Showing NP-Card for Palytoxin (NP0021387)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:38:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021387 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Palytoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Palytoxin is also known as PLTX. Palytoxin is found in Trichodesmium sp. It was first documented in 1971 (PMID: 4396320). Based on a literature review a significant number of articles have been published on palytoxin (PMID: 1354900) (PMID: 23442788) (PMID: 26489638) (PMID: 26587298). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021387 (Palytoxin)
Mrv1652307042107593D
409418 0 0 0 0 999 V2000
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M END
3D MOL for NP0021387 (Palytoxin)
RDKit 3D
409418 0 0 0 0 0 0 0 0999 V2000
2.3474 -1.8048 -4.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 -1.2174 -5.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 0.1606 -5.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 0.9257 -6.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.1030 1.4017 5.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2647 2.2915 2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2960 3.8700 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5749 -0.0794 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9278 -0.7703 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3380 -0.7365 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4722 1.8758 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4820 0.3095 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3207 2.5283 -3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0517 2.4992 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8614 3.0191 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9606 4.2895 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6201 4.6236 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3377 4.4648 -3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8940 6.3940 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2550 7.2493 -3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 6.1708 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1890 7.1124 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 4.2189 -5.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9552 6.5315 -5.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2155 6.3529 -4.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0175 4.7196 -7.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0715 3.6370 -6.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 5.5324 -6.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4763 6.8433 -7.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 7.5262 -6.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7936 7.0727 -8.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 3.7115 -7.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 3.7809 -9.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 5.1425 -6.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1486 3.0915 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 3.5828 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 1.2857 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 0.2697 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -1.9300 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -1.7348 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6840 -1.5968 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6099 0.1954 3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1342 0.7855 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1583 2.5646 3.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8364 -4.9442 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
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186409 1 0
M END
3D SDF for NP0021387 (Palytoxin)
Mrv1652307042107593D
409418 0 0 0 0 999 V2000
2.3474 -1.8048 -4.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 -1.2174 -5.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 0.1606 -5.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 0.9257 -6.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 0.5496 -7.5009 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8116 1.1072 -7.5661 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9559 2.4606 -7.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5403 0.3098 -8.6294 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0016 -1.0525 -8.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 0.0938 -8.4090 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6885 1.2888 -8.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -0.6644 -7.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6288 -1.0792 -6.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 -2.4038 -6.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 -3.0453 -6.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0724 -4.3637 -6.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 -5.2034 -6.3042 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9097 -4.8051 -5.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 -6.6370 -5.9773 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8932 -7.4949 -6.0042 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9897 -7.0582 -5.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 -7.6246 -5.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7782 -7.6881 -4.1704 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1830 -8.4762 -2.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5337 -9.7545 -3.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 -8.9069 -2.2453 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2329 -10.1067 -1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -8.0247 -1.3611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3958 -7.5623 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7112 -6.8123 0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -6.3169 1.4362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1147 -5.2093 1.7818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1259 -5.0735 3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 -3.8008 1.3956 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6773 -2.9603 1.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 -3.4357 2.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0494 -2.0766 2.1271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1207 -1.8078 3.1719 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0359 -2.9079 2.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 -0.5886 2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 0.5540 3.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 1.6948 3.2500 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7708 2.8350 2.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5578 2.2178 4.2929 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2635 3.3242 3.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4841 1.4328 5.1139 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0151 0.3948 6.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3594 -0.6368 5.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0600 -0.2991 6.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 -1.3208 7.3859 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0268 -2.6036 7.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1141 -3.6758 8.0608 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8462 -4.8822 8.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9654 -3.8536 7.1141 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9273 -4.9024 7.5807 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9007 -4.8489 6.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7062 -5.6798 6.5792 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8369 -5.3982 7.7905 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4482 -3.9235 7.8298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4844 -3.5840 8.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7485 -2.1000 9.0426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4996 -1.3320 9.3417 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3770 -0.1935 10.2894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2386 -0.4059 11.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 0.1991 10.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9896 -0.4689 9.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3853 -0.2920 10.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 -1.8716 9.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6315 -0.2618 8.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3508 0.5662 7.3972 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5020 2.0128 7.6199 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2101 2.7881 7.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4229 -1.0083 -4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -0.2765 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4533 -3.5586 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6521 -1.6481 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 -2.7695 -3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3147 -0.5392 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 -2.5000 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 -4.7835 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 -4.5888 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7483 -4.7214 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 -2.6295 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8398 -1.0924 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 -1.1345 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0899 0.1061 -4.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9992 0.7601 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9974 2.8724 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5226 1.3962 -4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2021 3.4793 -5.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3643 4.2515 -3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 4.3981 -4.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0312 2.8269 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0887 1.6748 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 4.5929 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 2.9806 -3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 4.6461 -3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 2.9298 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 1.0355 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 1.2948 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0186 1.3734 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 3.8648 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4951 1.2486 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 1.8589 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 3.0915 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 3.5828 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 1.2857 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 0.2697 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -1.9300 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -1.7348 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6840 -1.5968 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 -2.1848 3.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 0.1954 3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1342 0.7855 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1583 2.5646 3.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 2.3013 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0435 -0.8337 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5830 0.1357 -4.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1052 -3.0427 -4.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2053 -2.5532 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6374 -3.4209 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8364 -4.9442 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
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12 13 1 0 0 0 0
13 14 2 0 0 0 0
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15 16 2 0 0 0 0
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44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 0 0 0
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54 55 1 0 0 0 0
55 56 1 0 0 0 0
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108109 1 0 0 0 0
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110111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
90118 1 0 0 0 0
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118120 1 0 0 0 0
120121 1 0 0 0 0
120122 1 0 0 0 0
122123 1 0 0 0 0
69124 1 0 0 0 0
50125 1 0 0 0 0
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129130 1 0 0 0 0
31131 1 0 0 0 0
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140141 1 0 0 0 0
2142 1 0 0 0 0
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150151 1 0 0 0 0
150152 1 0 0 0 0
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153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 2 0 0 0 0
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158160 1 0 0 0 0
160161 1 0 0 0 0
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169180 1 0 0 0 0
155181 1 0 0 0 0
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140 20 1 0 0 0 0
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134 29 1 0 0 0 0
168163 1 0 0 0 0
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180165 1 0 0 0 0
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122 88 1 0 0 0 0
124 61 1 0 0 0 0
1187 1 0 0 0 0
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10197 1 6 0 0 0
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12199 1 0 0 0 0
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13201 1 0 0 0 0
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22210 1 6 0 0 0
23211 1 0 0 0 0
23212 1 0 0 0 0
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25214 1 0 0 0 0
26215 1 6 0 0 0
27216 1 0 0 0 0
28217 1 0 0 0 0
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29219 1 1 0 0 0
31220 1 6 0 0 0
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33222 1 0 0 0 0
34223 1 6 0 0 0
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36225 1 0 0 0 0
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110323 1 0 0 0 0
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115327 1 0 0 0 0
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116329 1 0 0 0 0
116330 1 0 0 0 0
117331 1 0 0 0 0
118332 1 6 0 0 0
119333 1 0 0 0 0
120334 1 1 0 0 0
121335 1 0 0 0 0
122336 1 6 0 0 0
123337 1 0 0 0 0
125338 1 1 0 0 0
126339 1 0 0 0 0
127340 1 1 0 0 0
128341 1 0 0 0 0
129342 1 6 0 0 0
130343 1 0 0 0 0
131344 1 0 0 0 0
131345 1 0 0 0 0
132346 1 6 0 0 0
133347 1 0 0 0 0
134348 1 1 0 0 0
135349 1 0 0 0 0
136350 1 1 0 0 0
137351 1 0 0 0 0
138352 1 6 0 0 0
139353 1 0 0 0 0
140354 1 6 0 0 0
141355 1 0 0 0 0
142356 1 0 0 0 0
142357 1 0 0 0 0
143358 1 0 0 0 0
143359 1 0 0 0 0
144360 1 6 0 0 0
145361 1 0 0 0 0
146362 1 1 0 0 0
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148364 1 6 0 0 0
149365 1 0 0 0 0
150366 1 1 0 0 0
151367 1 0 0 0 0
151368 1 0 0 0 0
151369 1 0 0 0 0
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153372 1 1 0 0 0
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156374 1 0 0 0 0
157375 1 0 0 0 0
158376 1 6 0 0 0
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160378 1 1 0 0 0
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162380 1 0 0 0 0
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167388 1 1 0 0 0
169389 1 1 0 0 0
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170391 1 0 0 0 0
171392 1 0 0 0 0
171393 1 0 0 0 0
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174395 1 6 0 0 0
175396 1 0 0 0 0
175397 1 0 0 0 0
176398 1 0 0 0 0
176399 1 0 0 0 0
177400 1 0 0 0 0
177401 1 0 0 0 0
178402 1 1 0 0 0
179403 1 0 0 0 0
181404 1 1 0 0 0
182405 1 0 0 0 0
183406 1 6 0 0 0
184407 1 0 0 0 0
185408 1 1 0 0 0
186409 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021387
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]6([H])O[C@@]7([H])C([H])([H])[C@]([H])(O[C@]7([H])C([H])([H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]7([H])O[H])C6([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1
> <INCHI_KEY>
CWODDUGJZSCNGB-HQNRRURTSA-N
> <FORMULA>
C129H223N3O54
> <MOLECULAR_WEIGHT>
2680.17
> <EXACT_MASS>
2678.479593673
> <JCHEM_ACCEPTOR_COUNT>
55
> <JCHEM_ATOM_COUNT>
409
> <JCHEM_AVERAGE_POLARIZABILITY>
279.18387115418403
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
45
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide
> <JCHEM_LOGP>
-12.240402887293776
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.274622489114321
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.926485506301233
> <JCHEM_PKA_STRONGEST_BASIC>
9.171414532048834
> <JCHEM_POLAR_SURFACE_AREA>
1026.1800000000005
> <JCHEM_REFRACTIVITY>
667.702400000001
> <JCHEM_ROTATABLE_BOND_COUNT>
80
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021387 (Palytoxin)
RDKit 3D
409418 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0021387 (Palytoxin)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 2.347 -1.805 -4.293 0.00 0.00 C+0 HETATM 2 C UNK 0 1.612 -1.217 -5.255 0.00 0.00 C+0 HETATM 3 C UNK 0 1.972 0.161 -5.550 0.00 0.00 C+0 HETATM 4 C UNK 0 1.510 0.926 -6.500 0.00 0.00 C+0 HETATM 5 C UNK 0 0.547 0.550 -7.501 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.812 1.107 -7.566 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.956 2.461 -7.703 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.540 0.310 -8.629 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.002 -1.052 -8.566 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.022 0.094 -8.409 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.688 1.289 -8.433 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.231 -0.664 -7.107 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.629 -1.079 -6.867 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.783 -2.404 -6.700 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.034 -3.045 -6.457 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.072 -4.364 -6.272 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.851 -5.203 -6.304 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.910 -4.805 -5.355 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.179 -6.637 -5.977 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.893 -7.495 -6.004 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.990 -7.058 -5.088 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.771 -7.625 -5.239 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.778 -7.688 -4.170 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.183 -8.476 -2.904 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.534 -9.755 -3.539 0.00 0.00 O+0 HETATM 26 C UNK 0 0.133 -8.907 -2.245 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.233 -10.107 -1.513 0.00 0.00 O+0 HETATM 28 C UNK 0 0.858 -8.025 -1.361 0.00 0.00 C+0 HETATM 29 C UNK 0 0.396 -7.562 -0.066 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.711 -6.812 0.124 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.783 -6.317 1.436 0.00 0.00 C+0 HETATM 32 C UNK 0 0.115 -5.209 1.782 0.00 0.00 C+0 HETATM 33 O UNK 0 0.126 -5.074 3.220 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.397 -3.801 1.396 0.00 0.00 C+0 HETATM 35 O UNK 0 0.677 -2.960 1.797 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.494 -3.436 2.409 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.049 -2.077 2.127 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.121 -1.808 3.172 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.036 -2.908 2.982 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.901 -0.589 2.905 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.833 0.554 3.607 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.666 1.695 3.250 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.771 2.835 2.687 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.558 2.218 4.293 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.263 3.324 3.686 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.484 1.433 5.114 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.015 0.395 6.035 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.359 -0.637 5.385 0.00 0.00 O+0 HETATM 49 O UNK 0 -7.060 -0.299 6.745 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.293 -1.321 7.386 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.027 -2.604 7.443 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.114 -3.676 8.061 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.846 -4.882 8.152 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.965 -3.854 7.114 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.927 -4.902 7.581 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.901 -4.849 6.468 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.706 -5.680 6.579 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.837 -5.398 7.790 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.448 -3.924 7.830 0.00 0.00 C+0 HETATM 60 C UNK 0 0.484 -3.584 8.945 0.00 0.00 C+0 HETATM 61 C UNK 0 0.749 -2.100 9.043 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.500 -1.332 9.342 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.377 -0.194 10.289 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.239 -0.406 11.535 0.00 0.00 C+0 HETATM 65 C UNK 0 1.001 0.199 10.714 0.00 0.00 C+0 HETATM 66 C UNK 0 1.990 -0.469 9.753 0.00 0.00 C+0 HETATM 67 C UNK 0 3.385 -0.292 10.209 0.00 0.00 C+0 HETATM 68 O UNK 0 1.703 -1.872 9.998 0.00 0.00 O+0 HETATM 69 C UNK 0 1.632 -0.262 8.365 0.00 0.00 C+0 HETATM 70 C UNK 0 2.351 0.566 7.397 0.00 0.00 C+0 HETATM 71 C UNK 0 2.502 2.013 7.620 0.00 0.00 C+0 HETATM 72 C UNK 0 1.210 2.788 7.817 0.00 0.00 C+0 HETATM 73 C UNK 0 3.604 2.551 8.439 0.00 0.00 C+0 HETATM 74 C UNK 0 5.006 2.264 7.937 0.00 0.00 C+0 HETATM 75 C UNK 0 5.250 2.925 6.610 0.00 0.00 C+0 HETATM 76 C UNK 0 6.661 2.661 6.076 0.00 0.00 C+0 HETATM 77 C UNK 0 6.747 3.404 4.781 0.00 0.00 C+0 HETATM 78 C UNK 0 8.021 3.306 4.022 0.00 0.00 C+0 HETATM 79 O UNK 0 9.096 3.760 4.757 0.00 0.00 O+0 HETATM 80 C UNK 0 8.276 1.955 3.429 0.00 0.00 C+0 HETATM 81 O UNK 0 8.591 1.017 4.360 0.00 0.00 O+0 HETATM 82 C UNK 0 9.320 1.991 2.298 0.00 0.00 C+0 HETATM 83 O UNK 0 8.866 2.993 1.421 0.00 0.00 O+0 HETATM 84 C UNK 0 9.306 0.648 1.664 0.00 0.00 C+0 HETATM 85 O UNK 0 8.020 0.209 1.281 0.00 0.00 O+0 HETATM 86 C UNK 0 10.184 0.442 0.481 0.00 0.00 C+0 HETATM 87 O UNK 0 11.476 0.876 0.579 0.00 0.00 O+0 HETATM 88 C UNK 0 9.562 0.626 -0.864 0.00 0.00 C+0 HETATM 89 O UNK 0 9.550 1.913 -1.325 0.00 0.00 O+0 HETATM 90 C UNK 0 8.740 2.037 -2.474 0.00 0.00 C+0 HETATM 91 C UNK 0 7.586 2.937 -2.012 0.00 0.00 C+0 HETATM 92 C UNK 0 8.113 4.294 -1.611 0.00 0.00 C+0 HETATM 93 O UNK 0 7.108 5.136 -1.085 0.00 0.00 O+0 HETATM 94 C UNK 0 8.611 5.025 -2.896 0.00 0.00 C+0 HETATM 95 O UNK 0 9.190 6.208 -2.378 0.00 0.00 O+0 HETATM 96 C UNK 0 7.395 5.456 -3.634 0.00 0.00 C+0 HETATM 97 C UNK 0 6.564 6.504 -2.987 0.00 0.00 C+0 HETATM 98 C UNK 0 7.016 4.969 -4.821 0.00 0.00 C+0 HETATM 99 C UNK 0 5.768 5.509 -5.424 0.00 0.00 C+0 HETATM 100 O UNK 0 4.737 5.538 -4.472 0.00 0.00 O+0 HETATM 101 C UNK 0 5.257 4.692 -6.597 0.00 0.00 C+0 HETATM 102 C UNK 0 3.994 5.409 -7.046 0.00 0.00 C+0 HETATM 103 C UNK 0 4.403 6.824 -7.464 0.00 0.00 C+0 HETATM 104 C UNK 0 3.239 4.719 -8.132 0.00 0.00 C+0 HETATM 105 O UNK 0 3.993 4.609 -9.269 0.00 0.00 O+0 HETATM 106 C UNK 0 1.968 5.490 -8.412 0.00 0.00 C+0 HETATM 107 O UNK 0 1.702 5.998 -9.511 0.00 0.00 O+0 HETATM 108 N UNK 0 1.092 5.594 -7.324 0.00 0.00 N+0 HETATM 109 C UNK 0 -0.155 6.265 -7.313 0.00 0.00 C+0 HETATM 110 C UNK 0 -0.318 7.269 -6.458 0.00 0.00 C+0 HETATM 111 C UNK 0 -1.523 8.048 -6.317 0.00 0.00 C+0 HETATM 112 O UNK 0 -2.525 7.783 -7.036 0.00 0.00 O+0 HETATM 113 N UNK 0 -1.592 9.114 -5.365 0.00 0.00 N+0 HETATM 114 C UNK 0 -2.729 9.939 -5.121 0.00 0.00 C+0 HETATM 115 C UNK 0 -3.169 10.685 -6.336 0.00 0.00 C+0 HETATM 116 C UNK 0 -4.391 11.546 -5.995 0.00 0.00 C+0 HETATM 117 O UNK 0 -4.021 12.440 -4.987 0.00 0.00 O+0 HETATM 118 C UNK 0 8.192 0.771 -3.003 0.00 0.00 C+0 HETATM 119 O UNK 0 6.954 0.411 -2.474 0.00 0.00 O+0 HETATM 120 C UNK 0 9.148 -0.382 -3.067 0.00 0.00 C+0 HETATM 121 O UNK 0 9.821 -0.399 -4.316 0.00 0.00 O+0 HETATM 122 C UNK 0 10.148 -0.296 -1.938 0.00 0.00 C+0 HETATM 123 O UNK 0 10.322 -1.574 -1.399 0.00 0.00 O+0 HETATM 124 O UNK 0 1.403 -1.592 7.901 0.00 0.00 O+0 HETATM 125 C UNK 0 -6.026 -0.697 8.766 0.00 0.00 C+0 HETATM 126 O UNK 0 -7.198 -0.741 9.474 0.00 0.00 O+0 HETATM 127 C UNK 0 -5.604 0.747 8.516 0.00 0.00 C+0 HETATM 128 O UNK 0 -4.573 1.036 9.404 0.00 0.00 O+0 HETATM 129 C UNK 0 -5.078 0.937 7.109 0.00 0.00 C+0 HETATM 130 O UNK 0 -3.793 0.380 6.996 0.00 0.00 O+0 HETATM 131 C UNK 0 -0.731 -7.351 2.508 0.00 0.00 C+0 HETATM 132 C UNK 0 0.539 -8.208 2.281 0.00 0.00 C+0 HETATM 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227 H UNK 0 -2.474 -1.918 1.141 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.272 -1.282 2.314 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.724 -1.890 4.168 0.00 0.00 H+0 HETATM 230 H UNK 0 -4.361 -2.910 2.057 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.597 -0.597 2.064 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.123 0.562 4.415 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.327 1.449 2.359 0.00 0.00 H+0 HETATM 234 H UNK 0 -4.270 3.278 1.818 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.853 2.318 2.341 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.560 3.551 3.507 0.00 0.00 H+0 HETATM 237 H UNK 0 -4.931 2.823 5.069 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.539 3.910 3.360 0.00 0.00 H+0 HETATM 239 H UNK 0 -7.289 0.995 4.414 0.00 0.00 H+0 HETATM 240 H UNK 0 -7.059 2.196 5.758 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.034 -1.133 4.828 0.00 0.00 H+0 HETATM 242 H UNK 0 -5.316 -1.439 6.946 0.00 0.00 H+0 HETATM 243 H UNK 0 -7.238 -2.919 6.389 0.00 0.00 H+0 HETATM 244 H UNK 0 -7.992 -2.561 7.982 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.807 -3.360 9.050 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.246 -5.120 7.270 0.00 0.00 H+0 HETATM 247 H UNK 0 -5.365 -4.239 6.127 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.420 -2.935 6.844 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.412 -5.870 7.685 0.00 0.00 H+0 HETATM 250 H UNK 0 -3.427 -4.581 8.509 0.00 0.00 H+0 HETATM 251 H UNK 0 -2.575 -3.760 6.445 0.00 0.00 H+0 HETATM 252 H UNK 0 -3.466 -5.079 5.527 0.00 0.00 H+0 HETATM 253 H UNK 0 -1.960 -6.766 6.573 0.00 0.00 H+0 HETATM 254 H UNK 0 -1.022 -5.474 5.697 0.00 0.00 H+0 HETATM 255 H UNK 0 0.071 -6.026 7.786 0.00 0.00 H+0 HETATM 256 H UNK 0 -1.452 -5.669 8.677 0.00 0.00 H+0 HETATM 257 H UNK 0 -1.392 -3.366 8.023 0.00 0.00 H+0 HETATM 258 H UNK 0 -0.060 -3.591 6.858 0.00 0.00 H+0 HETATM 259 H UNK 0 0.063 -3.893 9.906 0.00 0.00 H+0 HETATM 260 H UNK 0 1.439 -4.098 8.757 0.00 0.00 H+0 HETATM 261 H UNK 0 -1.192 -2.092 9.836 0.00 0.00 H+0 HETATM 262 H UNK 0 -1.071 -1.008 8.446 0.00 0.00 H+0 HETATM 263 H UNK 0 -0.830 0.731 9.811 0.00 0.00 H+0 HETATM 264 H UNK 0 -2.277 -0.581 11.232 0.00 0.00 H+0 HETATM 265 H UNK 0 -1.193 0.526 12.119 0.00 0.00 H+0 HETATM 266 H UNK 0 -0.847 -1.246 12.152 0.00 0.00 H+0 HETATM 267 H UNK 0 1.220 -0.128 11.752 0.00 0.00 H+0 HETATM 268 H UNK 0 1.163 1.286 10.662 0.00 0.00 H+0 HETATM 269 H UNK 0 4.095 -0.224 9.379 0.00 0.00 H+0 HETATM 270 H UNK 0 3.508 0.517 10.980 0.00 0.00 H+0 HETATM 271 H UNK 0 3.705 -1.216 10.775 0.00 0.00 H+0 HETATM 272 H UNK 0 0.516 0.120 8.402 0.00 0.00 H+0 HETATM 273 H UNK 0 1.788 0.455 6.404 0.00 0.00 H+0 HETATM 274 H UNK 0 3.367 0.169 7.124 0.00 0.00 H+0 HETATM 275 H UNK 0 2.788 2.447 6.531 0.00 0.00 H+0 HETATM 276 H UNK 0 0.484 2.501 7.044 0.00 0.00 H+0 HETATM 277 H UNK 0 0.829 2.755 8.841 0.00 0.00 H+0 HETATM 278 H UNK 0 1.446 3.876 7.625 0.00 0.00 H+0 HETATM 279 H UNK 0 3.509 2.391 9.528 0.00 0.00 H+0 HETATM 280 H UNK 0 3.522 3.716 8.387 0.00 0.00 H+0 HETATM 281 H UNK 0 5.693 2.783 8.675 0.00 0.00 H+0 HETATM 282 H UNK 0 5.274 1.208 7.958 0.00 0.00 H+0 HETATM 283 H UNK 0 4.507 2.743 5.846 0.00 0.00 H+0 HETATM 284 H UNK 0 5.219 4.036 6.815 0.00 0.00 H+0 HETATM 285 H UNK 0 7.361 3.104 6.793 0.00 0.00 H+0 HETATM 286 H UNK 0 6.750 1.579 5.932 0.00 0.00 H+0 HETATM 287 H UNK 0 6.608 4.496 5.050 0.00 0.00 H+0 HETATM 288 H UNK 0 5.856 3.187 4.144 0.00 0.00 H+0 HETATM 289 H UNK 0 7.878 4.040 3.140 0.00 0.00 H+0 HETATM 290 H UNK 0 9.031 3.354 5.657 0.00 0.00 H+0 HETATM 291 H UNK 0 7.324 1.702 2.870 0.00 0.00 H+0 HETATM 292 H UNK 0 9.103 1.402 5.096 0.00 0.00 H+0 HETATM 293 H UNK 0 10.265 2.292 2.724 0.00 0.00 H+0 HETATM 294 H UNK 0 9.296 3.870 1.645 0.00 0.00 H+0 HETATM 295 H UNK 0 9.575 -0.079 2.502 0.00 0.00 H+0 HETATM 296 H UNK 0 7.928 -0.770 1.335 0.00 0.00 H+0 HETATM 297 H UNK 0 10.338 -0.737 0.503 0.00 0.00 H+0 HETATM 298 H UNK 0 11.472 1.876 0.709 0.00 0.00 H+0 HETATM 299 H UNK 0 8.482 0.310 -0.812 0.00 0.00 H+0 HETATM 300 H UNK 0 9.321 2.528 -3.289 0.00 0.00 H+0 HETATM 301 H UNK 0 7.052 2.499 -1.171 0.00 0.00 H+0 HETATM 302 H UNK 0 6.861 3.019 -2.860 0.00 0.00 H+0 HETATM 303 H UNK 0 8.961 4.290 -0.937 0.00 0.00 H+0 HETATM 304 H UNK 0 6.620 4.624 -0.379 0.00 0.00 H+0 HETATM 305 H UNK 0 9.338 4.465 -3.430 0.00 0.00 H+0 HETATM 306 H UNK 0 8.894 6.394 -1.457 0.00 0.00 H+0 HETATM 307 H UNK 0 6.255 7.249 -3.758 0.00 0.00 H+0 HETATM 308 H UNK 0 5.676 6.171 -2.474 0.00 0.00 H+0 HETATM 309 H UNK 0 7.189 7.112 -2.275 0.00 0.00 H+0 HETATM 310 H UNK 0 7.612 4.219 -5.287 0.00 0.00 H+0 HETATM 311 H UNK 0 5.955 6.532 -5.778 0.00 0.00 H+0 HETATM 312 H UNK 0 4.215 6.353 -4.617 0.00 0.00 H+0 HETATM 313 H UNK 0 6.018 4.720 -7.400 0.00 0.00 H+0 HETATM 314 H UNK 0 5.072 3.637 -6.347 0.00 0.00 H+0 HETATM 315 H UNK 0 3.297 5.532 -6.182 0.00 0.00 H+0 HETATM 316 H UNK 0 5.476 6.843 -7.750 0.00 0.00 H+0 HETATM 317 H UNK 0 4.177 7.526 -6.665 0.00 0.00 H+0 HETATM 318 H UNK 0 3.794 7.073 -8.378 0.00 0.00 H+0 HETATM 319 H UNK 0 2.873 3.712 -7.824 0.00 0.00 H+0 HETATM 320 H UNK 0 3.814 3.781 -9.793 0.00 0.00 H+0 HETATM 321 H UNK 0 1.321 5.143 -6.376 0.00 0.00 H+0 HETATM 322 H UNK 0 -0.980 6.014 -7.947 0.00 0.00 H+0 HETATM 323 H UNK 0 0.530 7.520 -5.812 0.00 0.00 H+0 HETATM 324 H UNK 0 -0.726 9.293 -4.806 0.00 0.00 H+0 HETATM 325 H UNK 0 -3.580 9.347 -4.713 0.00 0.00 H+0 HETATM 326 H UNK 0 -2.478 10.710 -4.345 0.00 0.00 H+0 HETATM 327 H UNK 0 -2.371 11.370 -6.677 0.00 0.00 H+0 HETATM 328 H UNK 0 -3.417 9.991 -7.151 0.00 0.00 H+0 HETATM 329 H UNK 0 -5.220 10.926 -5.592 0.00 0.00 H+0 HETATM 330 H UNK 0 -4.740 12.131 -6.861 0.00 0.00 H+0 HETATM 331 H UNK 0 -4.071 11.980 -4.131 0.00 0.00 H+0 HETATM 332 H UNK 0 7.930 0.994 -4.103 0.00 0.00 H+0 HETATM 333 H UNK 0 6.405 -0.109 -3.107 0.00 0.00 H+0 HETATM 334 H UNK 0 8.615 -1.351 -3.020 0.00 0.00 H+0 HETATM 335 H UNK 0 9.160 -0.687 -4.978 0.00 0.00 H+0 HETATM 336 H UNK 0 11.105 0.114 -2.302 0.00 0.00 H+0 HETATM 337 H UNK 0 9.482 -1.950 -1.067 0.00 0.00 H+0 HETATM 338 H UNK 0 -5.229 -1.273 9.261 0.00 0.00 H+0 HETATM 339 H UNK 0 -7.196 -1.536 10.059 0.00 0.00 H+0 HETATM 340 H UNK 0 -6.486 1.393 8.636 0.00 0.00 H+0 HETATM 341 H UNK 0 -4.861 1.088 10.330 0.00 0.00 H+0 HETATM 342 H UNK 0 -4.977 2.025 6.944 0.00 0.00 H+0 HETATM 343 H UNK 0 -3.461 0.078 7.870 0.00 0.00 H+0 HETATM 344 H UNK 0 -0.758 -6.903 3.491 0.00 0.00 H+0 HETATM 345 H UNK 0 -1.593 -8.046 2.338 0.00 0.00 H+0 HETATM 346 H UNK 0 1.369 -7.491 2.301 0.00 0.00 H+0 HETATM 347 H UNK 0 1.278 -9.866 2.917 0.00 0.00 H+0 HETATM 348 H UNK 0 -0.744 -9.173 0.922 0.00 0.00 H+0 HETATM 349 H UNK 0 2.132 -9.459 1.083 0.00 0.00 H+0 HETATM 350 H UNK 0 -1.093 -5.947 -6.507 0.00 0.00 H+0 HETATM 351 H UNK 0 0.118 -8.341 -7.313 0.00 0.00 H+0 HETATM 352 H UNK 0 -1.553 -8.441 -8.086 0.00 0.00 H+0 HETATM 353 H UNK 0 -0.869 -6.562 -8.963 0.00 0.00 H+0 HETATM 354 H UNK 0 -3.993 -6.965 -8.100 0.00 0.00 H+0 HETATM 355 H UNK 0 -3.448 -9.683 -7.221 0.00 0.00 H+0 HETATM 356 H UNK 0 -0.395 -1.087 -5.952 0.00 0.00 H+0 HETATM 357 H UNK 0 0.493 -2.504 -6.617 0.00 0.00 H+0 HETATM 358 H UNK 0 -1.278 -3.123 -5.133 0.00 0.00 H+0 HETATM 359 H UNK 0 0.301 -3.453 -4.252 0.00 0.00 H+0 HETATM 360 H UNK 0 -1.423 -1.008 -4.019 0.00 0.00 H+0 HETATM 361 H UNK 0 0.302 -0.277 -3.127 0.00 0.00 H+0 HETATM 362 H UNK 0 -1.453 -3.559 -2.449 0.00 0.00 H+0 HETATM 363 H UNK 0 -0.652 -1.648 -1.032 0.00 0.00 H+0 HETATM 364 H UNK 0 -3.278 -2.769 -3.833 0.00 0.00 H+0 HETATM 365 H UNK 0 -3.315 -0.539 -2.027 0.00 0.00 H+0 HETATM 366 H UNK 0 -3.247 -2.500 -0.829 0.00 0.00 H+0 HETATM 367 H UNK 0 -3.862 -4.784 -2.643 0.00 0.00 H+0 HETATM 368 H UNK 0 -2.994 -4.589 -1.129 0.00 0.00 H+0 HETATM 369 H UNK 0 -4.748 -4.721 -1.061 0.00 0.00 H+0 HETATM 370 H UNK 0 -5.547 -2.630 -0.379 0.00 0.00 H+0 HETATM 371 H UNK 0 -4.840 -1.092 -0.834 0.00 0.00 H+0 HETATM 372 H UNK 0 -7.037 -1.135 -1.580 0.00 0.00 H+0 HETATM 373 H UNK 0 -7.090 0.106 -4.635 0.00 0.00 H+0 HETATM 374 H UNK 0 -7.999 0.760 -1.733 0.00 0.00 H+0 HETATM 375 H UNK 0 -6.997 2.872 -2.129 0.00 0.00 H+0 HETATM 376 H UNK 0 -5.523 1.396 -4.423 0.00 0.00 H+0 HETATM 377 H UNK 0 -6.202 3.479 -5.595 0.00 0.00 H+0 HETATM 378 H UNK 0 -5.364 4.252 -3.439 0.00 0.00 H+0 HETATM 379 H UNK 0 -3.650 4.398 -4.652 0.00 0.00 H+0 HETATM 380 H UNK 0 -5.031 2.827 -1.554 0.00 0.00 H+0 HETATM 381 H UNK 0 -4.089 1.675 -2.473 0.00 0.00 H+0 HETATM 382 H UNK 0 -3.475 4.593 -1.688 0.00 0.00 H+0 HETATM 383 H UNK 0 -2.052 2.981 -3.585 0.00 0.00 H+0 HETATM 384 H UNK 0 -1.688 4.646 -3.100 0.00 0.00 H+0 HETATM 385 H UNK 0 0.120 2.930 -2.897 0.00 0.00 H+0 HETATM 386 H UNK 0 -0.317 1.036 -1.285 0.00 0.00 H+0 HETATM 387 H UNK 0 -1.792 1.295 -2.348 0.00 0.00 H+0 HETATM 388 H UNK 0 -2.019 1.373 0.312 0.00 0.00 H+0 HETATM 389 H UNK 0 -1.108 3.865 0.861 0.00 0.00 H+0 HETATM 390 H UNK 0 0.495 1.249 0.477 0.00 0.00 H+0 HETATM 391 H UNK 0 -0.420 1.859 1.852 0.00 0.00 H+0 HETATM 392 H UNK 0 2.149 3.091 0.738 0.00 0.00 H+0 HETATM 393 H UNK 0 1.241 3.583 2.275 0.00 0.00 H+0 HETATM 394 H UNK 0 1.417 1.286 3.071 0.00 0.00 H+0 HETATM 395 H UNK 0 4.390 0.270 1.028 0.00 0.00 H+0 HETATM 396 H UNK 0 3.278 -1.930 1.084 0.00 0.00 H+0 HETATM 397 H UNK 0 2.908 -1.735 2.827 0.00 0.00 H+0 HETATM 398 H UNK 0 5.684 -1.597 1.847 0.00 0.00 H+0 HETATM 399 H UNK 0 5.029 -2.185 3.368 0.00 0.00 H+0 HETATM 400 H UNK 0 3.610 0.195 3.998 0.00 0.00 H+0 HETATM 401 H UNK 0 5.134 0.786 3.145 0.00 0.00 H+0 HETATM 402 H UNK 0 3.158 2.565 3.886 0.00 0.00 H+0 HETATM 403 H UNK 0 4.870 2.301 1.737 0.00 0.00 H+0 HETATM 404 H UNK 0 -9.043 -0.834 -2.603 0.00 0.00 H+0 HETATM 405 H UNK 0 -9.583 0.136 -4.570 0.00 0.00 H+0 HETATM 406 H UNK 0 -8.105 -3.043 -4.463 0.00 0.00 H+0 HETATM 407 H UNK 0 -10.205 -2.553 -3.271 0.00 0.00 H+0 HETATM 408 H UNK 0 -7.637 -3.421 -1.595 0.00 0.00 H+0 HETATM 409 H UNK 0 -6.836 -4.944 -2.841 0.00 0.00 H+0 CONECT 1 2 187 188 CONECT 2 1 3 142 CONECT 3 2 4 189 CONECT 4 3 5 190 CONECT 5 4 6 191 192 CONECT 6 5 7 8 193 CONECT 7 6 194 CONECT 8 6 9 10 195 CONECT 9 8 196 CONECT 10 8 11 12 197 CONECT 11 10 198 CONECT 12 10 13 199 200 CONECT 13 12 14 201 CONECT 14 13 15 202 CONECT 15 14 16 203 CONECT 16 15 17 204 CONECT 17 16 18 19 205 CONECT 18 17 206 CONECT 19 17 20 207 208 CONECT 20 19 21 140 209 CONECT 21 20 22 CONECT 22 21 23 136 210 CONECT 23 22 24 211 212 CONECT 24 23 25 26 213 CONECT 25 24 214 CONECT 26 24 27 28 215 CONECT 27 26 216 CONECT 28 26 29 217 218 CONECT 29 28 30 134 219 CONECT 30 29 31 CONECT 31 30 32 131 220 CONECT 32 31 33 34 221 CONECT 33 32 222 CONECT 34 32 35 36 223 CONECT 35 34 224 CONECT 36 34 37 225 226 CONECT 37 36 38 227 228 CONECT 38 37 39 40 229 CONECT 39 38 230 CONECT 40 38 41 231 CONECT 41 40 42 232 CONECT 42 41 43 44 233 CONECT 43 42 234 235 236 CONECT 44 42 45 46 237 CONECT 45 44 238 CONECT 46 44 47 239 240 CONECT 47 46 48 49 129 CONECT 48 47 241 CONECT 49 47 50 CONECT 50 49 51 125 242 CONECT 51 50 52 243 244 CONECT 52 51 53 54 245 CONECT 53 52 246 CONECT 54 52 55 247 248 CONECT 55 54 56 249 250 CONECT 56 55 57 251 252 CONECT 57 56 58 253 254 CONECT 58 57 59 255 256 CONECT 59 58 60 257 258 CONECT 60 59 61 259 260 CONECT 61 60 62 68 124 CONECT 62 61 63 261 262 CONECT 63 62 64 65 263 CONECT 64 63 264 265 266 CONECT 65 63 66 267 268 CONECT 66 65 67 68 69 CONECT 67 66 269 270 271 CONECT 68 66 61 CONECT 69 66 70 124 272 CONECT 70 69 71 273 274 CONECT 71 70 72 73 275 CONECT 72 71 276 277 278 CONECT 73 71 74 279 280 CONECT 74 73 75 281 282 CONECT 75 74 76 283 284 CONECT 76 75 77 285 286 CONECT 77 76 78 287 288 CONECT 78 77 79 80 289 CONECT 79 78 290 CONECT 80 78 81 82 291 CONECT 81 80 292 CONECT 82 80 83 84 293 CONECT 83 82 294 CONECT 84 82 85 86 295 CONECT 85 84 296 CONECT 86 84 87 88 297 CONECT 87 86 298 CONECT 88 86 89 122 299 CONECT 89 88 90 CONECT 90 89 91 118 300 CONECT 91 90 92 301 302 CONECT 92 91 93 94 303 CONECT 93 92 304 CONECT 94 92 95 96 305 CONECT 95 94 306 CONECT 96 94 97 98 CONECT 97 96 307 308 309 CONECT 98 96 99 310 CONECT 99 98 100 101 311 CONECT 100 99 312 CONECT 101 99 102 313 314 CONECT 102 101 103 104 315 CONECT 103 102 316 317 318 CONECT 104 102 105 106 319 CONECT 105 104 320 CONECT 106 104 107 108 CONECT 107 106 CONECT 108 106 109 321 CONECT 109 108 110 322 CONECT 110 109 111 323 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 114 324 CONECT 114 113 115 325 326 CONECT 115 114 116 327 328 CONECT 116 115 117 329 330 CONECT 117 116 331 CONECT 118 90 119 120 332 CONECT 119 118 333 CONECT 120 118 121 122 334 CONECT 121 120 335 CONECT 122 120 123 88 336 CONECT 123 122 337 CONECT 124 69 61 CONECT 125 50 126 127 338 CONECT 126 125 339 CONECT 127 125 128 129 340 CONECT 128 127 341 CONECT 129 127 130 47 342 CONECT 130 129 343 CONECT 131 31 132 344 345 CONECT 132 131 133 134 346 CONECT 133 132 347 CONECT 134 132 135 29 348 CONECT 135 134 349 CONECT 136 22 137 138 350 CONECT 137 136 351 CONECT 138 136 139 140 352 CONECT 139 138 353 CONECT 140 138 141 20 354 CONECT 141 140 355 CONECT 142 2 143 356 357 CONECT 143 142 144 358 359 CONECT 144 143 145 146 360 CONECT 145 144 361 CONECT 146 144 147 148 362 CONECT 147 146 363 CONECT 148 146 149 150 364 CONECT 149 148 365 CONECT 150 148 151 152 366 CONECT 151 150 367 368 369 CONECT 152 150 153 370 371 CONECT 153 152 154 185 372 CONECT 154 153 155 CONECT 155 154 156 181 373 CONECT 156 155 157 374 CONECT 157 156 158 375 CONECT 158 157 159 160 376 CONECT 159 158 377 CONECT 160 158 161 162 378 CONECT 161 160 379 CONECT 162 160 163 380 381 CONECT 163 162 164 168 382 CONECT 164 163 165 383 384 CONECT 165 164 166 180 385 CONECT 166 165 167 386 387 CONECT 167 166 168 169 388 CONECT 168 167 163 CONECT 169 167 170 180 389 CONECT 170 169 171 390 391 CONECT 171 170 172 392 393 CONECT 172 171 173 178 394 CONECT 173 172 174 CONECT 174 173 175 177 395 CONECT 175 174 176 396 397 CONECT 176 175 398 399 CONECT 177 174 178 400 401 CONECT 178 177 179 172 402 CONECT 179 178 403 CONECT 180 169 165 CONECT 181 155 182 183 404 CONECT 182 181 405 CONECT 183 181 184 185 406 CONECT 184 183 407 CONECT 185 183 186 153 408 CONECT 186 185 409 CONECT 187 1 CONECT 188 1 CONECT 189 3 CONECT 190 4 CONECT 191 5 CONECT 192 5 CONECT 193 6 CONECT 194 7 CONECT 195 8 CONECT 196 9 CONECT 197 10 CONECT 198 11 CONECT 199 12 CONECT 200 12 CONECT 201 13 CONECT 202 14 CONECT 203 15 CONECT 204 16 CONECT 205 17 CONECT 206 18 CONECT 207 19 CONECT 208 19 CONECT 209 20 CONECT 210 22 CONECT 211 23 CONECT 212 23 CONECT 213 24 CONECT 214 25 CONECT 215 26 CONECT 216 27 CONECT 217 28 CONECT 218 28 CONECT 219 29 CONECT 220 31 CONECT 221 32 CONECT 222 33 CONECT 223 34 CONECT 224 35 CONECT 225 36 CONECT 226 36 CONECT 227 37 CONECT 228 37 CONECT 229 38 CONECT 230 39 CONECT 231 40 CONECT 232 41 CONECT 233 42 CONECT 234 43 CONECT 235 43 CONECT 236 43 CONECT 237 44 CONECT 238 45 CONECT 239 46 CONECT 240 46 CONECT 241 48 CONECT 242 50 CONECT 243 51 CONECT 244 51 CONECT 245 52 CONECT 246 53 CONECT 247 54 CONECT 248 54 CONECT 249 55 CONECT 250 55 CONECT 251 56 CONECT 252 56 CONECT 253 57 CONECT 254 57 CONECT 255 58 CONECT 256 58 CONECT 257 59 CONECT 258 59 CONECT 259 60 CONECT 260 60 CONECT 261 62 CONECT 262 62 CONECT 263 63 CONECT 264 64 CONECT 265 64 CONECT 266 64 CONECT 267 65 CONECT 268 65 CONECT 269 67 CONECT 270 67 CONECT 271 67 CONECT 272 69 CONECT 273 70 CONECT 274 70 CONECT 275 71 CONECT 276 72 CONECT 277 72 CONECT 278 72 CONECT 279 73 CONECT 280 73 CONECT 281 74 CONECT 282 74 CONECT 283 75 CONECT 284 75 CONECT 285 76 CONECT 286 76 CONECT 287 77 CONECT 288 77 CONECT 289 78 CONECT 290 79 CONECT 291 80 CONECT 292 81 CONECT 293 82 CONECT 294 83 CONECT 295 84 CONECT 296 85 CONECT 297 86 CONECT 298 87 CONECT 299 88 CONECT 300 90 CONECT 301 91 CONECT 302 91 CONECT 303 92 CONECT 304 93 CONECT 305 94 CONECT 306 95 CONECT 307 97 CONECT 308 97 CONECT 309 97 CONECT 310 98 CONECT 311 99 CONECT 312 100 CONECT 313 101 CONECT 314 101 CONECT 315 102 CONECT 316 103 CONECT 317 103 CONECT 318 103 CONECT 319 104 CONECT 320 105 CONECT 321 108 CONECT 322 109 CONECT 323 110 CONECT 324 113 CONECT 325 114 CONECT 326 114 CONECT 327 115 CONECT 328 115 CONECT 329 116 CONECT 330 116 CONECT 331 117 CONECT 332 118 CONECT 333 119 CONECT 334 120 CONECT 335 121 CONECT 336 122 CONECT 337 123 CONECT 338 125 CONECT 339 126 CONECT 340 127 CONECT 341 128 CONECT 342 129 CONECT 343 130 CONECT 344 131 CONECT 345 131 CONECT 346 132 CONECT 347 133 CONECT 348 134 CONECT 349 135 CONECT 350 136 CONECT 351 137 CONECT 352 138 CONECT 353 139 CONECT 354 140 CONECT 355 141 CONECT 356 142 CONECT 357 142 CONECT 358 143 CONECT 359 143 CONECT 360 144 CONECT 361 145 CONECT 362 146 CONECT 363 147 CONECT 364 148 CONECT 365 149 CONECT 366 150 CONECT 367 151 CONECT 368 151 CONECT 369 151 CONECT 370 152 CONECT 371 152 CONECT 372 153 CONECT 373 155 CONECT 374 156 CONECT 375 157 CONECT 376 158 CONECT 377 159 CONECT 378 160 CONECT 379 161 CONECT 380 162 CONECT 381 162 CONECT 382 163 CONECT 383 164 CONECT 384 164 CONECT 385 165 CONECT 386 166 CONECT 387 166 CONECT 388 167 CONECT 389 169 CONECT 390 170 CONECT 391 170 CONECT 392 171 CONECT 393 171 CONECT 394 172 CONECT 395 174 CONECT 396 175 CONECT 397 175 CONECT 398 176 CONECT 399 176 CONECT 400 177 CONECT 401 177 CONECT 402 178 CONECT 403 179 CONECT 404 181 CONECT 405 182 CONECT 406 183 CONECT 407 184 CONECT 408 185 CONECT 409 186 MASTER 0 0 0 0 0 0 0 0 409 0 836 0 END SMILES for NP0021387 (Palytoxin)[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]6([H])O[C@@]7([H])C([H])([H])[C@]([H])(O[C@]7([H])C([H])([H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]7([H])O[H])C6([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0021387 (Palytoxin)InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1 3D Structure for NP0021387 (Palytoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C129H223N3O54 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2680.1700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2678.47959 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H](C[C@H](O)[C@H](O)C(\C)=C\[C@H](O)C[C@@H](C)[C@H](O)C(=O)N\C=C\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]1O[C@]2(CCCCCCC[C@H](O)C[C@H]3O[C@@](O)(C[C@H](O)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](O)[C@@H](O)[C@@H]4C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]5O[C@@H](C[C@H](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]6O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]7C[C@@H]8C[C@H](O7)[C@@H](CC[C@H]7O[C@H](CN)C[C@H]7O)O8)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)O4)[C@H](O)[C@H](O)[C@H]3O)C[C@@H](C)C[C@@]1(C)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CWODDUGJZSCNGB-HQNRRURTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028658 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9280425 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C16851 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Palytoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11105289 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 146207 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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