 114 116 273 274 CONECT 116 115 275 276 CONECT 117 111 118 119 CONECT 118 117 CONECT 119 117 120 277 CONECT 120 119 121 126 278 CONECT 121 120 122 279 280 CONECT 122 121 123 281 282 CONECT 123 122 124 283 284 CONECT 124 123 125 285 286 CONECT 125 124 287 288 CONECT 126 120 127 128 CONECT 127 126 CONECT 128 126 129 CONECT 129 128 130 93 289 CONECT 130 129 290 291 292 CONECT 131 72 132 133 293 CONECT 132 131 294 295 296 CONECT 133 131 297 298 299 CONECT 134 1 CONECT 135 1 CONECT 136 1 CONECT 137 2 CONECT 138 2 CONECT 139 3 CONECT 140 4 CONECT 141 4 CONECT 142 4 CONECT 143 5 CONECT 144 6 CONECT 145 9 CONECT 146 10 CONECT 147 10 CONECT 148 11 CONECT 149 12 CONECT 150 12 CONECT 151 12 CONECT 152 13 CONECT 153 13 CONECT 154 13 CONECT 155 14 CONECT 156 17 CONECT 157 18 CONECT 158 18 CONECT 159 19 CONECT 160 20 CONECT 161 20 CONECT 162 20 CONECT 163 21 CONECT 164 21 CONECT 165 21 CONECT 166 22 CONECT 167 25 CONECT 168 26 CONECT 169 26 CONECT 170 26 CONECT 171 27 CONECT 172 30 CONECT 173 31 CONECT 174 31 CONECT 175 32 CONECT 176 33 CONECT 177 33 CONECT 178 33 CONECT 179 34 CONECT 180 34 CONECT 181 34 CONECT 182 35 CONECT 183 38 CONECT 184 39 CONECT 185 40 CONECT 186 40 CONECT 187 41 CONECT 188 44 CONECT 189 45 CONECT 190 46 CONECT 191 46 CONECT 192 47 CONECT 193 47 CONECT 194 48 CONECT 195 48 CONECT 196 49 CONECT 197 51 CONECT 198 52 CONECT 199 52 CONECT 200 55 CONECT 201 56 CONECT 202 57 CONECT 203 57 CONECT 204 58 CONECT 205 59 CONECT 206 59 CONECT 207 59 CONECT 208 60 CONECT 209 60 CONECT 210 60 CONECT 211 63 CONECT 212 64 CONECT 213 65 CONECT 214 65 CONECT 215 66 CONECT 216 67 CONECT 217 67 CONECT 218 67 CONECT 219 68 CONECT 220 68 CONECT 221 68 CONECT 222 71 CONECT 223 72 CONECT 224 75 CONECT 225 76 CONECT 226 77 CONECT 227 77 CONECT 228 78 CONECT 229 78 CONECT 230 79 CONECT 231 79 CONECT 232 80 CONECT 233 80 CONECT 234 81 CONECT 235 81 CONECT 236 84 CONECT 237 85 CONECT 238 86 CONECT 239 86 CONECT 240 87 CONECT 241 88 CONECT 242 88 CONECT 243 88 CONECT 244 89 CONECT 245 89 CONECT 246 89 CONECT 247 92 CONECT 248 93 CONECT 249 96 CONECT 250 97 CONECT 251 98 CONECT 252 98 CONECT 253 99 CONECT 254 100 CONECT 255 100 CONECT 256 100 CONECT 257 101 CONECT 258 101 CONECT 259 101 CONECT 260 104 CONECT 261 105 CONECT 262 106 CONECT 263 106 CONECT 264 107 CONECT 265 110 CONECT 266 111 CONECT 267 112 CONECT 268 112 CONECT 269 113 CONECT 270 113 CONECT 271 114 CONECT 272 114 CONECT 273 115 CONECT 274 115 CONECT 275 116 CONECT 276 116 CONECT 277 119 CONECT 278 120 CONECT 279 121 CONECT 280 121 CONECT 281 122 CONECT 282 122 CONECT 283 123 CONECT 284 123 CONECT 285 124 CONECT 286 124 CONECT 287 125 CONECT 288 125 CONECT 289 129 CONECT 290 130 CONECT 291 130 CONECT 292 130 CONECT 293 131 CONECT 294 132 CONECT 295 132 CONECT 296 132 CONECT 297 133 CONECT 298 133 CONECT 299 133 MASTER 0 0 0 0 0 0 0 0 299 0 598 0 END SMILES for NP0018071 (Paenialvin A)[H]OC([H])([H])[C@@]([H])(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)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([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[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0018071 (Paenialvin A)InChI=1S/C90H166N22O21/c1-21-54(18)71(111-82(125)66(42-51(12)13)106-78(121)62(38-47(4)5)102-73(116)55(19)97-77(120)61(37-46(2)3)107-85(128)69(115)45-114)87(130)100-59(32-28-36-96-90(94)95)76(119)103-63(39-48(6)7)79(122)105-65(41-50(10)11)81(124)110-70(53(16)17)86(129)99-58(30-23-26-34-92)75(118)104-67(43-52(14)15)83(126)112-72-56(20)133-89(132)60(31-24-27-35-93)101-74(117)57(29-22-25-33-91)98-84(127)68(44-113)109-80(123)64(40-49(8)9)108-88(72)131/h46-72,113-115H,21-45,91-93H2,1-20H3,(H,97,120)(H,98,127)(H,99,129)(H,100,130)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,122)(H,106,121)(H,107,128)(H,108,131)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54-,55-,56+,57+,58+,59-,60+,61+,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72+/m1/s1 3D Structure for NP0018071 (Paenialvin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C90H166N22O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1892.4510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1891.25979 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-6-amino-N-[(1S)-1-{[(3S,6S,9R,12R,15S,16S)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-6-amino-N-[(1S)-1-{[(3S,6S,9R,12R,15S,16S)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@H](NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](C)NC(=O)C(CC(C)C)NC(=O)C(O)CO)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@H](C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N[C@H]1C(C)OC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)[C@@H](CO)NC(=O)C(CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H166N22O21/c1-21-54(18)71(111-82(125)66(42-51(12)13)106-78(121)62(38-47(4)5)102-73(116)55(19)97-77(120)61(37-46(2)3)107-85(128)69(115)45-114)87(130)100-59(32-28-36-96-90(94)95)76(119)103-63(39-48(6)7)79(122)105-65(41-50(10)11)81(124)110-70(53(16)17)86(129)99-58(30-23-26-34-92)75(118)104-67(43-52(14)15)83(126)112-72-56(20)133-89(132)60(31-24-27-35-93)101-74(117)57(29-22-25-33-91)98-84(127)68(44-113)109-80(123)64(40-49(8)9)108-88(72)131/h46-72,113-115H,21-45,91-93H2,1-20H3,(H,97,120)(H,98,127)(H,99,129)(H,100,130)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,122)(H,106,121)(H,107,128)(H,108,131)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54?,55-,56?,57?,58?,59-,60?,61?,62?,63?,64?,65?,66?,67?,68-,69?,70-,71+,72+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AAYWFUPQOIAEBF-FIFUHQDSSA-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 | NPA021780 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445624 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589552 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
