Showing NP-Card for amphidinol 17 (NP0035156)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:40:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:05:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035156 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | amphidinol 17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | amphidinol 17 is found in Amphidinium carterae. It was first documented in 2010 (Meng, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0035156 (amphidinol 17)
Mrv1652306202120403D
198199 0 0 0 0 999 V2000
7.6701 0.0803 -3.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7955 1.3899 -3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 2.5469 -4.4882 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8250 2.2454 -5.8407 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3584 1.9244 -5.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 2.5411 -6.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 2.2163 -6.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 2.7448 -7.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 2.3973 -7.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 2.4816 -5.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 2.0787 -5.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4605 3.2899 -5.7226 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9388 2.9957 -5.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5001 1.7932 -5.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 1.4578 -5.2614 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7649 2.5127 -5.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4114 1.0920 -3.8253 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7532 -0.1362 -3.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1869 2.1428 -2.7078 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5637 1.4564 -1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2449 2.2373 -0.3046 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5365 1.3877 0.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9169 0.9789 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 0.1396 1.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2411 0.5196 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7223 -0.7291 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5002 -0.4364 3.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1720 -4.6965 2.2630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0149 -4.4903 3.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0031 -5.5000 2.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 -3.1240 2.9637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3125 -3.1321 1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2062 -0.3984 1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 0.5308 3.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3408 1.7463 2.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0609 0.7785 4.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4423 0.4754 5.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 -0.0618 6.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 0.6372 7.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9993 -0.6985 7.6609 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0090 -1.3508 6.7001 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1560 -2.7342 7.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -0.6921 6.7420 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4028 -1.2501 5.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6023 -2.6480 5.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -0.9342 4.2440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8291 0.4793 4.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9302 -1.5050 3.1311 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4106 -1.1860 3.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4825 -0.9528 1.7492 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9714 -1.7601 0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2271 -2.9814 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -0.9815 -0.8095 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9699 0.0014 -0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 -0.3134 -1.2819 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2469 0.9827 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 -1.2525 -1.2908 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4131 -2.2911 -2.4216 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5178 -3.5208 -2.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1957 -4.3864 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 -3.2657 -1.6503 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.0050 -1.8864 -1.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.9414 -0.5190 -3.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 0.6162 -1.8517 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1944 1.9976 -1.7695 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1439 3.0774 -1.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.9058 4.2107 1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 3.9962 2.4583 S 0 0 1 0 0 6 0 0 0 0 0 0
-3.4335 5.2318 2.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 2.7491 2.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8703 4.3038 -1.5847 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.6057 4.2666 -3.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3119 -0.3058 -4.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9463 -0.6520 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1835 1.6795 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8698 3.2648 -3.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4426 3.0530 -4.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9549 3.1255 -6.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3361 1.4188 -6.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 1.1362 -5.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 3.3158 -7.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 1.4962 -5.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 3.4279 -7.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 2.0792 -7.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 2.8293 -4.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 1.4256 -4.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 1.4817 -6.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 3.8979 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 3.9240 -6.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5744 3.8760 -5.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 0.9225 -5.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 0.5813 -5.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 2.5852 -6.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4833 0.8558 -3.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0493 1.1632 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1094 0.4613 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5960 -2.8614 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8087 -4.3797 3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7449 -3.6203 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7852 -4.8310 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6892 -5.6334 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -4.5863 4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5845 -6.3620 3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -2.9607 3.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 -3.9393 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -1.9715 4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 -0.5950 2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 -1.2925 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 0.3508 3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 1.4037 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 1.1793 4.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 -1.1222 6.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3048 0.4827 6.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 0.0470 5.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 1.0882 7.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 1.3471 6.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 -1.4031 7.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 -0.5385 8.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 -1.3428 5.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 -2.7780 7.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3102 0.3920 6.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8261 -0.8705 7.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 -0.7590 5.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7207 -3.0519 6.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -1.3821 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 0.8836 4.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8192 -2.5970 3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7621 -1.6340 4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5883 -0.1073 3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3870 -0.9516 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 0.0851 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0159 -2.0441 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2138 -1.6991 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7763 0.0089 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 0.7942 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4391 -2.6461 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1625 3.2504 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0780 3.1864 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8165 3.7714 -4.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
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72181 1 0 0 0 0
M END
3D MOL for NP0035156 (amphidinol 17)
RDKit 3D
198199 0 0 0 0 0 0 0 0999 V2000
7.6701 0.0803 -3.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7955 1.3899 -3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 2.5469 -4.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 2.2454 -5.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 1.9244 -5.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 2.5411 -6.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0034 -0.9342 4.2440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8291 0.4793 4.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9302 -1.5050 3.1311 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.3119 -0.3058 -4.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7207 -3.0519 6.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7621 -1.6340 4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5883 -0.1073 3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9601 0.4562 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 0.0089 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 0.7942 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1045 1.6577 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 1.5230 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 -1.7302 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -0.6496 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 -2.6461 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4440 -4.0740 -3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2839 -3.8971 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
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46 44 1 0
39 40 1 0
32 30 1 0
41 42 1 0
53 51 1 0
44 45 1 0
30 29 1 0
48 49 1 0
44 43 2 0
51 52 1 0
30 31 1 0
53 54 1 0
60 58 1 0
55 56 1 0
29 28 1 0
26 27 2 3
43 41 1 0
24 25 1 0
28 26 1 0
22 23 1 0
51 50 1 0
85 86 1 0
26 24 1 0
87 88 1 0
41 39 1 0
15 16 1 0
24 22 1 0
17 18 1 0
22 21 1 0
8 7 2 0
39 38 1 0
7 6 1 0
19 17 1 0
6 5 2 0
36 38 1 0
5 4 1 0
17 15 1 0
4 3 1 0
57 55 1 0
58 59 1 0
15 14 1 0
60 62 1 0
50 48 1 0
60 61 1 0
14 13 2 0
62 63 1 0
62 64 1 0
13 12 1 0
64 65 1 0
48 47 1 0
65 66 1 0
12 11 1 0
66 68 1 0
55 53 1 0
66 67 1 0
11 10 1 0
34 36 1 0
38 83 1 0
68 69 1 0
10 9 2 0
69 70 1 0
83 32 1 0
3 2 1 0
9 8 1 0
2 1 2 3
20 21 1 0
70 71 1 0
32 33 1 0
71 73 1 0
33 34 1 0
73 74 1 0
47 46 1 0
74 75 1 0
36 37 1 0
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58 57 1 0
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34 35 1 0
77 78 1 0
20 19 1 0
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21 84 1 0
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84 85 1 0
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85 87 1 0
79 81 2 0
87 19 1 0
71 72 1 0
60162 1 6
58160 1 1
57158 1 0
57159 1 0
55154 1 6
53152 1 6
51150 1 1
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50149 1 0
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41136 1 1
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38133 1 1
32126 1 6
33127 1 0
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11102 1 0
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10101 1 0
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42137 1 0
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56155 1 0
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27118 1 0
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86196 1 0
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16109 1 0
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7 98 1 0
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61163 1 0
63165 1 0
63166 1 0
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70178 1 0
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73182 1 0
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74185 1 0
75186 1 0
75187 1 0
76188 1 0
76189 1 0
77190 1 0
77191 1 0
82192 1 0
72181 1 0
M END
3D SDF for NP0035156 (amphidinol 17)
Mrv1652306202120403D
198199 0 0 0 0 999 V2000
7.6701 0.0803 -3.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7955 1.3899 -3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 2.5469 -4.4882 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8250 2.2454 -5.8407 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3584 1.9244 -5.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 2.5411 -6.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 2.2163 -6.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 2.7448 -7.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 2.3973 -7.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 2.4816 -5.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 2.0787 -5.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4605 3.2899 -5.7226 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9388 2.9957 -5.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5001 1.7932 -5.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 1.4578 -5.2614 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7649 2.5127 -5.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4114 1.0920 -3.8253 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7532 -0.1362 -3.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1869 2.1428 -2.7078 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5637 1.4564 -1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2449 2.2373 -0.3046 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5365 1.3877 0.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9169 0.9789 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 0.1396 1.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2411 0.5196 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7223 -0.7291 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5002 -0.4364 3.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 -2.0147 2.2733 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0177 -2.2292 3.5038 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1573 -3.5023 3.4361 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4739 -3.6441 4.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1472 -3.5147 2.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1720 -4.6965 2.2630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0149 -4.4903 3.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0031 -5.5000 2.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 -3.1240 2.9637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3125 -3.1321 1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -2.0106 3.0320 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2174 -0.6328 2.6617 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2062 -0.3984 1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 0.5308 3.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3408 1.7463 2.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0609 0.7785 4.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4423 0.4754 5.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 -0.0618 6.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 0.6372 7.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9993 -0.6985 7.6609 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0090 -1.3508 6.7001 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1560 -2.7342 7.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -0.6921 6.7420 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4028 -1.2501 5.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6023 -2.6480 5.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -0.9342 4.2440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8291 0.4793 4.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9302 -1.5050 3.1311 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4106 -1.1860 3.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4825 -0.9528 1.7492 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9714 -1.7601 0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2271 -2.9814 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -0.9815 -0.8095 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9699 0.0014 -0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 -0.3134 -1.2819 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2469 0.9827 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 -1.2525 -1.2908 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4131 -2.2911 -2.4216 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5178 -3.5208 -2.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1957 -4.3864 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 -3.2657 -1.6503 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7460 -2.3088 -2.4857 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0050 -1.8864 -1.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5598 -0.5074 -2.0888 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9414 -0.5190 -3.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 0.6162 -1.8517 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1944 1.9976 -1.7695 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1439 3.0774 -1.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7398 4.4752 -1.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6235 4.6129 -0.0624 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9058 4.2107 1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 3.9962 2.4583 S 0 0 1 0 0 6 0 0 0 0 0 0
-3.4335 5.2318 2.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 2.7491 2.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 3.7711 3.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 -2.2663 2.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0983 3.5095 -0.3110 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8703 4.3038 -1.5847 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5527 4.8719 -1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0178 3.4369 -2.8455 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6057 4.2666 -3.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3119 -0.3058 -4.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9463 -0.6520 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1835 1.6795 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8698 3.2648 -3.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4426 3.0530 -4.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9549 3.1255 -6.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3361 1.4188 -6.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 1.1362 -5.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 3.3158 -7.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 1.4962 -5.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 3.4279 -7.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 2.0792 -7.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 2.8293 -4.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 1.4256 -4.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 1.4817 -6.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 3.8979 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 3.9240 -6.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5744 3.8760 -5.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 0.9225 -5.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 0.5813 -5.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 2.5852 -6.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4833 0.8558 -3.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9704 -0.2115 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 2.3670 -2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1826 2.4950 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3940 2.0241 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0507 0.5917 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 -0.5129 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0493 1.1632 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5778 -1.0966 4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1094 0.4613 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5960 -2.8614 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -2.0133 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 -1.3555 3.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6354 -2.2868 4.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -4.3797 3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1480 -3.6409 5.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7449 -3.6203 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7852 -4.8310 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6892 -5.6334 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -4.5863 4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5845 -6.3620 3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -2.9607 3.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 -3.9393 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -1.9715 4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 -0.5950 2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 -1.2925 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 0.3508 3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 1.4037 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 1.1793 4.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 -1.1222 6.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3048 0.4827 6.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 0.0470 5.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 1.0882 7.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 1.3471 6.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 -1.4031 7.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 -0.5385 8.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 -1.3428 5.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 -2.7780 7.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3102 0.3920 6.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8261 -0.8705 7.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 -0.7590 5.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7207 -3.0519 6.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -1.3821 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 0.8836 4.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8192 -2.5970 3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7621 -1.6340 4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5883 -0.1073 3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0447 -1.5887 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 -0.9516 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 0.0851 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0159 -2.0441 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6373 -3.5311 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 -1.6991 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9601 0.4562 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 0.0089 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 0.7942 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1045 1.6577 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 1.5230 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 -1.7302 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -0.6496 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 -2.6461 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 -1.7951 -3.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -4.0740 -3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2839 -3.8971 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 -4.2266 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 -2.8916 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 -2.7913 -3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 -1.4348 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8028 -1.8777 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -2.6463 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -0.3212 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 -0.6224 -3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 0.6383 -2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 0.4334 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 1.9862 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7204 2.2223 -2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4470 3.1150 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5474 2.8044 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 4.7671 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 5.1786 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 5.6582 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5235 4.0050 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0099 3.0384 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8511 4.1201 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1625 3.2504 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5654 5.1501 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4263 5.2111 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0780 3.1864 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8165 3.7714 -4.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
46 44 1 0 0 0 0
39 40 1 0 0 0 0
32 30 1 0 0 0 0
41 42 1 0 0 0 0
53 51 1 0 0 0 0
44 45 1 0 0 0 0
30 29 1 0 0 0 0
48 49 1 0 0 0 0
44 43 2 0 0 0 0
51 52 1 0 0 0 0
30 31 1 0 0 0 0
53 54 1 0 0 0 0
60 58 1 0 0 0 0
55 56 1 0 0 0 0
29 28 1 0 0 0 0
26 27 2 3 0 0 0
43 41 1 0 0 0 0
24 25 1 0 0 0 0
28 26 1 0 0 0 0
22 23 1 0 0 0 0
51 50 1 0 0 0 0
85 86 1 0 0 0 0
26 24 1 0 0 0 0
87 88 1 0 0 0 0
41 39 1 0 0 0 0
15 16 1 0 0 0 0
24 22 1 0 0 0 0
17 18 1 0 0 0 0
22 21 1 0 0 0 0
8 7 2 0 0 0 0
39 38 1 0 0 0 0
7 6 1 0 0 0 0
19 17 1 0 0 0 0
6 5 2 0 0 0 0
36 38 1 0 0 0 0
5 4 1 0 0 0 0
17 15 1 0 0 0 0
4 3 1 0 0 0 0
57 55 1 0 0 0 0
58 59 1 0 0 0 0
15 14 1 0 0 0 0
60 62 1 0 0 0 0
50 48 1 0 0 0 0
60 61 1 0 0 0 0
14 13 2 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
13 12 1 0 0 0 0
64 65 1 0 0 0 0
48 47 1 0 0 0 0
65 66 1 0 0 0 0
12 11 1 0 0 0 0
66 68 1 0 0 0 0
55 53 1 0 0 0 0
66 67 1 0 0 0 0
11 10 1 0 0 0 0
34 36 1 0 0 0 0
38 83 1 0 0 0 0
68 69 1 0 0 0 0
10 9 2 0 0 0 0
69 70 1 0 0 0 0
83 32 1 0 0 0 0
3 2 1 0 0 0 0
9 8 1 0 0 0 0
2 1 2 3 0 0 0
20 21 1 0 0 0 0
70 71 1 0 0 0 0
32 33 1 0 0 0 0
71 73 1 0 0 0 0
33 34 1 0 0 0 0
73 74 1 0 0 0 0
47 46 1 0 0 0 0
74 75 1 0 0 0 0
36 37 1 0 0 0 0
75 76 1 0 0 0 0
58 57 1 0 0 0 0
76 77 1 0 0 0 0
34 35 1 0 0 0 0
77 78 1 0 0 0 0
20 19 1 0 0 0 0
79 78 1 6 0 0 0
21 84 1 0 0 0 0
79 82 1 0 0 0 0
84 85 1 0 0 0 0
79 80 2 0 0 0 0
85 87 1 0 0 0 0
79 81 2 0 0 0 0
87 19 1 0 0 0 0
71 72 1 0 0 0 0
60162 1 6 0 0 0
58160 1 1 0 0 0
57158 1 0 0 0 0
57159 1 0 0 0 0
55154 1 6 0 0 0
53152 1 6 0 0 0
51150 1 1 0 0 0
50148 1 0 0 0 0
50149 1 0 0 0 0
48146 1 6 0 0 0
47144 1 0 0 0 0
47145 1 0 0 0 0
46142 1 0 0 0 0
46143 1 0 0 0 0
43138 1 0 0 0 0
41136 1 1 0 0 0
39134 1 1 0 0 0
38133 1 1 0 0 0
32126 1 6 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
34129 1 1 0 0 0
37132 1 0 0 0 0
35130 1 0 0 0 0
30124 1 6 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
31125 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
24116 1 6 0 0 0
22114 1 1 0 0 0
17110 1 6 0 0 0
15108 1 6 0 0 0
14107 1 0 0 0 0
13106 1 0 0 0 0
12104 1 0 0 0 0
12105 1 0 0 0 0
11102 1 0 0 0 0
11103 1 0 0 0 0
10101 1 0 0 0 0
9100 1 0 0 0 0
8 99 1 0 0 0 0
21113 1 6 0 0 0
84193 1 0 0 0 0
84194 1 0 0 0 0
85195 1 6 0 0 0
87197 1 6 0 0 0
19112 1 1 0 0 0
40135 1 0 0 0 0
42137 1 0 0 0 0
45139 1 0 0 0 0
45140 1 0 0 0 0
45141 1 0 0 0 0
49147 1 0 0 0 0
52151 1 0 0 0 0
54153 1 0 0 0 0
56155 1 0 0 0 0
56156 1 0 0 0 0
56157 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
25117 1 0 0 0 0
23115 1 0 0 0 0
86196 1 0 0 0 0
88198 1 0 0 0 0
16109 1 0 0 0 0
18111 1 0 0 0 0
7 98 1 0 0 0 0
6 97 1 0 0 0 0
5 96 1 0 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
59161 1 0 0 0 0
62164 1 6 0 0 0
61163 1 0 0 0 0
63165 1 0 0 0 0
63166 1 0 0 0 0
63167 1 0 0 0 0
64168 1 0 0 0 0
64169 1 0 0 0 0
65170 1 0 0 0 0
65171 1 0 0 0 0
66172 1 6 0 0 0
68174 1 0 0 0 0
68175 1 0 0 0 0
67173 1 0 0 0 0
36131 1 1 0 0 0
69176 1 0 0 0 0
69177 1 0 0 0 0
70178 1 0 0 0 0
70179 1 0 0 0 0
2 91 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
71180 1 1 0 0 0
73182 1 0 0 0 0
73183 1 0 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
75186 1 0 0 0 0
75187 1 0 0 0 0
76188 1 0 0 0 0
76189 1 0 0 0 0
77190 1 0 0 0 0
77191 1 0 0 0 0
82192 1 0 0 0 0
72181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035156
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])=C([H])[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H110O24S/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-46(68)57(77)62-60(80)51(73)37-53(87-62)61(81)56(76)40(4)28-31-45(67)52-36-50(72)59(79)63(86-52)58(78)47(69)33-38(2)26-29-44(66)35-49(71)55(75)41(5)34-48(70)54(74)39(3)27-30-43(65)24-21-23-42(64)22-18-17-20-32-85-88(82,83)84/h6,9-14,19,25,33,39,41-81H,1,4,7-8,15-18,20-24,26-32,34-37H2,2-3,5H3,(H,82,83,84)/b10-9+,12-11+,14-13+,25-19+,38-33+/t39-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57-,58+,59-,60-,61-,62+,63-/m1/s1
> <INCHI_KEY>
GQLZYGCVFCJSMZ-UQYMGZRISA-N
> <FORMULA>
C63H110O24S
> <MOLECULAR_WEIGHT>
1283.61
> <EXACT_MASS>
1282.710775596
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
135.91040080141062
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(6R,10S,13R,14R,15R,17R,18S,19R,21S,24E,26R,27S)-27-[(2S,3R,4R,6S)-6-[(1S,5S,6S)-6-[(2S,4R,5R,6R)-6-[(1R,2S,3E,7E,9E,11E)-1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonic acid
> <ALOGPS_LOGP>
1.19
> <JCHEM_LOGP>
-1.279384838893143
> <ALOGPS_LOGS>
-3.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.367650133382604
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5581830941736436
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3480582397300793
> <JCHEM_POLAR_SURFACE_AREA>
446.2000000000001
> <JCHEM_REFRACTIVITY>
333.4721
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(6R,10S,13R,14R,15R,17R,18S,19R,21S,24E,26R,27S)-27-[(2S,3R,4R,6S)-6-[(1S,5S,6S)-6-[(2S,4R,5R,6R)-6-[(1R,2S,3E,7E,9E,11E)-1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035156 (amphidinol 17)
RDKit 3D
198199 0 0 0 0 0 0 0 0999 V2000
7.6701 0.0803 -3.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7955 1.3899 -3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 2.5469 -4.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 2.2454 -5.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0035156 (amphidinol 17)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 7.670 0.080 -3.821 0.00 0.00 C+0 HETATM 2 C UNK 0 7.795 1.390 -3.569 0.00 0.00 C+0 HETATM 3 C UNK 0 7.489 2.547 -4.488 0.00 0.00 C+0 HETATM 4 C UNK 0 6.825 2.245 -5.841 0.00 0.00 C+0 HETATM 5 C UNK 0 5.358 1.924 -5.717 0.00 0.00 C+0 HETATM 6 C UNK 0 4.403 2.541 -6.430 0.00 0.00 C+0 HETATM 7 C UNK 0 3.001 2.216 -6.309 0.00 0.00 C+0 HETATM 8 C UNK 0 2.059 2.745 -7.105 0.00 0.00 C+0 HETATM 9 C UNK 0 0.659 2.397 -7.029 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.079 2.482 -5.912 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.525 2.079 -5.837 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.461 3.290 -5.723 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.939 2.996 -5.607 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.500 1.793 -5.391 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.964 1.458 -5.261 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.765 2.513 -5.795 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.411 1.092 -3.825 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.753 -0.136 -3.418 0.00 0.00 O+0 HETATM 19 C UNK 0 -6.187 2.143 -2.708 0.00 0.00 C+0 HETATM 20 O UNK 0 -6.564 1.456 -1.476 0.00 0.00 O+0 HETATM 21 C UNK 0 -6.245 2.237 -0.305 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.537 1.388 0.957 0.00 0.00 C+0 HETATM 23 O UNK 0 -7.917 0.979 0.919 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.611 0.140 1.060 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.241 0.520 0.942 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.722 -0.729 2.312 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.500 -0.436 3.370 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.907 -2.015 2.273 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.018 -2.229 3.504 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.157 -3.502 3.436 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.474 -3.644 4.687 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.147 -3.515 2.259 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.172 -4.697 2.263 0.00 0.00 C+0 HETATM 34 C UNK 0 0.015 -4.490 3.196 0.00 0.00 C+0 HETATM 35 O UNK 0 1.003 -5.500 2.944 0.00 0.00 O+0 HETATM 36 C UNK 0 0.661 -3.124 2.964 0.00 0.00 C+0 HETATM 37 O UNK 0 1.313 -3.132 1.685 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.391 -2.011 3.032 0.00 0.00 C+0 HETATM 39 C UNK 0 0.217 -0.633 2.662 0.00 0.00 C+0 HETATM 40 O UNK 0 0.206 -0.398 1.240 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.534 0.531 3.351 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.341 1.746 2.599 0.00 0.00 O+0 HETATM 43 C UNK 0 0.061 0.779 4.710 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.442 0.475 5.923 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.826 -0.062 6.165 0.00 0.00 C+0 HETATM 46 C UNK 0 0.422 0.637 7.162 0.00 0.00 C+0 HETATM 47 C UNK 0 0.999 -0.699 7.661 0.00 0.00 C+0 HETATM 48 C UNK 0 2.009 -1.351 6.700 0.00 0.00 C+0 HETATM 49 O UNK 0 2.156 -2.734 7.046 0.00 0.00 O+0 HETATM 50 C UNK 0 3.397 -0.692 6.742 0.00 0.00 C+0 HETATM 51 C UNK 0 4.403 -1.250 5.705 0.00 0.00 C+0 HETATM 52 O UNK 0 4.602 -2.648 5.896 0.00 0.00 O+0 HETATM 53 C UNK 0 4.003 -0.934 4.244 0.00 0.00 C+0 HETATM 54 O UNK 0 3.829 0.479 4.100 0.00 0.00 O+0 HETATM 55 C UNK 0 4.930 -1.505 3.131 0.00 0.00 C+0 HETATM 56 C UNK 0 6.411 -1.186 3.377 0.00 0.00 C+0 HETATM 57 C UNK 0 4.482 -0.953 1.749 0.00 0.00 C+0 HETATM 58 C UNK 0 4.971 -1.760 0.538 0.00 0.00 C+0 HETATM 59 O UNK 0 4.227 -2.981 0.467 0.00 0.00 O+0 HETATM 60 C UNK 0 4.925 -0.982 -0.810 0.00 0.00 C+0 HETATM 61 O UNK 0 5.970 0.001 -0.787 0.00 0.00 O+0 HETATM 62 C UNK 0 3.599 -0.313 -1.282 0.00 0.00 C+0 HETATM 63 C UNK 0 3.247 0.983 -0.535 0.00 0.00 C+0 HETATM 64 C UNK 0 2.380 -1.252 -1.291 0.00 0.00 C+0 HETATM 65 C UNK 0 2.413 -2.291 -2.422 0.00 0.00 C+0 HETATM 66 C UNK 0 1.518 -3.521 -2.190 0.00 0.00 C+0 HETATM 67 O UNK 0 2.196 -4.386 -1.270 0.00 0.00 O+0 HETATM 68 C UNK 0 0.106 -3.266 -1.650 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.746 -2.309 -2.486 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.005 -1.886 -1.709 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.560 -0.507 -2.089 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.941 -0.519 -3.461 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.541 0.616 -1.852 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.194 1.998 -1.770 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.144 3.077 -1.497 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.740 4.475 -1.300 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.624 4.613 -0.062 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.906 4.211 1.093 0.00 0.00 O+0 HETATM 79 S UNK 0 -2.755 3.996 2.458 0.00 0.00 S+0 HETATM 80 O UNK 0 -3.434 5.232 2.780 0.00 0.00 O+0 HETATM 81 O UNK 0 -3.488 2.749 2.344 0.00 0.00 O+0 HETATM 82 O UNK 0 -1.596 3.771 3.550 0.00 0.00 O+0 HETATM 83 O UNK 0 -1.465 -2.266 2.109 0.00 0.00 O+0 HETATM 84 C UNK 0 -7.098 3.510 -0.311 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.870 4.304 -1.585 0.00 0.00 C+0 HETATM 86 O UNK 0 -5.553 4.872 -1.562 0.00 0.00 O+0 HETATM 87 C UNK 0 -7.018 3.437 -2.845 0.00 0.00 C+0 HETATM 88 O UNK 0 -6.606 4.267 -3.934 0.00 0.00 O+0 HETATM 89 H UNK 0 7.312 -0.306 -4.769 0.00 0.00 H+0 HETATM 90 H UNK 0 7.946 -0.652 -3.067 0.00 0.00 H+0 HETATM 91 H UNK 0 8.184 1.680 -2.592 0.00 0.00 H+0 HETATM 92 H UNK 0 6.870 3.265 -3.935 0.00 0.00 H+0 HETATM 93 H UNK 0 8.443 3.053 -4.687 0.00 0.00 H+0 HETATM 94 H UNK 0 6.955 3.126 -6.484 0.00 0.00 H+0 HETATM 95 H UNK 0 7.336 1.419 -6.347 0.00 0.00 H+0 HETATM 96 H UNK 0 5.088 1.136 -5.019 0.00 0.00 H+0 HETATM 97 H UNK 0 4.676 3.316 -7.144 0.00 0.00 H+0 HETATM 98 H UNK 0 2.718 1.496 -5.543 0.00 0.00 H+0 HETATM 99 H UNK 0 2.329 3.428 -7.907 0.00 0.00 H+0 HETATM 100 H UNK 0 0.203 2.079 -7.965 0.00 0.00 H+0 HETATM 101 H UNK 0 0.372 2.829 -4.984 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.637 1.426 -4.965 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.800 1.482 -6.716 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.171 3.898 -4.856 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.321 3.924 -6.608 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.574 3.876 -5.686 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.855 0.923 -5.290 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.143 0.581 -5.898 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.502 2.585 -6.733 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.483 0.856 -3.852 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.970 -0.212 -2.465 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.116 2.367 -2.652 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.183 2.495 -0.329 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.394 2.024 1.838 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.051 0.592 0.033 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.840 -0.513 0.208 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.049 1.163 1.660 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.578 -1.097 4.228 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.109 0.461 3.415 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.596 -2.861 2.160 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.283 -2.013 1.373 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.374 -1.355 3.653 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.635 -2.287 4.409 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.809 -4.380 3.341 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.148 -3.641 5.390 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.745 -3.620 1.346 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.785 -4.831 1.243 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.689 -5.633 2.502 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.284 -4.586 4.243 0.00 0.00 H+0 HETATM 130 H UNK 0 0.585 -6.362 3.115 0.00 0.00 H+0 HETATM 131 H UNK 0 1.445 -2.961 3.709 0.00 0.00 H+0 HETATM 132 H UNK 0 1.871 -3.939 1.715 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.786 -1.972 4.051 0.00 0.00 H+0 HETATM 134 H UNK 0 1.270 -0.595 2.956 0.00 0.00 H+0 HETATM 135 H UNK 0 0.313 -1.293 0.854 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.611 0.351 3.364 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.133 1.404 1.696 0.00 0.00 H+0 HETATM 138 H UNK 0 1.077 1.179 4.664 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.785 -1.122 6.432 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.305 0.483 6.986 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.480 0.047 5.299 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.182 1.088 7.960 0.00 0.00 H+0 HETATM 143 H UNK 0 1.237 1.347 6.977 0.00 0.00 H+0 HETATM 144 H UNK 0 0.181 -1.403 7.857 0.00 0.00 H+0 HETATM 145 H UNK 0 1.480 -0.539 8.635 0.00 0.00 H+0 HETATM 146 H UNK 0 1.608 -1.343 5.686 0.00 0.00 H+0 HETATM 147 H UNK 0 2.370 -2.778 7.997 0.00 0.00 H+0 HETATM 148 H UNK 0 3.310 0.392 6.616 0.00 0.00 H+0 HETATM 149 H UNK 0 3.826 -0.871 7.737 0.00 0.00 H+0 HETATM 150 H UNK 0 5.360 -0.759 5.917 0.00 0.00 H+0 HETATM 151 H UNK 0 3.721 -3.052 6.041 0.00 0.00 H+0 HETATM 152 H UNK 0 3.025 -1.382 4.063 0.00 0.00 H+0 HETATM 153 H UNK 0 4.712 0.884 4.038 0.00 0.00 H+0 HETATM 154 H UNK 0 4.819 -2.597 3.133 0.00 0.00 H+0 HETATM 155 H UNK 0 6.762 -1.634 4.312 0.00 0.00 H+0 HETATM 156 H UNK 0 6.588 -0.107 3.429 0.00 0.00 H+0 HETATM 157 H UNK 0 7.045 -1.589 2.582 0.00 0.00 H+0 HETATM 158 H UNK 0 3.387 -0.952 1.732 0.00 0.00 H+0 HETATM 159 H UNK 0 4.825 0.085 1.666 0.00 0.00 H+0 HETATM 160 H UNK 0 6.016 -2.044 0.707 0.00 0.00 H+0 HETATM 161 H UNK 0 4.637 -3.531 -0.226 0.00 0.00 H+0 HETATM 162 H UNK 0 5.214 -1.699 -1.587 0.00 0.00 H+0 HETATM 163 H UNK 0 5.960 0.456 -1.648 0.00 0.00 H+0 HETATM 164 H UNK 0 3.776 0.009 -2.319 0.00 0.00 H+0 HETATM 165 H UNK 0 2.865 0.794 0.471 0.00 0.00 H+0 HETATM 166 H UNK 0 4.104 1.658 -0.461 0.00 0.00 H+0 HETATM 167 H UNK 0 2.460 1.523 -1.075 0.00 0.00 H+0 HETATM 168 H UNK 0 2.280 -1.730 -0.316 0.00 0.00 H+0 HETATM 169 H UNK 0 1.473 -0.650 -1.416 0.00 0.00 H+0 HETATM 170 H UNK 0 3.439 -2.646 -2.569 0.00 0.00 H+0 HETATM 171 H UNK 0 2.117 -1.795 -3.354 0.00 0.00 H+0 HETATM 172 H UNK 0 1.444 -4.074 -3.134 0.00 0.00 H+0 HETATM 173 H UNK 0 2.284 -3.897 -0.428 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.417 -4.227 -1.554 0.00 0.00 H+0 HETATM 175 H UNK 0 0.184 -2.892 -0.626 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.036 -2.791 -3.427 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.155 -1.435 -2.761 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.803 -1.878 -0.632 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.778 -2.646 -1.878 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.457 -0.321 -1.488 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.916 -0.622 -3.483 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.801 0.638 -2.660 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.008 0.433 -0.913 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.937 1.986 -0.968 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.720 2.222 -2.702 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.447 3.115 -2.344 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.547 2.804 -0.618 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.310 4.767 -2.189 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.903 5.179 -1.207 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.930 5.658 0.053 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.523 4.005 -0.169 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.010 3.038 3.224 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.851 4.120 0.565 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.162 3.250 -0.258 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.565 5.150 -1.630 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.426 5.211 -2.474 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.078 3.186 -2.973 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.816 3.771 -4.756 0.00 0.00 H+0 CONECT 1 2 89 90 CONECT 2 3 1 91 CONECT 3 4 2 92 93 CONECT 4 5 3 94 95 CONECT 5 6 4 96 CONECT 6 7 5 97 CONECT 7 8 6 98 CONECT 8 7 9 99 CONECT 9 10 8 100 CONECT 10 11 9 101 CONECT 11 12 10 102 103 CONECT 12 13 11 104 105 CONECT 13 14 12 106 CONECT 14 15 13 107 CONECT 15 16 17 14 108 CONECT 16 15 109 CONECT 17 18 19 15 110 CONECT 18 17 111 CONECT 19 17 20 87 112 CONECT 20 21 19 CONECT 21 22 20 84 113 CONECT 22 23 24 21 114 CONECT 23 22 115 CONECT 24 25 26 22 116 CONECT 25 24 117 CONECT 26 27 28 24 CONECT 27 26 118 119 CONECT 28 29 26 120 121 CONECT 29 30 28 122 123 CONECT 30 32 29 31 124 CONECT 31 30 125 CONECT 32 30 83 33 126 CONECT 33 32 34 127 128 CONECT 34 36 33 35 129 CONECT 35 34 130 CONECT 36 38 34 37 131 CONECT 37 36 132 CONECT 38 39 36 83 133 CONECT 39 40 41 38 134 CONECT 40 39 135 CONECT 41 42 43 39 136 CONECT 42 41 137 CONECT 43 44 41 138 CONECT 44 46 45 43 CONECT 45 44 139 140 141 CONECT 46 44 47 142 143 CONECT 47 48 46 144 145 CONECT 48 49 50 47 146 CONECT 49 48 147 CONECT 50 51 48 148 149 CONECT 51 53 52 50 150 CONECT 52 51 151 CONECT 53 51 54 55 152 CONECT 54 53 153 CONECT 55 56 57 53 154 CONECT 56 55 155 156 157 CONECT 57 55 58 158 159 CONECT 58 60 59 57 160 CONECT 59 58 161 CONECT 60 58 62 61 162 CONECT 61 60 163 CONECT 62 60 63 64 164 CONECT 63 62 165 166 167 CONECT 64 62 65 168 169 CONECT 65 64 66 170 171 CONECT 66 65 68 67 172 CONECT 67 66 173 CONECT 68 66 69 174 175 CONECT 69 68 70 176 177 CONECT 70 69 71 178 179 CONECT 71 70 73 72 180 CONECT 72 71 181 CONECT 73 71 74 182 183 CONECT 74 73 75 184 185 CONECT 75 74 76 186 187 CONECT 76 75 77 188 189 CONECT 77 76 78 190 191 CONECT 78 77 79 CONECT 79 78 82 80 81 CONECT 80 79 CONECT 81 79 CONECT 82 79 192 CONECT 83 38 32 CONECT 84 21 85 193 194 CONECT 85 86 84 87 195 CONECT 86 85 196 CONECT 87 88 85 19 197 CONECT 88 87 198 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 3 CONECT 93 3 CONECT 94 4 CONECT 95 4 CONECT 96 5 CONECT 97 6 CONECT 98 7 CONECT 99 8 CONECT 100 9 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 12 CONECT 105 12 CONECT 106 13 CONECT 107 14 CONECT 108 15 CONECT 109 16 CONECT 110 17 CONECT 111 18 CONECT 112 19 CONECT 113 21 CONECT 114 22 CONECT 115 23 CONECT 116 24 CONECT 117 25 CONECT 118 27 CONECT 119 27 CONECT 120 28 CONECT 121 28 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 31 CONECT 126 32 CONECT 127 33 CONECT 128 33 CONECT 129 34 CONECT 130 35 CONECT 131 36 CONECT 132 37 CONECT 133 38 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 45 CONECT 140 45 CONECT 141 45 CONECT 142 46 CONECT 143 46 CONECT 144 47 CONECT 145 47 CONECT 146 48 CONECT 147 49 CONECT 148 50 CONECT 149 50 CONECT 150 51 CONECT 151 52 CONECT 152 53 CONECT 153 54 CONECT 154 55 CONECT 155 56 CONECT 156 56 CONECT 157 56 CONECT 158 57 CONECT 159 57 CONECT 160 58 CONECT 161 59 CONECT 162 60 CONECT 163 61 CONECT 164 62 CONECT 165 63 CONECT 166 63 CONECT 167 63 CONECT 168 64 CONECT 169 64 CONECT 170 65 CONECT 171 65 CONECT 172 66 CONECT 173 67 CONECT 174 68 CONECT 175 68 CONECT 176 69 CONECT 177 69 CONECT 178 70 CONECT 179 70 CONECT 180 71 CONECT 181 72 CONECT 182 73 CONECT 183 73 CONECT 184 74 CONECT 185 74 CONECT 186 75 CONECT 187 75 CONECT 188 76 CONECT 189 76 CONECT 190 77 CONECT 191 77 CONECT 192 82 CONECT 193 84 CONECT 194 84 CONECT 195 85 CONECT 196 86 CONECT 197 87 CONECT 198 88 MASTER 0 0 0 0 0 0 0 0 198 0 398 0 END SMILES for NP0035156 (amphidinol 17)[H]O[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])=C([H])[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H] INCHI for NP0035156 (amphidinol 17)InChI=1S/C63H110O24S/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-46(68)57(77)62-60(80)51(73)37-53(87-62)61(81)56(76)40(4)28-31-45(67)52-36-50(72)59(79)63(86-52)58(78)47(69)33-38(2)26-29-44(66)35-49(71)55(75)41(5)34-48(70)54(74)39(3)27-30-43(65)24-21-23-42(64)22-18-17-20-32-85-88(82,83)84/h6,9-14,19,25,33,39,41-81H,1,4,7-8,15-18,20-24,26-32,34-37H2,2-3,5H3,(H,82,83,84)/b10-9+,12-11+,14-13+,25-19+,38-33+/t39-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57-,58+,59-,60-,61-,62+,63-/m1/s1 3D Structure for NP0035156 (amphidinol 17) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H110O24S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1283.6100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1282.71078 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(6R,10S,13R,14R,15R,17R,18S,19R,21S,24E,26R,27S)-27-[(2S,3R,4R,6S)-6-[(1S,5S,6S)-6-[(2S,4R,5R,6R)-6-[(1R,2S,3E,7E,9E,11E)-1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(6R,10S,13R,14R,15R,17R,18S,19R,21S,24E,26R,27S)-27-[(2S,3R,4R,6S)-6-[(1S,5S,6S)-6-[(2S,4R,5R,6R)-6-[(1R,2S,3E,7E,9E,11E)-1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])=C([H])[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H110O24S/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-46(68)57(77)62-60(80)51(73)37-53(87-62)61(81)56(76)40(4)28-31-45(67)52-36-50(72)59(79)63(86-52)58(78)47(69)33-38(2)26-29-44(66)35-49(71)55(75)41(5)34-48(70)54(74)39(3)27-30-43(65)24-21-23-42(64)22-18-17-20-32-85-88(82,83)84/h6,9-14,19,25,33,39,41-81H,1,4,7-8,15-18,20-24,26-32,34-37H2,2-3,5H3,(H,82,83,84)/b10-9+,12-11+,14-13+,25-19+,38-33+/t39-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57-,58+,59-,60-,61-,62+,63-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GQLZYGCVFCJSMZ-UQYMGZRISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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