Showing NP-Card for amaroxocane A (NP0034201)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:59:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034201 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | amaroxocane A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | amaroxocane A is found in Phorbas amaranthus. amaroxocane A was first documented in 2009 (Morinaka, B. I., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034201 (amaroxocane A)
Mrv1652306202119593D
163169 0 0 0 0 999 V2000
3.7261 0.4055 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 0.6198 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1204 1.6497 0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5384 3.0822 -0.2165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4304 4.1120 -0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1832 3.8947 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6745 2.9253 -0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0468 3.1172 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 3.3627 -1.9251 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8676 4.1810 -1.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5268 5.6512 -2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 3.6651 -3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 1.4290 -0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6254 0.7713 1.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1150 0.5951 1.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0217 -0.0770 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4939 -1.4776 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -0.0985 0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0429 1.3253 1.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5623 1.2204 1.1300 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8696 -0.0723 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0672 -0.6957 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2943 -0.1062 1.1184 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5925 -0.2061 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7234 0.0854 1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9256 1.5805 1.7389 S 0 0 2 0 0 6 0 0 0 0 0 0
-13.3688 1.6788 1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3922 2.4885 0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1557 1.5417 2.9801 O 0 5 0 0 0 1 0 0 0 0 0 0
-10.7741 -1.6480 -0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0982 -1.8321 -1.0265 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3084 -3.3003 -1.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5655 -3.4410 -2.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1285 -3.8929 -2.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0652 -3.3550 -3.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5106 -4.3135 -4.7525 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.5807 -5.4367 -4.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8934 -4.6488 -4.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3562 -3.4673 -5.9290 O 0 5 0 0 0 1 0 0 0 0 0 0
-9.7908 -3.6299 -1.4929 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5353 -2.1497 -1.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3007 -1.2705 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2751 -2.0906 -0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0020 -2.7085 -0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7135 -2.2142 -0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5945 -0.6774 -0.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4083 -0.1851 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 1.1645 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 0.9865 0.9735 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1537 1.3367 2.4206 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5149 1.4322 3.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2388 0.1748 2.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7499 0.2105 2.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6262 -0.0656 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1086 -0.4681 0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7825 0.2009 0.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6876 -0.0639 1.1457 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2108 -1.5302 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1607 -0.0707 2.0106 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5681 -1.5632 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8867 0.6839 0.8492 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0929 1.5424 1.2617 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9285 1.7294 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9267 0.9154 2.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5459 -0.2640 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0841 0.6624 3.6545 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6228 -0.4894 4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5469 0.6345 3.3495 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6643 0.1916 4.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0655 0.9481 5.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6957 0.4129 7.1654 S 0 0 1 0 0 6 0 0 0 0 0 0
10.5780 1.1999 8.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2772 0.7230 7.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0099 -1.0123 7.1280 O 0 5 0 0 0 1 0 0 0 0 0 0
8.1910 0.4852 4.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7285 -4.3828 -3.0339 Na 0 3 0 0 0 15 0 0 0 0 0 0
8.4821 0.9782 -0.1437 Na 0 3 0 0 0 15 0 0 0 0 0 0
7.5860 3.0693 -3.7516 Na 0 3 0 0 0 15 0 0 0 0 0 0
2.8635 0.2570 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 1.2554 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -0.4856 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 -0.3358 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 1.6508 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 3.0768 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 3.4777 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 5.0876 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 4.8472 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 3.5384 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 4.0382 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 3.9568 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 2.4941 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1727 6.0840 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 6.2721 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 5.7313 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 4.2141 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 2.5996 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 3.7864 -4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 0.8750 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -0.2070 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 1.3473 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 1.5808 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 0.0064 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 0.5234 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 -1.8793 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 -2.1702 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -1.4728 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 -0.6581 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 1.7212 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 2.0246 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0153 2.0776 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 1.1909 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1280 0.9440 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4401 -0.6250 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5689 0.4949 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8687 -2.2964 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1406 -1.1943 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9479 -1.5134 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4016 -3.8730 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4085 -3.8454 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2712 -4.9800 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7575 -4.2609 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9805 -3.9704 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2133 -1.1095 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9203 -0.2764 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5771 -1.7289 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4991 -2.7212 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0478 -3.8006 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9434 -2.5138 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 -2.5586 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 -2.7006 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 0.8966 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2869 -0.3924 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 -0.6709 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 1.9008 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 2.2823 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 0.5459 2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 1.4589 4.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0380 2.3423 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8797 -0.6483 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8138 -0.2003 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0111 -1.5591 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4622 -0.1371 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9647 1.2805 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 -1.7026 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -2.2236 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 -1.8214 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2644 -2.0533 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1037 -2.1220 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6450 -1.7100 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1879 -0.0268 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1938 1.3735 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7477 2.5358 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4296 0.8912 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7578 1.5889 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1337 -0.6176 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2225 1.5643 4.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6999 -0.3714 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4564 -1.4680 4.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1666 -0.5046 5.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2926 1.7006 3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8049 -0.8798 4.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9741 1.5355 4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5746 -0.1128 4.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
18 46 1 0 0 0 0
24 23 1 0 0 0 0
34 35 1 0 0 0 0
23 22 1 0 0 0 0
59 54 1 0 0 0 0
68 69 1 0 0 0 0
69 75 1 0 0 0 0
75 53 1 0 0 0 0
54 53 2 0 0 0 0
32 33 1 0 0 0 0
43 22 1 0 0 0 0
41 42 1 6 0 0 0
31 30 1 0 0 0 0
54 55 1 0 0 0 0
53 52 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
57 52 1 0 0 0 0
46 47 1 6 0 0 0
41 40 1 0 0 0 0
18 16 1 0 0 0 0
41 30 1 0 0 0 0
24 25 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
49 57 1 0 0 0 0
62 63 1 0 0 0 0
25 26 1 0 0 0 0
64 65 1 0 0 0 0
43 44 1 0 0 0 0
66 67 1 0 0 0 0
26 29 1 1 0 0 0
59 60 1 1 0 0 0
22 21 2 0 0 0 0
57 58 1 1 0 0 0
49 2 1 0 0 0 0
46 45 1 0 0 0 0
69 70 1 0 0 0 0
26 27 2 0 0 0 0
70 71 1 0 0 0 0
45 44 1 0 0 0 0
71 74 1 6 0 0 0
26 28 2 0 0 0 0
46 21 1 0 0 0 0
71 72 2 0 0 0 0
35 36 1 0 0 0 0
71 73 2 0 0 0 0
34 32 1 0 0 0 0
36 39 1 6 0 0 0
34 40 1 0 0 0 0
32 31 1 0 0 0 0
36 37 2 0 0 0 0
41 43 1 0 0 0 0
36 38 2 0 0 0 0
10 9 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
13 48 1 0 0 0 0
48 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 10 1 0 0 0 0
62 64 1 0 0 0 0
10 11 1 6 0 0 0
30 24 1 0 0 0 0
10 12 1 0 0 0 0
21 20 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
20 19 1 0 0 0 0
7 8 1 1 0 0 0
19 18 1 0 0 0 0
13 14 1 0 0 0 0
62 61 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
64 66 1 0 0 0 0
16 17 1 0 0 0 0
66 68 1 0 0 0 0
13 98 1 6 0 0 0
3 2 1 0 0 0 0
59 61 1 0 0 0 0
3 83 1 1 0 0 0
59 68 1 0 0 0 0
2 1 1 0 0 0 0
34120 1 6 0 0 0
32118 1 1 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
40121 1 0 0 0 0
40122 1 0 0 0 0
30115 1 1 0 0 0
24114 1 6 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
43126 1 1 0 0 0
45129 1 0 0 0 0
45130 1 0 0 0 0
44127 1 0 0 0 0
44128 1 0 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
18107 1 1 0 0 0
33119 1 0 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
16103 1 6 0 0 0
62152 1 1 0 0 0
64154 1 1 0 0 0
66156 1 1 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
68160 1 6 0 0 0
69161 1 1 0 0 0
75162 1 0 0 0 0
75163 1 0 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
52139 1 1 0 0 0
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51138 1 0 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
49134 1 6 0 0 0
63153 1 0 0 0 0
65155 1 0 0 0 0
67157 1 0 0 0 0
67158 1 0 0 0 0
67159 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
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58145 1 0 0 0 0
58146 1 0 0 0 0
2 82 1 1 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 1 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
12 95 1 0 0 0 0
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6 88 1 0 0 0 0
8 89 1 0 0 0 0
14 99 1 0 0 0 0
14100 1 0 0 0 0
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17104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
M CHG 6 29 -1 39 -1 74 -1 76 1 77 1 78 1
M END
3D MOL for NP0034201 (amaroxocane A)
RDKit 3D
163169 0 0 0 0 0 0 0 0999 V2000
3.7261 0.4055 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 0.6198 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1204 1.6497 0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5384 3.0822 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 4.1120 -0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1832 3.8947 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 2.9253 -0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0468 3.1172 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 3.3627 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 4.1810 -1.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5268 5.6512 -2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 3.6651 -3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 1.4290 -0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6254 0.7713 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 0.5951 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -0.0770 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4939 -1.4776 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -0.0985 0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0429 1.3253 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5623 1.2204 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8696 -0.0723 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0672 -0.6957 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2943 -0.1062 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5925 -0.2061 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7234 0.0854 1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9256 1.5805 1.7389 S 0 0 2 0 0 6 0 0 0 0 0 0
-13.3688 1.6788 1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3922 2.4885 0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1557 1.5417 2.9801 O 0 0 0 0 0 1 0 0 0 0 0 0
-10.7741 -1.6480 -0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0982 -1.8321 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3084 -3.3003 -1.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5655 -3.4410 -2.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1285 -3.8929 -2.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0652 -3.3550 -3.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5106 -4.3135 -4.7525 S 0 0 1 0 0 6 0 0 0 0 0 0
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-11.3562 -3.4673 -5.9290 O 0 0 0 0 0 1 0 0 0 0 0 0
-9.7908 -3.6299 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5353 -2.1497 -1.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3007 -1.2705 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2751 -2.0906 -0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0020 -2.7085 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 -2.2142 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 -0.6774 -0.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4083 -0.1851 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 1.1645 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 0.9865 0.9735 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1537 1.3367 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 1.4322 3.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 0.1748 2.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7499 0.2105 2.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6262 -0.0656 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1086 -0.4681 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7825 0.2009 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6876 -0.0639 1.1457 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2108 -1.5302 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1607 -0.0707 2.0106 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5681 -1.5632 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8867 0.6839 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0929 1.5424 1.2617 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9285 1.7294 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9267 0.9154 2.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5459 -0.2640 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0841 0.6624 3.6545 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6228 -0.4894 4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5469 0.6345 3.3495 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6643 0.1916 4.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0655 0.9481 5.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6957 0.4129 7.1654 S 0 0 1 0 0 6 0 0 0 0 0 0
10.5780 1.1999 8.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2772 0.7230 7.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0099 -1.0123 7.1280 O 0 0 0 0 0 1 0 0 0 0 0 0
8.1910 0.4852 4.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7285 -4.3828 -3.0339 Na 0 0 0 0 0 15 0 0 0 0 0 0
8.4821 0.9782 -0.1437 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.5860 3.0693 -3.7516 Na 0 0 0 0 0 15 0 0 0 0 0 0
2.8635 0.2570 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 1.2554 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -0.4856 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 -0.3358 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 1.6508 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 3.0768 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 3.4777 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 5.0876 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 4.8472 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 3.5384 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 4.0382 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4299 6.2721 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 5.7313 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 4.2141 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 2.5996 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 3.7864 -4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 0.8750 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -0.2070 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 1.3473 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 1.5808 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 0.0064 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 0.5234 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6678 -2.1702 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -1.4728 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 -0.6581 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 1.7212 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 2.0246 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0153 2.0776 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 1.1909 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1280 0.9440 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4401 -0.6250 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5689 0.4949 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8687 -2.2964 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1406 -1.1943 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9479 -1.5134 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.4085 -3.8454 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2712 -4.9800 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7575 -4.2609 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9805 -3.9704 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2133 -1.1095 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9203 -0.2764 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5771 -1.7289 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4991 -2.7212 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0478 -3.8006 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9434 -2.5138 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 -2.5586 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 -2.7006 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 0.8966 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2869 -0.3924 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 -0.6709 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 1.9008 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 2.2823 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 0.5459 2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 1.4589 4.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0380 2.3423 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8797 -0.6483 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8138 -0.2003 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0111 -1.5591 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4622 -0.1371 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9647 1.2805 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 -1.7026 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -2.2236 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 -1.8214 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2644 -2.0533 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1037 -2.1220 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6450 -1.7100 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1879 -0.0268 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1938 1.3735 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7477 2.5358 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4296 0.8912 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7578 1.5889 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1337 -0.6176 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2225 1.5643 4.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6999 -0.3714 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4564 -1.4680 4.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1666 -0.5046 5.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2926 1.7006 3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8049 -0.8798 4.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9741 1.5355 4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5746 -0.1128 4.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
18 46 1 0
24 23 1 0
34 35 1 0
23 22 1 0
59 54 1 0
68 69 1 0
69 75 1 0
75 53 1 0
54 53 2 0
32 33 1 0
43 22 1 0
41 42 1 6
31 30 1 0
54 55 1 0
53 52 1 0
57 56 1 0
56 55 1 0
57 52 1 0
46 47 1 6
41 40 1 0
18 16 1 0
41 30 1 0
24 25 1 0
52 51 1 0
51 50 1 0
50 49 1 0
49 57 1 0
62 63 1 0
25 26 1 0
64 65 1 0
43 44 1 0
66 67 1 0
26 29 1 1
59 60 1 1
22 21 2 0
57 58 1 1
49 2 1 0
46 45 1 0
69 70 1 0
26 27 2 0
70 71 1 0
45 44 1 0
71 74 1 6
26 28 2 0
46 21 1 0
71 72 2 0
35 36 1 0
71 73 2 0
34 32 1 0
36 39 1 6
34 40 1 0
32 31 1 0
36 37 2 0
41 43 1 0
36 38 2 0
10 9 1 0
7 9 1 0
7 13 1 0
13 48 1 0
48 3 1 0
3 4 1 0
4 5 1 0
5 10 1 0
62 64 1 0
10 11 1 6
30 24 1 0
10 12 1 0
21 20 1 0
5 6 1 0
7 6 1 0
20 19 1 0
7 8 1 1
19 18 1 0
13 14 1 0
62 61 1 0
14 15 1 0
15 16 1 0
64 66 1 0
16 17 1 0
66 68 1 0
13 98 1 6
3 2 1 0
59 61 1 0
3 83 1 1
59 68 1 0
2 1 1 0
34120 1 6
32118 1 1
31116 1 0
31117 1 0
40121 1 0
40122 1 0
30115 1 1
24114 1 6
23112 1 0
23113 1 0
43126 1 1
45129 1 0
45130 1 0
44127 1 0
44128 1 0
20110 1 0
20111 1 0
19108 1 0
19109 1 0
18107 1 1
33119 1 0
42123 1 0
42124 1 0
42125 1 0
47131 1 0
47132 1 0
47133 1 0
16103 1 6
62152 1 1
64154 1 1
66156 1 1
61150 1 0
61151 1 0
68160 1 6
69161 1 1
75162 1 0
75163 1 0
56142 1 0
56143 1 0
55140 1 0
55141 1 0
52139 1 1
51137 1 0
51138 1 0
50135 1 0
50136 1 0
49134 1 6
63153 1 0
65155 1 0
67157 1 0
67158 1 0
67159 1 0
60147 1 0
60148 1 0
60149 1 0
58144 1 0
58145 1 0
58146 1 0
2 82 1 1
9 90 1 0
9 91 1 0
4 84 1 0
4 85 1 0
5 86 1 1
11 92 1 0
11 93 1 0
11 94 1 0
12 95 1 0
12 96 1 0
12 97 1 0
6 87 1 0
6 88 1 0
8 89 1 0
14 99 1 0
14100 1 0
15101 1 0
15102 1 0
17104 1 0
17105 1 0
17106 1 0
1 79 1 0
1 80 1 0
1 81 1 0
M CHG 6 29 -1 39 -1 74 -1 76 1 77 1 78 1
M END
3D SDF for NP0034201 (amaroxocane A)
Mrv1652306202119593D
163169 0 0 0 0 999 V2000
3.7261 0.4055 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 0.6198 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1204 1.6497 0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5384 3.0822 -0.2165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4304 4.1120 -0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1832 3.8947 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6745 2.9253 -0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0468 3.1172 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 3.3627 -1.9251 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8676 4.1810 -1.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5268 5.6512 -2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 3.6651 -3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 1.4290 -0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6254 0.7713 1.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1150 0.5951 1.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0217 -0.0770 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4939 -1.4776 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -0.0985 0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0429 1.3253 1.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5623 1.2204 1.1300 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8696 -0.0723 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0672 -0.6957 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2943 -0.1062 1.1184 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5925 -0.2061 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7234 0.0854 1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9256 1.5805 1.7389 S 0 0 2 0 0 6 0 0 0 0 0 0
-13.3688 1.6788 1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3922 2.4885 0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1557 1.5417 2.9801 O 0 5 0 0 0 1 0 0 0 0 0 0
-10.7741 -1.6480 -0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0982 -1.8321 -1.0265 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3084 -3.3003 -1.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5655 -3.4410 -2.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1285 -3.8929 -2.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0652 -3.3550 -3.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5106 -4.3135 -4.7525 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.5807 -5.4367 -4.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8934 -4.6488 -4.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3562 -3.4673 -5.9290 O 0 5 0 0 0 1 0 0 0 0 0 0
-9.7908 -3.6299 -1.4929 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5353 -2.1497 -1.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3007 -1.2705 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2751 -2.0906 -0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0020 -2.7085 -0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7135 -2.2142 -0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5945 -0.6774 -0.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4083 -0.1851 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 1.1645 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 0.9865 0.9735 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1537 1.3367 2.4206 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5149 1.4322 3.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2388 0.1748 2.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7499 0.2105 2.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6262 -0.0656 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1086 -0.4681 0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7825 0.2009 0.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6876 -0.0639 1.1457 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2108 -1.5302 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1607 -0.0707 2.0106 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5681 -1.5632 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8867 0.6839 0.8492 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0929 1.5424 1.2617 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9285 1.7294 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9267 0.9154 2.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5459 -0.2640 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0841 0.6624 3.6545 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6228 -0.4894 4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5469 0.6345 3.3495 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6643 0.1916 4.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0655 0.9481 5.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6957 0.4129 7.1654 S 0 0 1 0 0 6 0 0 0 0 0 0
10.5780 1.1999 8.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2772 0.7230 7.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0099 -1.0123 7.1280 O 0 5 0 0 0 1 0 0 0 0 0 0
8.1910 0.4852 4.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7285 -4.3828 -3.0339 Na 0 3 0 0 0 15 0 0 0 0 0 0
8.4821 0.9782 -0.1437 Na 0 3 0 0 0 15 0 0 0 0 0 0
7.5860 3.0693 -3.7516 Na 0 3 0 0 0 15 0 0 0 0 0 0
2.8635 0.2570 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 1.2554 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -0.4856 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 -0.3358 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 1.6508 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 3.0768 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 3.4777 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 5.0876 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 4.8472 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 3.5384 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 4.0382 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 3.9568 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 2.4941 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1727 6.0840 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 6.2721 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 5.7313 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 4.2141 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 2.5996 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 3.7864 -4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 0.8750 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -0.2070 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 1.3473 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 1.5808 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 0.0064 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 0.5234 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 -1.8793 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 -2.1702 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -1.4728 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 -0.6581 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 1.7212 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 2.0246 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0153 2.0776 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 1.1909 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1280 0.9440 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4401 -0.6250 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5689 0.4949 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8687 -2.2964 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1406 -1.1943 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9479 -1.5134 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4016 -3.8730 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4085 -3.8454 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2712 -4.9800 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7575 -4.2609 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9805 -3.9704 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2133 -1.1095 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9203 -0.2764 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5771 -1.7289 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4991 -2.7212 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0478 -3.8006 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9434 -2.5138 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 -2.5586 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 -2.7006 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 0.8966 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2869 -0.3924 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 -0.6709 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 1.9008 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 2.2823 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 0.5459 2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 1.4589 4.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0380 2.3423 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8797 -0.6483 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8138 -0.2003 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0111 -1.5591 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4622 -0.1371 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9647 1.2805 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 -1.7026 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -2.2236 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 -1.8214 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2644 -2.0533 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1037 -2.1220 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6450 -1.7100 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1879 -0.0268 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1938 1.3735 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7477 2.5358 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4296 0.8912 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7578 1.5889 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1337 -0.6176 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2225 1.5643 4.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6999 -0.3714 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4564 -1.4680 4.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1666 -0.5046 5.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2926 1.7006 3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8049 -0.8798 4.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9741 1.5355 4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5746 -0.1128 4.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
18 46 1 0 0 0 0
24 23 1 0 0 0 0
34 35 1 0 0 0 0
23 22 1 0 0 0 0
59 54 1 0 0 0 0
68 69 1 0 0 0 0
69 75 1 0 0 0 0
75 53 1 0 0 0 0
54 53 2 0 0 0 0
32 33 1 0 0 0 0
43 22 1 0 0 0 0
41 42 1 6 0 0 0
31 30 1 0 0 0 0
54 55 1 0 0 0 0
53 52 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
57 52 1 0 0 0 0
46 47 1 6 0 0 0
41 40 1 0 0 0 0
18 16 1 0 0 0 0
41 30 1 0 0 0 0
24 25 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
49 57 1 0 0 0 0
62 63 1 0 0 0 0
25 26 1 0 0 0 0
64 65 1 0 0 0 0
43 44 1 0 0 0 0
66 67 1 0 0 0 0
26 29 1 1 0 0 0
59 60 1 1 0 0 0
22 21 2 0 0 0 0
57 58 1 1 0 0 0
49 2 1 0 0 0 0
46 45 1 0 0 0 0
69 70 1 0 0 0 0
26 27 2 0 0 0 0
70 71 1 0 0 0 0
45 44 1 0 0 0 0
71 74 1 6 0 0 0
26 28 2 0 0 0 0
46 21 1 0 0 0 0
71 72 2 0 0 0 0
35 36 1 0 0 0 0
71 73 2 0 0 0 0
34 32 1 0 0 0 0
36 39 1 6 0 0 0
34 40 1 0 0 0 0
32 31 1 0 0 0 0
36 37 2 0 0 0 0
41 43 1 0 0 0 0
36 38 2 0 0 0 0
10 9 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
13 48 1 0 0 0 0
48 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 10 1 0 0 0 0
62 64 1 0 0 0 0
10 11 1 6 0 0 0
30 24 1 0 0 0 0
10 12 1 0 0 0 0
21 20 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
20 19 1 0 0 0 0
7 8 1 1 0 0 0
19 18 1 0 0 0 0
13 14 1 0 0 0 0
62 61 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
64 66 1 0 0 0 0
16 17 1 0 0 0 0
66 68 1 0 0 0 0
13 98 1 6 0 0 0
3 2 1 0 0 0 0
59 61 1 0 0 0 0
3 83 1 1 0 0 0
59 68 1 0 0 0 0
2 1 1 0 0 0 0
34120 1 6 0 0 0
32118 1 1 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
40121 1 0 0 0 0
40122 1 0 0 0 0
30115 1 1 0 0 0
24114 1 6 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
43126 1 1 0 0 0
45129 1 0 0 0 0
45130 1 0 0 0 0
44127 1 0 0 0 0
44128 1 0 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
18107 1 1 0 0 0
33119 1 0 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
16103 1 6 0 0 0
62152 1 1 0 0 0
64154 1 1 0 0 0
66156 1 1 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
68160 1 6 0 0 0
69161 1 1 0 0 0
75162 1 0 0 0 0
75163 1 0 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
52139 1 1 0 0 0
51137 1 0 0 0 0
51138 1 0 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
49134 1 6 0 0 0
63153 1 0 0 0 0
65155 1 0 0 0 0
67157 1 0 0 0 0
67158 1 0 0 0 0
67159 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
2 82 1 1 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 1 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
8 89 1 0 0 0 0
14 99 1 0 0 0 0
14100 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
M CHG 6 29 -1 39 -1 74 -1 76 1 77 1 78 1
M END
> <DATABASE_ID>
NP0034201
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[Na+].[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])C3=C4C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])O[C@]([H])(C([H])([H])[C@]6([H])C([H])([H])[C@@]5(O[H])C([H])([H])C6(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]6([H])C7=C(C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[S]([O-])(=O)=O)C7([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S]([O-])(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C55H88O17S3.3Na/c1-28(34-11-13-36-32-21-44(70-73(60,61)62)40-23-41(56)46(72-75(66,67)68)26-53(40,8)38(32)16-18-51(34,36)6)10-15-47-55(59)24-31(50(4,5)27-55)20-43(69-47)29(2)35-12-14-37-33-22-45(71-74(63,64)65)48-30(3)49(58)42(57)25-54(48,9)39(33)17-19-52(35,37)7;;;/h28-31,34-35,37-38,40-49,56-59H,10-27H2,1-9H3,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/q;3*+1/p-3/t28-,29+,30-,31-,34-,35-,37-,38+,40-,41-,42+,43-,44+,45+,46+,47+,48-,49-,51-,52-,53-,54-,55-;;;/m1.../s1
> <INCHI_KEY>
BEILSYOOVBWUJL-POEDGDGXSA-K
> <FORMULA>
C55H85Na3O17S3
> <MOLECULAR_WEIGHT>
1183.42
> <EXACT_MASS>
1182.46419764
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
120.19227843276607
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trisodium (1R,2R,4S,5R,7S,8S,14R,15R)-14-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11S,14R,15R)-4,5-dihydroxy-2,6,15-trimethyl-8-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1-hydroxy-7,7-dimethyl-3-oxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-5-hydroxy-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-8-yl sulfate
> <ALOGPS_LOGP>
1.72
> <JCHEM_LOGP>
1.6186604229189456
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
-1.5538258949620056
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.108363250057965
> <JCHEM_PKA_STRONGEST_BASIC>
-3.160799741123066
> <JCHEM_POLAR_SURFACE_AREA>
289.43999999999994
> <JCHEM_REFRACTIVITY>
275.0330000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.50e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trisodium (1R,2R,4S,5R,7S,8S,14R,15R)-14-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11S,14R,15R)-4,5-dihydroxy-2,6,15-trimethyl-8-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1-hydroxy-7,7-dimethyl-3-oxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-5-hydroxy-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-8-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034201 (amaroxocane A)
RDKit 3D
163169 0 0 0 0 0 0 0 0999 V2000
3.7261 0.4055 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 0.6198 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1204 1.6497 0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5384 3.0822 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 4.1120 -0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1832 3.8947 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 2.9253 -0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0468 3.1172 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 3.3627 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 4.1810 -1.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5268 5.6512 -2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 3.6651 -3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 1.4290 -0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6254 0.7713 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 0.5951 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -0.0770 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4939 -1.4776 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -0.0985 0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0429 1.3253 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5623 1.2204 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8696 -0.0723 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0672 -0.6957 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2943 -0.1062 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5925 -0.2061 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7234 0.0854 1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9256 1.5805 1.7389 S 0 0 2 0 0 6 0 0 0 0 0 0
-13.3688 1.6788 1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3922 2.4885 0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1557 1.5417 2.9801 O 0 0 0 0 0 1 0 0 0 0 0 0
-10.7741 -1.6480 -0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0982 -1.8321 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3084 -3.3003 -1.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5655 -3.4410 -2.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1285 -3.8929 -2.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0652 -3.3550 -3.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5106 -4.3135 -4.7525 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.5807 -5.4367 -4.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8934 -4.6488 -4.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3562 -3.4673 -5.9290 O 0 0 0 0 0 1 0 0 0 0 0 0
-9.7908 -3.6299 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5353 -2.1497 -1.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3007 -1.2705 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2751 -2.0906 -0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0020 -2.7085 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 -2.2142 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 -0.6774 -0.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4083 -0.1851 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 1.1645 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 0.9865 0.9735 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1537 1.3367 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 1.4322 3.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 0.1748 2.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7499 0.2105 2.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6262 -0.0656 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1086 -0.4681 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7825 0.2009 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6876 -0.0639 1.1457 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2108 -1.5302 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1607 -0.0707 2.0106 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5681 -1.5632 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8867 0.6839 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0929 1.5424 1.2617 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9285 1.7294 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9267 0.9154 2.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5459 -0.2640 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0841 0.6624 3.6545 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6228 -0.4894 4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5469 0.6345 3.3495 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6643 0.1916 4.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0655 0.9481 5.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6957 0.4129 7.1654 S 0 0 1 0 0 6 0 0 0 0 0 0
10.5780 1.1999 8.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2772 0.7230 7.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0099 -1.0123 7.1280 O 0 0 0 0 0 1 0 0 0 0 0 0
8.1910 0.4852 4.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7285 -4.3828 -3.0339 Na 0 0 0 0 0 15 0 0 0 0 0 0
8.4821 0.9782 -0.1437 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.5860 3.0693 -3.7516 Na 0 0 0 0 0 15 0 0 0 0 0 0
2.8635 0.2570 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 1.2554 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -0.4856 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 -0.3358 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 1.6508 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 3.0768 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 3.4777 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 5.0876 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 4.8472 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 3.5384 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 4.0382 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 3.9568 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 2.4941 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1727 6.0840 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 6.2721 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 5.7313 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 4.2141 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 2.5996 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 3.7864 -4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 0.8750 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -0.2070 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 1.3473 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 1.5808 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 0.0064 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 0.5234 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 -1.8793 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 -2.1702 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -1.4728 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 -0.6581 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 1.7212 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 2.0246 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0153 2.0776 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 1.1909 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1280 0.9440 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4401 -0.6250 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5689 0.4949 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8687 -2.2964 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1406 -1.1943 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9479 -1.5134 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4016 -3.8730 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4085 -3.8454 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2712 -4.9800 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7575 -4.2609 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9805 -3.9704 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2133 -1.1095 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9203 -0.2764 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5771 -1.7289 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4991 -2.7212 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0478 -3.8006 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9434 -2.5138 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 -2.5586 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 -2.7006 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 0.8966 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2869 -0.3924 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 -0.6709 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 1.9008 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 2.2823 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 0.5459 2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 1.4589 4.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0380 2.3423 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8797 -0.6483 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8138 -0.2003 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0111 -1.5591 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4622 -0.1371 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9647 1.2805 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 -1.7026 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -2.2236 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 -1.8214 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2644 -2.0533 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1037 -2.1220 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1938 1.3735 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7477 2.5358 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4296 0.8912 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.1337 -0.6176 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2225 1.5643 4.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6999 -0.3714 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4564 -1.4680 4.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1666 -0.5046 5.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.8049 -0.8798 4.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9741 1.5355 4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5746 -0.1128 4.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
18 46 1 0
24 23 1 0
34 35 1 0
23 22 1 0
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68 69 1 0
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54 53 2 0
32 33 1 0
43 22 1 0
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31 30 1 0
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53 52 1 0
57 56 1 0
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41 40 1 0
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26 29 1 1
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22 21 2 0
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26 28 2 0
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35 36 1 0
71 73 2 0
34 32 1 0
36 39 1 6
34 40 1 0
32 31 1 0
36 37 2 0
41 43 1 0
36 38 2 0
10 9 1 0
7 9 1 0
7 13 1 0
13 48 1 0
48 3 1 0
3 4 1 0
4 5 1 0
5 10 1 0
62 64 1 0
10 11 1 6
30 24 1 0
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21 20 1 0
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20 19 1 0
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19 18 1 0
13 14 1 0
62 61 1 0
14 15 1 0
15 16 1 0
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16 17 1 0
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34120 1 6
32118 1 1
31116 1 0
31117 1 0
40121 1 0
40122 1 0
30115 1 1
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23112 1 0
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43126 1 1
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45130 1 0
44127 1 0
44128 1 0
20110 1 0
20111 1 0
19108 1 0
19109 1 0
18107 1 1
33119 1 0
42123 1 0
42124 1 0
42125 1 0
47131 1 0
47132 1 0
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62152 1 1
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66156 1 1
61150 1 0
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51138 1 0
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60147 1 0
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14 99 1 0
14100 1 0
15101 1 0
15102 1 0
17104 1 0
17105 1 0
17106 1 0
1 79 1 0
1 80 1 0
1 81 1 0
M CHG 6 29 -1 39 -1 74 -1 76 1 77 1 78 1
M END
PDB for NP0034201 (amaroxocane A)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 3.726 0.406 -1.392 0.00 0.00 C+0 HETATM 2 C UNK 0 3.301 0.620 0.074 0.00 0.00 C+0 HETATM 3 C UNK 0 2.120 1.650 0.161 0.00 0.00 C+0 HETATM 4 C UNK 0 2.538 3.082 -0.217 0.00 0.00 C+0 HETATM 5 C UNK 0 1.430 4.112 -0.502 0.00 0.00 C+0 HETATM 6 C UNK 0 0.183 3.895 0.354 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.675 2.925 -0.462 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.047 3.117 -0.132 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.444 3.363 -1.925 0.00 0.00 C+0 HETATM 10 C UNK 0 0.868 4.181 -1.955 0.00 0.00 C+0 HETATM 11 C UNK 0 0.527 5.651 -2.295 0.00 0.00 C+0 HETATM 12 C UNK 0 1.808 3.665 -3.051 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.287 1.429 -0.287 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.625 0.771 1.073 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.115 0.595 1.426 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.022 -0.077 0.358 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.494 -1.478 0.032 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.514 -0.099 0.826 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.043 1.325 1.105 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.562 1.220 1.130 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.870 -0.072 0.426 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.067 -0.696 0.449 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.294 -0.106 1.118 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.592 -0.206 0.291 0.00 0.00 C+0 HETATM 25 O UNK 0 -11.723 0.085 1.114 0.00 0.00 O+0 HETATM 26 S UNK 0 -11.926 1.581 1.739 0.00 0.00 S+0 HETATM 27 O UNK 0 -13.369 1.679 1.936 0.00 0.00 O+0 HETATM 28 O UNK 0 -11.392 2.489 0.728 0.00 0.00 O+0 HETATM 29 O UNK 0 -11.156 1.542 2.980 0.00 0.00 O-1 HETATM 30 C UNK 0 -10.774 -1.648 -0.253 0.00 0.00 C+0 HETATM 31 C UNK 0 -12.098 -1.832 -1.026 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.308 -3.300 -1.407 0.00 0.00 C+0 HETATM 33 O UNK 0 -13.566 -3.441 -2.072 0.00 0.00 O+0 HETATM 34 C UNK 0 -11.129 -3.893 -2.198 0.00 0.00 C+0 HETATM 35 O UNK 0 -11.065 -3.355 -3.514 0.00 0.00 O+0 HETATM 36 S UNK 0 -11.511 -4.314 -4.753 0.00 0.00 S+0 HETATM 37 O UNK 0 -10.581 -5.437 -4.681 0.00 0.00 O+0 HETATM 38 O UNK 0 -12.893 -4.649 -4.416 0.00 0.00 O+0 HETATM 39 O UNK 0 -11.356 -3.467 -5.929 0.00 0.00 O-1 HETATM 40 C UNK 0 -9.791 -3.630 -1.493 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.535 -2.150 -1.069 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.301 -1.270 -2.327 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.275 -2.091 -0.124 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.002 -2.708 -0.748 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.713 -2.214 -0.086 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.595 -0.677 -0.146 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.408 -0.185 -1.596 0.00 0.00 C+0 HETATM 48 O UNK 0 1.074 1.165 -0.680 0.00 0.00 O+0 HETATM 49 C UNK 0 4.519 0.987 0.974 0.00 0.00 C+0 HETATM 50 C UNK 0 4.154 1.337 2.421 0.00 0.00 C+0 HETATM 51 C UNK 0 5.515 1.432 3.090 0.00 0.00 C+0 HETATM 52 C UNK 0 6.239 0.175 2.600 0.00 0.00 C+0 HETATM 53 C UNK 0 7.750 0.211 2.791 0.00 0.00 C+0 HETATM 54 C UNK 0 8.626 -0.066 1.798 0.00 0.00 C+0 HETATM 55 C UNK 0 8.109 -0.468 0.431 0.00 0.00 C+0 HETATM 56 C UNK 0 6.782 0.201 0.094 0.00 0.00 C+0 HETATM 57 C UNK 0 5.688 -0.064 1.146 0.00 0.00 C+0 HETATM 58 C UNK 0 5.211 -1.530 1.067 0.00 0.00 C+0 HETATM 59 C UNK 0 10.161 -0.071 2.011 0.00 0.00 C+0 HETATM 60 C UNK 0 10.568 -1.563 1.993 0.00 0.00 C+0 HETATM 61 C UNK 0 10.887 0.684 0.849 0.00 0.00 C+0 HETATM 62 C UNK 0 12.093 1.542 1.262 0.00 0.00 C+0 HETATM 63 O UNK 0 12.928 1.729 0.110 0.00 0.00 O+0 HETATM 64 C UNK 0 12.927 0.915 2.383 0.00 0.00 C+0 HETATM 65 O UNK 0 13.546 -0.264 1.847 0.00 0.00 O+0 HETATM 66 C UNK 0 12.084 0.662 3.655 0.00 0.00 C+0 HETATM 67 C UNK 0 12.623 -0.489 4.510 0.00 0.00 C+0 HETATM 68 C UNK 0 10.547 0.635 3.349 0.00 0.00 C+0 HETATM 69 C UNK 0 9.664 0.192 4.531 0.00 0.00 C+0 HETATM 70 O UNK 0 10.066 0.948 5.670 0.00 0.00 O+0 HETATM 71 S UNK 0 9.696 0.413 7.165 0.00 0.00 S+0 HETATM 72 O UNK 0 10.578 1.200 8.021 0.00 0.00 O+0 HETATM 73 O UNK 0 8.277 0.723 7.302 0.00 0.00 O+0 HETATM 74 O UNK 0 10.010 -1.012 7.128 0.00 0.00 O-1 HETATM 75 C UNK 0 8.191 0.485 4.216 0.00 0.00 C+0 HETATM 76 Na UNK 0 -9.729 -4.383 -3.034 0.00 0.00 Na+1 HETATM 77 Na UNK 0 8.482 0.978 -0.144 0.00 0.00 Na+1 HETATM 78 Na UNK 0 7.586 3.069 -3.752 0.00 0.00 Na+1 HETATM 79 H UNK 0 2.864 0.257 -2.049 0.00 0.00 H+0 HETATM 80 H UNK 0 4.299 1.255 -1.775 0.00 0.00 H+0 HETATM 81 H UNK 0 4.345 -0.486 -1.507 0.00 0.00 H+0 HETATM 82 H UNK 0 2.883 -0.336 0.417 0.00 0.00 H+0 HETATM 83 H UNK 0 1.783 1.651 1.200 0.00 0.00 H+0 HETATM 84 H UNK 0 3.248 3.077 -1.047 0.00 0.00 H+0 HETATM 85 H UNK 0 3.122 3.478 0.626 0.00 0.00 H+0 HETATM 86 H UNK 0 1.866 5.088 -0.245 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.346 4.847 0.488 0.00 0.00 H+0 HETATM 88 H UNK 0 0.404 3.538 1.364 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.293 4.038 -0.322 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.290 3.957 -2.293 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.391 2.494 -2.593 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.173 6.084 -1.571 0.00 0.00 H+0 HETATM 93 H UNK 0 1.430 6.272 -2.297 0.00 0.00 H+0 HETATM 94 H UNK 0 0.066 5.731 -3.286 0.00 0.00 H+0 HETATM 95 H UNK 0 2.756 4.214 -3.051 0.00 0.00 H+0 HETATM 96 H UNK 0 2.027 2.600 -2.932 0.00 0.00 H+0 HETATM 97 H UNK 0 1.357 3.786 -4.043 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.869 0.875 -1.031 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.130 -0.207 1.120 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.174 1.347 1.889 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.508 1.581 1.689 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.171 0.006 2.351 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.969 0.523 -0.557 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.966 -1.879 -0.866 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.668 -2.170 0.862 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.422 -1.473 -0.183 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.560 -0.658 1.773 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.677 1.721 2.058 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.730 2.025 0.320 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.015 2.078 0.622 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.912 1.191 2.168 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.128 0.944 1.377 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.440 -0.625 2.076 0.00 0.00 H+0 HETATM 114 H UNK 0 -10.569 0.495 -0.551 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.869 -2.296 0.633 0.00 0.00 H+0 HETATM 116 H UNK 0 -12.141 -1.194 -1.916 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.948 -1.513 -0.409 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.402 -3.873 -0.476 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.409 -3.845 -2.959 0.00 0.00 H+0 HETATM 120 H UNK 0 -11.271 -4.980 -2.252 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.758 -4.261 -0.594 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.980 -3.970 -2.150 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.213 -1.109 -2.905 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.920 -0.276 -2.072 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.577 -1.729 -3.008 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.499 -2.721 0.751 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.048 -3.801 -0.648 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.943 -2.514 -1.822 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.697 -2.559 0.957 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.872 -2.701 -0.585 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.244 0.897 -1.648 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.287 -0.392 -2.216 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.553 -0.671 -2.075 0.00 0.00 H+0 HETATM 134 H UNK 0 4.956 1.901 0.546 0.00 0.00 H+0 HETATM 135 H UNK 0 3.614 2.282 2.514 0.00 0.00 H+0 HETATM 136 H UNK 0 3.547 0.546 2.877 0.00 0.00 H+0 HETATM 137 H UNK 0 5.420 1.459 4.181 0.00 0.00 H+0 HETATM 138 H UNK 0 6.038 2.342 2.771 0.00 0.00 H+0 HETATM 139 H UNK 0 5.880 -0.648 3.238 0.00 0.00 H+0 HETATM 140 H UNK 0 8.814 -0.200 -0.361 0.00 0.00 H+0 HETATM 141 H UNK 0 8.011 -1.559 0.391 0.00 0.00 H+0 HETATM 142 H UNK 0 6.462 -0.137 -0.897 0.00 0.00 H+0 HETATM 143 H UNK 0 6.965 1.281 0.003 0.00 0.00 H+0 HETATM 144 H UNK 0 4.353 -1.703 1.727 0.00 0.00 H+0 HETATM 145 H UNK 0 6.000 -2.224 1.380 0.00 0.00 H+0 HETATM 146 H UNK 0 4.917 -1.821 0.056 0.00 0.00 H+0 HETATM 147 H UNK 0 10.264 -2.053 1.060 0.00 0.00 H+0 HETATM 148 H UNK 0 10.104 -2.122 2.813 0.00 0.00 H+0 HETATM 149 H UNK 0 11.645 -1.710 2.062 0.00 0.00 H+0 HETATM 150 H UNK 0 11.188 -0.027 0.067 0.00 0.00 H+0 HETATM 151 H UNK 0 10.194 1.373 0.347 0.00 0.00 H+0 HETATM 152 H UNK 0 11.748 2.536 1.571 0.00 0.00 H+0 HETATM 153 H UNK 0 13.430 0.891 0.043 0.00 0.00 H+0 HETATM 154 H UNK 0 13.758 1.589 2.627 0.00 0.00 H+0 HETATM 155 H UNK 0 14.134 -0.618 2.537 0.00 0.00 H+0 HETATM 156 H UNK 0 12.223 1.564 4.271 0.00 0.00 H+0 HETATM 157 H UNK 0 13.700 -0.371 4.674 0.00 0.00 H+0 HETATM 158 H UNK 0 12.456 -1.468 4.056 0.00 0.00 H+0 HETATM 159 H UNK 0 12.167 -0.505 5.502 0.00 0.00 H+0 HETATM 160 H UNK 0 10.293 1.701 3.209 0.00 0.00 H+0 HETATM 161 H UNK 0 9.805 -0.880 4.708 0.00 0.00 H+0 HETATM 162 H UNK 0 7.974 1.536 4.451 0.00 0.00 H+0 HETATM 163 H UNK 0 7.575 -0.113 4.899 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 49 3 1 82 CONECT 3 48 4 2 83 CONECT 4 3 5 84 85 CONECT 5 4 10 6 86 CONECT 6 5 7 87 88 CONECT 7 9 13 6 8 CONECT 8 7 89 CONECT 9 10 7 90 91 CONECT 10 9 5 11 12 CONECT 11 10 92 93 94 CONECT 12 10 95 96 97 CONECT 13 7 48 14 98 CONECT 14 13 15 99 100 CONECT 15 14 16 101 102 CONECT 16 18 15 17 103 CONECT 17 16 104 105 106 CONECT 18 46 16 19 107 CONECT 19 20 18 108 109 CONECT 20 21 19 110 111 CONECT 21 22 46 20 CONECT 22 23 43 21 CONECT 23 24 22 112 113 CONECT 24 23 25 30 114 CONECT 25 24 26 CONECT 26 25 29 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 26 CONECT 30 31 41 24 115 CONECT 31 30 32 116 117 CONECT 32 33 34 31 118 CONECT 33 32 119 CONECT 34 35 32 40 120 CONECT 35 34 36 CONECT 36 35 39 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 36 CONECT 40 41 34 121 122 CONECT 41 42 40 30 43 CONECT 42 41 123 124 125 CONECT 43 22 44 41 126 CONECT 44 43 45 127 128 CONECT 45 46 44 129 130 CONECT 46 18 47 45 21 CONECT 47 46 131 132 133 CONECT 48 13 3 CONECT 49 50 57 2 134 CONECT 50 51 49 135 136 CONECT 51 52 50 137 138 CONECT 52 53 57 51 139 CONECT 53 75 54 52 CONECT 54 59 53 55 CONECT 55 54 56 140 141 CONECT 56 57 55 142 143 CONECT 57 56 52 49 58 CONECT 58 57 144 145 146 CONECT 59 54 60 61 68 CONECT 60 59 147 148 149 CONECT 61 62 59 150 151 CONECT 62 63 64 61 152 CONECT 63 62 153 CONECT 64 65 62 66 154 CONECT 65 64 155 CONECT 66 67 64 68 156 CONECT 67 66 157 158 159 CONECT 68 69 66 59 160 CONECT 69 68 75 70 161 CONECT 70 69 71 CONECT 71 70 74 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 71 CONECT 75 69 53 162 163 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 6 CONECT 88 6 CONECT 89 8 CONECT 90 9 CONECT 91 9 CONECT 92 11 CONECT 93 11 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 14 CONECT 100 14 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 19 CONECT 109 19 CONECT 110 20 CONECT 111 20 CONECT 112 23 CONECT 113 23 CONECT 114 24 CONECT 115 30 CONECT 116 31 CONECT 117 31 CONECT 118 32 CONECT 119 33 CONECT 120 34 CONECT 121 40 CONECT 122 40 CONECT 123 42 CONECT 124 42 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 44 CONECT 129 45 CONECT 130 45 CONECT 131 47 CONECT 132 47 CONECT 133 47 CONECT 134 49 CONECT 135 50 CONECT 136 50 CONECT 137 51 CONECT 138 51 CONECT 139 52 CONECT 140 55 CONECT 141 55 CONECT 142 56 CONECT 143 56 CONECT 144 58 CONECT 145 58 CONECT 146 58 CONECT 147 60 CONECT 148 60 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 67 CONECT 159 67 CONECT 160 68 CONECT 161 69 CONECT 162 75 CONECT 163 75 MASTER 0 0 0 0 0 0 0 0 163 0 338 0 END SMILES for NP0034201 (amaroxocane A)[Na+].[Na+].[Na+].[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])C3=C4C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])O[C@]([H])(C([H])([H])[C@]6([H])C([H])([H])[C@@]5(O[H])C([H])([H])C6(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]6([H])C7=C(C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[S]([O-])(=O)=O)C7([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S]([O-])(=O)=O INCHI for NP0034201 (amaroxocane A)InChI=1S/C55H88O17S3.3Na/c1-28(34-11-13-36-32-21-44(70-73(60,61)62)40-23-41(56)46(72-75(66,67)68)26-53(40,8)38(32)16-18-51(34,36)6)10-15-47-55(59)24-31(50(4,5)27-55)20-43(69-47)29(2)35-12-14-37-33-22-45(71-74(63,64)65)48-30(3)49(58)42(57)25-54(48,9)39(33)17-19-52(35,37)7;;;/h28-31,34-35,37-38,40-49,56-59H,10-27H2,1-9H3,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/q;3*+1/p-3/t28-,29+,30-,31-,34-,35-,37-,38+,40-,41-,42+,43-,44+,45+,46+,47+,48-,49-,51-,52-,53-,54-,55-;;;/m1.../s1 3D Structure for NP0034201 (amaroxocane A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H85Na3O17S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1183.4200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1182.46420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | trisodium (1R,2R,4S,5R,7S,8S,14R,15R)-14-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11S,14R,15R)-4,5-dihydroxy-2,6,15-trimethyl-8-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1-hydroxy-7,7-dimethyl-3-oxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-5-hydroxy-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | trisodium (1R,2R,4S,5R,7S,8S,14R,15R)-14-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11S,14R,15R)-4,5-dihydroxy-2,6,15-trimethyl-8-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1-hydroxy-7,7-dimethyl-3-oxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-5-hydroxy-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[Na+].[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])C3=C4C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])O[C@]([H])(C([H])([H])[C@]6([H])C([H])([H])[C@@]5(O[H])C([H])([H])C6(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]6([H])C7=C(C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[S]([O-])(=O)=O)C7([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S]([O-])(=O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H88O17S3.3Na/c1-28(34-11-13-36-32-21-44(70-73(60,61)62)40-23-41(56)46(72-75(66,67)68)26-53(40,8)38(32)16-18-51(34,36)6)10-15-47-55(59)24-31(50(4,5)27-55)20-43(69-47)29(2)35-12-14-37-33-22-45(71-74(63,64)65)48-30(3)49(58)42(57)25-54(48,9)39(33)17-19-52(35,37)7;;;/h28-31,34-35,37-38,40-49,56-59H,10-27H2,1-9H3,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/q;3*+1/p-3/t28-,29+,30-,31-,34-,35-,37-,38+,40-,41-,42+,43-,44+,45+,46+,47+,48-,49-,51-,52-,53-,54-,55-;;;/m1.../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BEILSYOOVBWUJL-POEDGDGXSA-K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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