Showing NP-Card for hamigerol A (NP0033121)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:45:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033121 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | hamigerol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | hamigerol A is found in Hamigera hamigera. It was first documented in 2007 (Cheng, J. -F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033121 (hamigerol A)
Mrv1652306202101453D
168173 0 0 0 0 999 V2000
-4.7542 2.3552 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 1.2779 -0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7066 1.9403 -0.8999 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2150 2.8078 -2.0712 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1691 3.5851 -2.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3337 4.4876 -2.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2110 3.5484 -1.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1184 4.3109 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 2.5236 -2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 2.7421 -3.5812 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5387 1.3927 -4.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 3.5133 -4.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 2.9063 -0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1583 1.5938 0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6447 1.7683 0.5746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2152 0.6634 1.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1850 -0.6900 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.0472 1.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6543 2.4022 2.7659 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7466 2.3156 3.8388 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5294 1.0608 3.4678 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4933 0.4334 4.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7956 -0.8842 4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 -1.7754 3.3169 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1655 -1.0749 2.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4170 0.0968 2.9672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4900 -0.4126 4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8112 -1.5628 5.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9678 -2.3855 6.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7514 -2.5316 4.5313 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1451 -2.7661 5.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5682 -4.0754 4.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7722 -4.2385 3.7335 S 0 0 1 0 0 6 0 0 0 0 0 0
11.2439 -3.5955 2.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8964 -3.5378 4.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9441 -5.6833 3.6176 O 0 5 0 0 0 1 0 0 0 0 0 0
10.1118 -2.5424 6.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -3.4153 7.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7083 -1.1309 7.0808 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2354 -1.1410 8.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7197 -0.5059 6.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9156 0.6933 6.5847 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8374 1.6284 7.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2914 2.8181 8.1216 S 0 0 2 0 0 6 0 0 0 0 0 0
7.2761 2.1774 8.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7716 3.8209 7.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4868 3.2328 8.8498 O 0 5 0 0 0 1 0 0 0 0 0 0
7.1225 1.3649 5.4574 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9804 2.7396 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 0.2650 -0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8550 -0.8496 -1.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7187 -2.1055 -1.6286 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1435 -1.7003 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0571 -1.3744 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7419 -0.2083 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7372 0.8090 -1.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2072 0.2608 -0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8917 -0.5188 -0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4760 -1.0713 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6145 0.1357 -3.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1047 -0.0286 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4534 1.6087 -4.2085 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0827 1.9421 -4.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1220 3.3393 -5.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 4.0427 -5.9066 S 0 0 1 0 0 6 0 0 0 0 0 0
-6.0333 5.4550 -5.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 3.3994 -5.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2291 3.7219 -7.2959 O 0 5 0 0 0 1 0 0 0 0 0 0
-6.8215 1.0534 -6.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7345 1.3860 -7.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9267 -0.4458 -5.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6607 -1.2781 -6.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2850 -0.8183 -4.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3444 -2.2793 -4.4404 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2431 -3.2195 -5.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1898 -4.5488 -5.4628 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.5491 -4.0216 -5.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7610 -5.3138 -6.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8732 -5.1795 -4.1838 O 0 5 0 0 0 1 0 0 0 0 0 0
-7.2277 -2.5076 -3.4144 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3262 -6.2873 4.9245 Na 0 3 0 0 0 15 0 0 0 0 0 0
-5.4831 4.8896 4.3187 Na 0 3 0 0 0 15 0 0 0 0 0 0
7.8390 -1.8067 -9.5012 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.7298 7.9201 -9.5956 Na 0 3 0 0 0 15 0 0 0 0 0 0
-5.3228 1.9386 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 3.1654 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 2.8005 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 0.7287 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 1.1410 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 3.5607 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 2.1907 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 4.1836 -3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 5.3194 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 4.9509 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 5.0583 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 3.6424 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 4.8295 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 0.6973 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 0.8964 -4.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 1.5050 -4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 3.7088 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 4.4698 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 2.9415 -5.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 3.6483 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 0.8503 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 1.1721 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 2.7450 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 1.7821 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 0.5974 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 -0.9029 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -1.5095 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -0.7225 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 1.1827 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 3.2261 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 2.6101 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 3.2112 3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 2.2351 4.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1604 1.3502 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8587 -2.3110 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 -2.5394 3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 -1.8220 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 -0.7107 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 -1.1820 3.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 0.3866 4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -0.8566 4.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 -3.1009 5.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5822 -2.9862 7.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 -1.7422 6.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2478 -3.4954 4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9278 -2.1349 3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8457 -2.0180 4.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6340 -0.5393 7.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2829 -1.6616 8.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9652 -1.6438 9.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1226 -0.1298 8.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3759 -0.0837 5.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 0.3380 7.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 1.9690 5.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 2.0693 4.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1439 0.8198 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -0.5577 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 -1.0592 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 -2.5641 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -2.8514 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6180 -2.5388 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7564 1.1650 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1530 1.6862 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9687 -0.4094 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1172 1.0812 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 -1.6108 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 -1.7657 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3704 -0.2719 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2903 -0.9537 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7579 -0.0272 -4.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4383 0.7932 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2246 1.8452 -4.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6690 2.3038 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3061 1.7747 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8141 1.2362 -6.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 2.2706 -7.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0990 -0.6449 -4.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8275 -0.8612 -7.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 -1.3115 -7.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3729 -2.3023 -6.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0706 -0.7069 -5.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3063 -2.4326 -3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2877 -2.6864 -3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4363 -3.4356 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
23 22 2 0 0 0 0
80 54 1 0 0 0 0
71 72 1 0 0 0 0
55 54 2 0 0 0 0
63 64 1 0 0 0 0
23 24 1 0 0 0 0
22 21 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
26 21 1 0 0 0 0
71 73 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
58 59 1 1 0 0 0
60 73 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
18 26 1 0 0 0 0
50 2 1 0 0 0 0
37 38 2 0 0 0 0
39 40 1 0 0 0 0
2 3 1 0 0 0 0
31 32 1 0 0 0 0
55 56 1 0 0 0 0
28 29 1 1 0 0 0
2 1 1 0 0 0 0
26 27 1 1 0 0 0
54 53 1 0 0 0 0
18 16 1 0 0 0 0
58 57 1 0 0 0 0
16 17 1 0 0 0 0
57 56 1 0 0 0 0
16 15 1 0 0 0 0
58 53 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
63 69 1 0 0 0 0
74 75 1 0 0 0 0
63 62 1 0 0 0 0
42 43 1 0 0 0 0
69 71 1 0 0 0 0
32 33 1 0 0 0 0
4 5 1 0 0 0 0
33 36 1 6 0 0 0
5 10 1 0 0 0 0
4 3 1 0 0 0 0
33 34 2 0 0 0 0
3 49 1 0 0 0 0
33 35 2 0 0 0 0
49 13 1 0 0 0 0
75 76 1 0 0 0 0
13 7 1 0 0 0 0
76 79 1 1 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
64 65 1 0 0 0 0
31 37 1 0 0 0 0
65 68 1 6 0 0 0
60 55 1 0 0 0 0
73 74 1 0 0 0 0
76 77 2 0 0 0 0
53 52 1 0 0 0 0
76 78 2 0 0 0 0
52 51 1 0 0 0 0
65 66 2 0 0 0 0
31 30 1 0 0 0 0
65 67 2 0 0 0 0
37 39 1 0 0 0 0
10 11 1 6 0 0 0
39 41 1 0 0 0 0
10 12 1 0 0 0 0
28 30 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
28 41 1 0 0 0 0
7 8 1 1 0 0 0
51 50 1 0 0 0 0
43 44 1 0 0 0 0
50 58 1 0 0 0 0
44 47 1 1 0 0 0
74 80 1 0 0 0 0
69 70 1 0 0 0 0
44 45 2 0 0 0 0
28 23 1 0 0 0 0
44 46 2 0 0 0 0
41 42 1 0 0 0 0
13104 1 1 0 0 0
42 48 1 0 0 0 0
5 92 1 6 0 0 0
48 22 1 0 0 0 0
3 89 1 6 0 0 0
63158 1 1 0 0 0
69159 1 6 0 0 0
71161 1 1 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
73165 1 6 0 0 0
74166 1 1 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
53145 1 1 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
50140 1 6 0 0 0
70160 1 0 0 0 0
72162 1 0 0 0 0
72163 1 0 0 0 0
72164 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
2 88 1 1 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
31131 1 6 0 0 0
39132 1 1 0 0 0
30129 1 0 0 0 0
30130 1 0 0 0 0
41136 1 6 0 0 0
42137 1 1 0 0 0
48138 1 0 0 0 0
48139 1 0 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
21118 1 6 0 0 0
20116 1 0 0 0 0
20117 1 0 0 0 0
19114 1 0 0 0 0
19115 1 0 0 0 0
18113 1 6 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
29126 1 0 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
27123 1 0 0 0 0
27124 1 0 0 0 0
27125 1 0 0 0 0
16109 1 1 0 0 0
17110 1 0 0 0 0
17111 1 0 0 0 0
17112 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
M CHG 8 36 -1 47 -1 68 -1 79 -1 81 1 82 1 83 1 84 1
M END
3D MOL for NP0033121 (hamigerol A)
RDKit 3D
168173 0 0 0 0 0 0 0 0999 V2000
-4.7542 2.3552 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 1.2779 -0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7066 1.9403 -0.8999 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2150 2.8078 -2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 3.5851 -2.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3337 4.4876 -2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2110 3.5484 -1.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1184 4.3109 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 2.5236 -2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 2.7421 -3.5812 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5387 1.3927 -4.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 3.5133 -4.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 2.9063 -0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1583 1.5938 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 1.7683 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 0.6634 1.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1850 -0.6900 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.0472 1.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6543 2.4022 2.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 2.3156 3.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5294 1.0608 3.4678 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4933 0.4334 4.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7956 -0.8842 4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 -1.7754 3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 -1.0749 2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 0.0968 2.9672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4900 -0.4126 4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8112 -1.5628 5.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9678 -2.3855 6.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7514 -2.5316 4.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1451 -2.7661 5.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5682 -4.0754 4.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7722 -4.2385 3.7335 S 0 0 1 0 0 6 0 0 0 0 0 0
11.2439 -3.5955 2.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8964 -3.5378 4.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9441 -5.6833 3.6176 O 0 0 0 0 0 1 0 0 0 0 0 0
10.1118 -2.5424 6.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -3.4153 7.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7083 -1.1309 7.0808 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2354 -1.1410 8.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7197 -0.5059 6.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9156 0.6933 6.5847 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8374 1.6284 7.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2914 2.8181 8.1216 S 0 0 2 0 0 6 0 0 0 0 0 0
7.2761 2.1774 8.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7716 3.8209 7.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4868 3.2328 8.8498 O 0 0 0 0 0 1 0 0 0 0 0 0
7.1225 1.3649 5.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 2.7396 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 0.2650 -0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8550 -0.8496 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 -2.1055 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1435 -1.7003 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0571 -1.3744 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7419 -0.2083 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7372 0.8090 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2072 0.2608 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8917 -0.5188 -0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4760 -1.0713 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6145 0.1357 -3.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1047 -0.0286 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4534 1.6087 -4.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0827 1.9421 -4.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1220 3.3393 -5.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 4.0427 -5.9066 S 0 0 1 0 0 6 0 0 0 0 0 0
-6.0333 5.4550 -5.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 3.3994 -5.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2291 3.7219 -7.2959 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.8215 1.0534 -6.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7345 1.3860 -7.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9267 -0.4458 -5.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6607 -1.2781 -6.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2850 -0.8183 -4.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3444 -2.2793 -4.4404 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2431 -3.2195 -5.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1898 -4.5488 -5.4628 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.5491 -4.0216 -5.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7610 -5.3138 -6.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8732 -5.1795 -4.1838 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.2277 -2.5076 -3.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3262 -6.2873 4.9245 Na 0 0 0 0 0 15 0 0 0 0 0 0
-5.4831 4.8896 4.3187 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.8390 -1.8067 -9.5012 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.7298 7.9201 -9.5956 Na 0 0 0 0 0 15 0 0 0 0 0 0
-5.3228 1.9386 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 3.1654 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 2.8005 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 0.7287 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 1.1410 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 3.5607 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 2.1907 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 4.1836 -3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 5.3194 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 4.9509 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 5.0583 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 3.6424 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 4.8295 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 0.6973 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 0.8964 -4.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 1.5050 -4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 3.7088 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 4.4698 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 2.9415 -5.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 3.6483 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 0.8503 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 1.1721 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 2.7450 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 1.7821 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 0.5974 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 -0.9029 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -1.5095 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -0.7225 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 1.1827 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 3.2261 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 2.6101 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 3.2112 3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 2.2351 4.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1604 1.3502 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8587 -2.3110 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 -2.5394 3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 -1.8220 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 -0.7107 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 -1.1820 3.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 0.3866 4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -0.8566 4.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 -3.1009 5.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5822 -2.9862 7.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 -1.7422 6.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2478 -3.4954 4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9278 -2.1349 3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8457 -2.0180 4.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6340 -0.5393 7.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2829 -1.6616 8.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9652 -1.6438 9.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1226 -0.1298 8.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3759 -0.0837 5.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 0.3380 7.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 1.9690 5.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 2.0693 4.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1439 0.8198 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -0.5577 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 -1.0592 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 -2.5641 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -2.8514 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6180 -2.5388 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7564 1.1650 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1530 1.6862 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9687 -0.4094 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1172 1.0812 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 -1.6108 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 -1.7657 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3704 -0.2719 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2903 -0.9537 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7579 -0.0272 -4.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4383 0.7932 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2246 1.8452 -4.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6690 2.3038 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3061 1.7747 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8141 1.2362 -6.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 2.2706 -7.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0990 -0.6449 -4.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8275 -0.8612 -7.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 -1.3115 -7.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3729 -2.3023 -6.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0706 -0.7069 -5.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3063 -2.4326 -3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2877 -2.6864 -3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4363 -3.4356 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
23 22 2 0
80 54 1 0
71 72 1 0
55 54 2 0
63 64 1 0
23 24 1 0
22 21 1 0
26 25 1 0
25 24 1 0
26 21 1 0
71 73 1 0
60 61 1 1
60 62 1 0
58 59 1 1
60 73 1 0
21 20 1 0
20 19 1 0
19 18 1 0
18 26 1 0
50 2 1 0
37 38 2 0
39 40 1 0
2 3 1 0
31 32 1 0
55 56 1 0
28 29 1 1
2 1 1 0
26 27 1 1
54 53 1 0
18 16 1 0
58 57 1 0
16 17 1 0
57 56 1 0
16 15 1 0
58 53 1 0
15 14 1 0
14 13 1 0
63 69 1 0
74 75 1 0
63 62 1 0
42 43 1 0
69 71 1 0
32 33 1 0
4 5 1 0
33 36 1 6
5 10 1 0
4 3 1 0
33 34 2 0
3 49 1 0
33 35 2 0
49 13 1 0
75 76 1 0
13 7 1 0
76 79 1 1
7 9 1 0
9 10 1 0
64 65 1 0
31 37 1 0
65 68 1 6
60 55 1 0
73 74 1 0
76 77 2 0
53 52 1 0
76 78 2 0
52 51 1 0
65 66 2 0
31 30 1 0
65 67 2 0
37 39 1 0
10 11 1 6
39 41 1 0
10 12 1 0
28 30 1 0
5 6 1 0
6 7 1 0
28 41 1 0
7 8 1 1
51 50 1 0
43 44 1 0
50 58 1 0
44 47 1 1
74 80 1 0
69 70 1 0
44 45 2 0
28 23 1 0
44 46 2 0
41 42 1 0
13104 1 1
42 48 1 0
5 92 1 6
48 22 1 0
3 89 1 6
63158 1 1
69159 1 6
71161 1 1
62156 1 0
62157 1 0
73165 1 6
74166 1 1
80167 1 0
80168 1 0
57148 1 0
57149 1 0
56146 1 0
56147 1 0
53145 1 1
52143 1 0
52144 1 0
51141 1 0
51142 1 0
50140 1 6
70160 1 0
72162 1 0
72163 1 0
72164 1 0
61153 1 0
61154 1 0
61155 1 0
59150 1 0
59151 1 0
59152 1 0
2 88 1 1
1 85 1 0
1 86 1 0
1 87 1 0
4 90 1 0
4 91 1 0
31131 1 6
39132 1 1
30129 1 0
30130 1 0
41136 1 6
42137 1 1
48138 1 0
48139 1 0
25121 1 0
25122 1 0
24119 1 0
24120 1 0
21118 1 6
20116 1 0
20117 1 0
19114 1 0
19115 1 0
18113 1 6
40133 1 0
40134 1 0
40135 1 0
29126 1 0
29127 1 0
29128 1 0
27123 1 0
27124 1 0
27125 1 0
16109 1 1
17110 1 0
17111 1 0
17112 1 0
15107 1 0
15108 1 0
14105 1 0
14106 1 0
11 98 1 0
11 99 1 0
11100 1 0
12101 1 0
12102 1 0
12103 1 0
6 93 1 0
6 94 1 0
8 95 1 0
8 96 1 0
8 97 1 0
M CHG 8 36 -1 47 -1 68 -1 79 -1 81 1 82 1 83 1 84 1
M END
3D SDF for NP0033121 (hamigerol A)
Mrv1652306202101453D
168173 0 0 0 0 999 V2000
-4.7542 2.3552 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 1.2779 -0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7066 1.9403 -0.8999 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2150 2.8078 -2.0712 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1691 3.5851 -2.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3337 4.4876 -2.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2110 3.5484 -1.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1184 4.3109 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 2.5236 -2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 2.7421 -3.5812 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5387 1.3927 -4.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 3.5133 -4.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 2.9063 -0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1583 1.5938 0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6447 1.7683 0.5746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2152 0.6634 1.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1850 -0.6900 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.0472 1.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6543 2.4022 2.7659 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7466 2.3156 3.8388 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5294 1.0608 3.4678 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4933 0.4334 4.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7956 -0.8842 4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 -1.7754 3.3169 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1655 -1.0749 2.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4170 0.0968 2.9672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4900 -0.4126 4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8112 -1.5628 5.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9678 -2.3855 6.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7514 -2.5316 4.5313 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1451 -2.7661 5.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5682 -4.0754 4.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7722 -4.2385 3.7335 S 0 0 1 0 0 6 0 0 0 0 0 0
11.2439 -3.5955 2.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8964 -3.5378 4.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9441 -5.6833 3.6176 O 0 5 0 0 0 1 0 0 0 0 0 0
10.1118 -2.5424 6.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -3.4153 7.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7083 -1.1309 7.0808 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2354 -1.1410 8.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7197 -0.5059 6.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9156 0.6933 6.5847 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8374 1.6284 7.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2914 2.8181 8.1216 S 0 0 2 0 0 6 0 0 0 0 0 0
7.2761 2.1774 8.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7716 3.8209 7.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4868 3.2328 8.8498 O 0 5 0 0 0 1 0 0 0 0 0 0
7.1225 1.3649 5.4574 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9804 2.7396 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 0.2650 -0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8550 -0.8496 -1.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7187 -2.1055 -1.6286 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1435 -1.7003 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0571 -1.3744 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7419 -0.2083 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7372 0.8090 -1.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2072 0.2608 -0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8917 -0.5188 -0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4760 -1.0713 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6145 0.1357 -3.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1047 -0.0286 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4534 1.6087 -4.2085 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0827 1.9421 -4.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1220 3.3393 -5.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 4.0427 -5.9066 S 0 0 1 0 0 6 0 0 0 0 0 0
-6.0333 5.4550 -5.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 3.3994 -5.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2291 3.7219 -7.2959 O 0 5 0 0 0 1 0 0 0 0 0 0
-6.8215 1.0534 -6.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7345 1.3860 -7.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9267 -0.4458 -5.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6607 -1.2781 -6.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2850 -0.8183 -4.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3444 -2.2793 -4.4404 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2431 -3.2195 -5.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1898 -4.5488 -5.4628 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.5491 -4.0216 -5.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7610 -5.3138 -6.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8732 -5.1795 -4.1838 O 0 5 0 0 0 1 0 0 0 0 0 0
-7.2277 -2.5076 -3.4144 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3262 -6.2873 4.9245 Na 0 3 0 0 0 15 0 0 0 0 0 0
-5.4831 4.8896 4.3187 Na 0 3 0 0 0 15 0 0 0 0 0 0
7.8390 -1.8067 -9.5012 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.7298 7.9201 -9.5956 Na 0 3 0 0 0 15 0 0 0 0 0 0
-5.3228 1.9386 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 3.1654 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 2.8005 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 0.7287 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 1.1410 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 3.5607 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 2.1907 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 4.1836 -3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 5.3194 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 4.9509 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 5.0583 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 3.6424 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 4.8295 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 0.6973 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 0.8964 -4.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 1.5050 -4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 3.7088 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 4.4698 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 2.9415 -5.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 3.6483 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 0.8503 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 1.1721 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 2.7450 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 1.7821 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 0.5974 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 -0.9029 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -1.5095 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -0.7225 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 1.1827 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 3.2261 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 2.6101 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 3.2112 3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 2.2351 4.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1604 1.3502 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8587 -2.3110 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 -2.5394 3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 -1.8220 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 -0.7107 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 -1.1820 3.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 0.3866 4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -0.8566 4.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 -3.1009 5.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5822 -2.9862 7.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 -1.7422 6.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2478 -3.4954 4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9278 -2.1349 3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8457 -2.0180 4.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6340 -0.5393 7.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2829 -1.6616 8.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9652 -1.6438 9.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1226 -0.1298 8.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3759 -0.0837 5.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 0.3380 7.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 1.9690 5.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 2.0693 4.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1439 0.8198 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -0.5577 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 -1.0592 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 -2.5641 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -2.8514 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6180 -2.5388 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7564 1.1650 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1530 1.6862 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9687 -0.4094 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1172 1.0812 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 -1.6108 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 -1.7657 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3704 -0.2719 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2903 -0.9537 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7579 -0.0272 -4.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4383 0.7932 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2246 1.8452 -4.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6690 2.3038 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3061 1.7747 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8141 1.2362 -6.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 2.2706 -7.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0990 -0.6449 -4.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8275 -0.8612 -7.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 -1.3115 -7.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3729 -2.3023 -6.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0706 -0.7069 -5.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3063 -2.4326 -3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2877 -2.6864 -3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4363 -3.4356 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
23 22 2 0 0 0 0
80 54 1 0 0 0 0
71 72 1 0 0 0 0
55 54 2 0 0 0 0
63 64 1 0 0 0 0
23 24 1 0 0 0 0
22 21 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
26 21 1 0 0 0 0
71 73 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
58 59 1 1 0 0 0
60 73 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
18 26 1 0 0 0 0
50 2 1 0 0 0 0
37 38 2 0 0 0 0
39 40 1 0 0 0 0
2 3 1 0 0 0 0
31 32 1 0 0 0 0
55 56 1 0 0 0 0
28 29 1 1 0 0 0
2 1 1 0 0 0 0
26 27 1 1 0 0 0
54 53 1 0 0 0 0
18 16 1 0 0 0 0
58 57 1 0 0 0 0
16 17 1 0 0 0 0
57 56 1 0 0 0 0
16 15 1 0 0 0 0
58 53 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
63 69 1 0 0 0 0
74 75 1 0 0 0 0
63 62 1 0 0 0 0
42 43 1 0 0 0 0
69 71 1 0 0 0 0
32 33 1 0 0 0 0
4 5 1 0 0 0 0
33 36 1 6 0 0 0
5 10 1 0 0 0 0
4 3 1 0 0 0 0
33 34 2 0 0 0 0
3 49 1 0 0 0 0
33 35 2 0 0 0 0
49 13 1 0 0 0 0
75 76 1 0 0 0 0
13 7 1 0 0 0 0
76 79 1 1 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
64 65 1 0 0 0 0
31 37 1 0 0 0 0
65 68 1 6 0 0 0
60 55 1 0 0 0 0
73 74 1 0 0 0 0
76 77 2 0 0 0 0
53 52 1 0 0 0 0
76 78 2 0 0 0 0
52 51 1 0 0 0 0
65 66 2 0 0 0 0
31 30 1 0 0 0 0
65 67 2 0 0 0 0
37 39 1 0 0 0 0
10 11 1 6 0 0 0
39 41 1 0 0 0 0
10 12 1 0 0 0 0
28 30 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
28 41 1 0 0 0 0
7 8 1 1 0 0 0
51 50 1 0 0 0 0
43 44 1 0 0 0 0
50 58 1 0 0 0 0
44 47 1 1 0 0 0
74 80 1 0 0 0 0
69 70 1 0 0 0 0
44 45 2 0 0 0 0
28 23 1 0 0 0 0
44 46 2 0 0 0 0
41 42 1 0 0 0 0
13104 1 1 0 0 0
42 48 1 0 0 0 0
5 92 1 6 0 0 0
48 22 1 0 0 0 0
3 89 1 6 0 0 0
63158 1 1 0 0 0
69159 1 6 0 0 0
71161 1 1 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
73165 1 6 0 0 0
74166 1 1 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
53145 1 1 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
50140 1 6 0 0 0
70160 1 0 0 0 0
72162 1 0 0 0 0
72163 1 0 0 0 0
72164 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
2 88 1 1 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
31131 1 6 0 0 0
39132 1 1 0 0 0
30129 1 0 0 0 0
30130 1 0 0 0 0
41136 1 6 0 0 0
42137 1 1 0 0 0
48138 1 0 0 0 0
48139 1 0 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
21118 1 6 0 0 0
20116 1 0 0 0 0
20117 1 0 0 0 0
19114 1 0 0 0 0
19115 1 0 0 0 0
18113 1 6 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
29126 1 0 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
27123 1 0 0 0 0
27124 1 0 0 0 0
27125 1 0 0 0 0
16109 1 1 0 0 0
17110 1 0 0 0 0
17111 1 0 0 0 0
17112 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
M CHG 8 36 -1 47 -1 68 -1 79 -1 81 1 82 1 83 1 84 1
M END
> <DATABASE_ID>
NP0033121
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[Na+].[Na+].[H]O[C@@]1([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]2(C3=C(C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]2([H])[C@@]1([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]5([H])C6=C(C([H])([H])C([H])([H])[C@]45C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C(=O)[C@]([H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[S]([O-])(=O)=O)C6([H])[H])[C@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C4([H])[H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H88O20S4.4Na/c1-28(35-13-15-37-33-23-42(72-77(59,60)61)47-30(3)49(57)44(74-79(65,66)67)26-54(47,9)39(33)18-20-52(35,37)7)12-17-46-56(11)25-32(51(5,6)76-56)22-41(71-46)29(2)36-14-16-38-34-24-43(73-78(62,63)64)48-31(4)50(58)45(75-80(68,69)70)27-55(48,10)40(34)19-21-53(36,38)8;;;;/h28-32,35-38,41-48,50,58H,12-27H2,1-11H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4/t28-,29+,30-,31-,32+,35-,36-,37+,38-,41-,42+,43+,44+,45+,46+,47-,48+,50-,52-,53-,54-,55-,56+;;;;/m1..../s1
> <INCHI_KEY>
VKGWQBSINLTUPE-IYAWKVPESA-J
> <FORMULA>
C56H84Na4O20S4
> <MOLECULAR_WEIGHT>
1297.47
> <EXACT_MASS>
1296.40295692
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
124.52660328980653
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tetrasodium (2S,4S,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7R,8S,11S,14R,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-5-oxo-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate
> <ALOGPS_LOGP>
1.82
> <JCHEM_LOGP>
1.0298467549331842
> <ALOGPS_LOGS>
-5.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
-1.8681367410159089
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.31694374681579
> <JCHEM_PKA_STRONGEST_BASIC>
-3.288835744023518
> <JCHEM_POLAR_SURFACE_AREA>
321.47999999999996
> <JCHEM_REFRACTIVITY>
287.83430000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.26e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium (2S,4S,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7R,8S,11S,14R,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-5-oxo-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033121 (hamigerol A)
RDKit 3D
168173 0 0 0 0 0 0 0 0999 V2000
-4.7542 2.3552 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 1.2779 -0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7066 1.9403 -0.8999 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2150 2.8078 -2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 3.5851 -2.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3337 4.4876 -2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2110 3.5484 -1.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1184 4.3109 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 2.5236 -2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 2.7421 -3.5812 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5387 1.3927 -4.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 3.5133 -4.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 2.9063 -0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1583 1.5938 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 1.7683 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 0.6634 1.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1850 -0.6900 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.0472 1.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6543 2.4022 2.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 2.3156 3.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5294 1.0608 3.4678 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4933 0.4334 4.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7956 -0.8842 4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 -1.7754 3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 -1.0749 2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 0.0968 2.9672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4900 -0.4126 4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8112 -1.5628 5.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9678 -2.3855 6.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7514 -2.5316 4.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1451 -2.7661 5.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5682 -4.0754 4.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7722 -4.2385 3.7335 S 0 0 1 0 0 6 0 0 0 0 0 0
11.2439 -3.5955 2.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8964 -3.5378 4.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9441 -5.6833 3.6176 O 0 0 0 0 0 1 0 0 0 0 0 0
10.1118 -2.5424 6.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -3.4153 7.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7083 -1.1309 7.0808 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2354 -1.1410 8.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7197 -0.5059 6.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9156 0.6933 6.5847 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8374 1.6284 7.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2914 2.8181 8.1216 S 0 0 2 0 0 6 0 0 0 0 0 0
7.2761 2.1774 8.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7716 3.8209 7.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4868 3.2328 8.8498 O 0 0 0 0 0 1 0 0 0 0 0 0
7.1225 1.3649 5.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 2.7396 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 0.2650 -0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8550 -0.8496 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 -2.1055 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1435 -1.7003 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0571 -1.3744 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7419 -0.2083 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7372 0.8090 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2072 0.2608 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8917 -0.5188 -0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4760 -1.0713 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6145 0.1357 -3.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1047 -0.0286 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4534 1.6087 -4.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0827 1.9421 -4.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1220 3.3393 -5.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 4.0427 -5.9066 S 0 0 1 0 0 6 0 0 0 0 0 0
-6.0333 5.4550 -5.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 3.3994 -5.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2291 3.7219 -7.2959 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.8215 1.0534 -6.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7345 1.3860 -7.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9267 -0.4458 -5.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6607 -1.2781 -6.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2850 -0.8183 -4.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3444 -2.2793 -4.4404 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2431 -3.2195 -5.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1898 -4.5488 -5.4628 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.5491 -4.0216 -5.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7610 -5.3138 -6.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8732 -5.1795 -4.1838 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.2277 -2.5076 -3.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3262 -6.2873 4.9245 Na 0 0 0 0 0 15 0 0 0 0 0 0
-5.4831 4.8896 4.3187 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.8390 -1.8067 -9.5012 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.7298 7.9201 -9.5956 Na 0 0 0 0 0 15 0 0 0 0 0 0
-5.3228 1.9386 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 3.1654 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 2.8005 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 0.7287 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 1.1410 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 3.5607 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 2.1907 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 4.1836 -3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 5.3194 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 4.9509 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 5.0583 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 3.6424 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 4.8295 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 0.6973 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 0.8964 -4.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 1.5050 -4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 3.7088 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 4.4698 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 2.9415 -5.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 3.6483 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 0.8503 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 1.1721 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 2.7450 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 1.7821 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 0.5974 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 -0.9029 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -1.5095 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -0.7225 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 1.1827 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 3.2261 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 2.6101 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 3.2112 3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 2.2351 4.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1604 1.3502 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8587 -2.3110 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 -2.5394 3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 -1.8220 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 -0.7107 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 -1.1820 3.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 0.3866 4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -0.8566 4.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 -3.1009 5.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5822 -2.9862 7.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 -1.7422 6.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2478 -3.4954 4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9278 -2.1349 3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8457 -2.0180 4.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6340 -0.5393 7.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2829 -1.6616 8.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9652 -1.6438 9.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1226 -0.1298 8.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3759 -0.0837 5.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 0.3380 7.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 1.9690 5.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 2.0693 4.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1439 0.8198 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -0.5577 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 -1.0592 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 -2.5641 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -2.8514 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6180 -2.5388 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7564 1.1650 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1530 1.6862 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9687 -0.4094 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1172 1.0812 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 -1.6108 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 -1.7657 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3704 -0.2719 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2903 -0.9537 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7579 -0.0272 -4.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4383 0.7932 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2246 1.8452 -4.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6690 2.3038 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3061 1.7747 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8141 1.2362 -6.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 2.2706 -7.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0990 -0.6449 -4.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8275 -0.8612 -7.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 -1.3115 -7.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3729 -2.3023 -6.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0706 -0.7069 -5.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3063 -2.4326 -3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2877 -2.6864 -3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4363 -3.4356 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
23 22 2 0
80 54 1 0
71 72 1 0
55 54 2 0
63 64 1 0
23 24 1 0
22 21 1 0
26 25 1 0
25 24 1 0
26 21 1 0
71 73 1 0
60 61 1 1
60 62 1 0
58 59 1 1
60 73 1 0
21 20 1 0
20 19 1 0
19 18 1 0
18 26 1 0
50 2 1 0
37 38 2 0
39 40 1 0
2 3 1 0
31 32 1 0
55 56 1 0
28 29 1 1
2 1 1 0
26 27 1 1
54 53 1 0
18 16 1 0
58 57 1 0
16 17 1 0
57 56 1 0
16 15 1 0
58 53 1 0
15 14 1 0
14 13 1 0
63 69 1 0
74 75 1 0
63 62 1 0
42 43 1 0
69 71 1 0
32 33 1 0
4 5 1 0
33 36 1 6
5 10 1 0
4 3 1 0
33 34 2 0
3 49 1 0
33 35 2 0
49 13 1 0
75 76 1 0
13 7 1 0
76 79 1 1
7 9 1 0
9 10 1 0
64 65 1 0
31 37 1 0
65 68 1 6
60 55 1 0
73 74 1 0
76 77 2 0
53 52 1 0
76 78 2 0
52 51 1 0
65 66 2 0
31 30 1 0
65 67 2 0
37 39 1 0
10 11 1 6
39 41 1 0
10 12 1 0
28 30 1 0
5 6 1 0
6 7 1 0
28 41 1 0
7 8 1 1
51 50 1 0
43 44 1 0
50 58 1 0
44 47 1 1
74 80 1 0
69 70 1 0
44 45 2 0
28 23 1 0
44 46 2 0
41 42 1 0
13104 1 1
42 48 1 0
5 92 1 6
48 22 1 0
3 89 1 6
63158 1 1
69159 1 6
71161 1 1
62156 1 0
62157 1 0
73165 1 6
74166 1 1
80167 1 0
80168 1 0
57148 1 0
57149 1 0
56146 1 0
56147 1 0
53145 1 1
52143 1 0
52144 1 0
51141 1 0
51142 1 0
50140 1 6
70160 1 0
72162 1 0
72163 1 0
72164 1 0
61153 1 0
61154 1 0
61155 1 0
59150 1 0
59151 1 0
59152 1 0
2 88 1 1
1 85 1 0
1 86 1 0
1 87 1 0
4 90 1 0
4 91 1 0
31131 1 6
39132 1 1
30129 1 0
30130 1 0
41136 1 6
42137 1 1
48138 1 0
48139 1 0
25121 1 0
25122 1 0
24119 1 0
24120 1 0
21118 1 6
20116 1 0
20117 1 0
19114 1 0
19115 1 0
18113 1 6
40133 1 0
40134 1 0
40135 1 0
29126 1 0
29127 1 0
29128 1 0
27123 1 0
27124 1 0
27125 1 0
16109 1 1
17110 1 0
17111 1 0
17112 1 0
15107 1 0
15108 1 0
14105 1 0
14106 1 0
11 98 1 0
11 99 1 0
11100 1 0
12101 1 0
12102 1 0
12103 1 0
6 93 1 0
6 94 1 0
8 95 1 0
8 96 1 0
8 97 1 0
M CHG 8 36 -1 47 -1 68 -1 79 -1 81 1 82 1 83 1 84 1
M END
PDB for NP0033121 (hamigerol 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 -4.754 2.355 0.579 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.882 1.278 -0.090 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.707 1.940 -0.900 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.215 2.808 -2.071 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.169 3.585 -2.894 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 4.488 -2.003 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.211 3.548 -1.542 0.00 0.00 C+0 HETATM 8 C UNK 0 1.118 4.311 -1.489 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.085 2.524 -2.560 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.084 2.742 -3.581 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.539 1.393 -4.135 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.416 3.513 -4.737 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.563 2.906 -0.163 0.00 0.00 C+0 HETATM 14 C UNK 0 0.158 1.594 0.227 0.00 0.00 C+0 HETATM 15 C UNK 0 1.645 1.768 0.575 0.00 0.00 C+0 HETATM 16 C UNK 0 2.215 0.663 1.510 0.00 0.00 C+0 HETATM 17 C UNK 0 2.185 -0.690 0.794 0.00 0.00 C+0 HETATM 18 C UNK 0 3.648 1.047 1.996 0.00 0.00 C+0 HETATM 19 C UNK 0 3.654 2.402 2.766 0.00 0.00 C+0 HETATM 20 C UNK 0 4.747 2.316 3.839 0.00 0.00 C+0 HETATM 21 C UNK 0 5.529 1.061 3.468 0.00 0.00 C+0 HETATM 22 C UNK 0 6.493 0.433 4.451 0.00 0.00 C+0 HETATM 23 C UNK 0 6.796 -0.884 4.362 0.00 0.00 C+0 HETATM 24 C UNK 0 6.111 -1.775 3.317 0.00 0.00 C+0 HETATM 25 C UNK 0 5.165 -1.075 2.318 0.00 0.00 C+0 HETATM 26 C UNK 0 4.417 0.097 2.967 0.00 0.00 C+0 HETATM 27 C UNK 0 3.490 -0.413 4.099 0.00 0.00 C+0 HETATM 28 C UNK 0 7.811 -1.563 5.319 0.00 0.00 C+0 HETATM 29 C UNK 0 6.968 -2.385 6.326 0.00 0.00 C+0 HETATM 30 C UNK 0 8.751 -2.532 4.531 0.00 0.00 C+0 HETATM 31 C UNK 0 10.145 -2.766 5.135 0.00 0.00 C+0 HETATM 32 O UNK 0 10.568 -4.075 4.814 0.00 0.00 O+0 HETATM 33 S UNK 0 11.772 -4.239 3.733 0.00 0.00 S+0 HETATM 34 O UNK 0 11.244 -3.595 2.533 0.00 0.00 O+0 HETATM 35 O UNK 0 12.896 -3.538 4.347 0.00 0.00 O+0 HETATM 36 O UNK 0 11.944 -5.683 3.618 0.00 0.00 O-1 HETATM 37 C UNK 0 10.112 -2.542 6.642 0.00 0.00 C+0 HETATM 38 O UNK 0 10.407 -3.415 7.461 0.00 0.00 O+0 HETATM 39 C UNK 0 9.708 -1.131 7.081 0.00 0.00 C+0 HETATM 40 C UNK 0 9.235 -1.141 8.539 0.00 0.00 C+0 HETATM 41 C UNK 0 8.720 -0.506 6.043 0.00 0.00 C+0 HETATM 42 C UNK 0 7.916 0.693 6.585 0.00 0.00 C+0 HETATM 43 O UNK 0 8.837 1.628 7.144 0.00 0.00 O+0 HETATM 44 S UNK 0 8.291 2.818 8.122 0.00 0.00 S+0 HETATM 45 O UNK 0 7.276 2.177 8.953 0.00 0.00 O+0 HETATM 46 O UNK 0 7.772 3.821 7.197 0.00 0.00 O+0 HETATM 47 O UNK 0 9.487 3.233 8.850 0.00 0.00 O-1 HETATM 48 C UNK 0 7.122 1.365 5.457 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.980 2.740 0.044 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.724 0.265 -0.925 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.855 -0.850 -1.539 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.719 -2.106 -1.629 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.144 -1.700 -1.221 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.057 -1.374 -2.408 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.742 -0.208 -2.521 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.737 0.809 -1.396 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.207 0.261 -0.074 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.892 -0.519 -0.231 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.476 -1.071 1.150 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.614 0.136 -3.756 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.105 -0.029 -3.345 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.453 1.609 -4.208 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.083 1.942 -4.796 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.122 3.339 -5.089 0.00 0.00 O+0 HETATM 65 S UNK 0 -5.906 4.043 -5.907 0.00 0.00 S+0 HETATM 66 O UNK 0 -6.033 5.455 -5.565 0.00 0.00 O+0 HETATM 67 O UNK 0 -4.700 3.399 -5.394 0.00 0.00 O+0 HETATM 68 O UNK 0 -6.229 3.722 -7.296 0.00 0.00 O-1 HETATM 69 C UNK 0 -6.822 1.053 -6.023 0.00 0.00 C+0 HETATM 70 O UNK 0 -7.734 1.386 -7.077 0.00 0.00 O+0 HETATM 71 C UNK 0 -6.927 -0.446 -5.669 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.661 -1.278 -6.932 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.285 -0.818 -4.965 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.344 -2.279 -4.440 0.00 0.00 C+0 HETATM 75 O UNK 0 -8.243 -3.220 -5.500 0.00 0.00 O+0 HETATM 76 S UNK 0 -9.190 -4.549 -5.463 0.00 0.00 S+0 HETATM 77 O UNK 0 -10.549 -4.022 -5.553 0.00 0.00 O+0 HETATM 78 O UNK 0 -8.761 -5.314 -6.630 0.00 0.00 O+0 HETATM 79 O UNK 0 -8.873 -5.180 -4.184 0.00 0.00 O-1 HETATM 80 C UNK 0 -7.228 -2.508 -3.414 0.00 0.00 C+0 HETATM 81 Na UNK 0 -9.326 -6.287 4.925 0.00 0.00 Na+1 HETATM 82 Na UNK 0 -5.483 4.890 4.319 0.00 0.00 Na+1 HETATM 83 Na UNK 0 7.839 -1.807 -9.501 0.00 0.00 Na+1 HETATM 84 Na UNK 0 -2.730 7.920 -9.596 0.00 0.00 Na+1 HETATM 85 H UNK 0 -5.323 1.939 1.413 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.155 3.165 1.006 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.458 2.801 -0.131 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.401 0.729 0.732 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.059 1.141 -1.263 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.909 3.561 -1.676 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.797 2.191 -2.763 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.719 4.184 -3.630 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.939 5.319 -2.599 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.891 4.951 -1.182 0.00 0.00 H+0 HETATM 95 H UNK 0 1.123 5.058 -0.689 0.00 0.00 H+0 HETATM 96 H UNK 0 1.971 3.642 -1.356 0.00 0.00 H+0 HETATM 97 H UNK 0 1.312 4.830 -2.435 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.823 0.697 -3.345 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.719 0.896 -4.668 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.377 1.505 -4.830 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.128 3.709 -5.545 0.00 0.00 H+0 HETATM 102 H UNK 0 0.006 4.470 -4.417 0.00 0.00 H+0 HETATM 103 H UNK 0 0.425 2.942 -5.146 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.305 3.648 0.604 0.00 0.00 H+0 HETATM 105 H UNK 0 0.051 0.850 -0.570 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.364 1.172 1.096 0.00 0.00 H+0 HETATM 107 H UNK 0 1.768 2.745 1.052 0.00 0.00 H+0 HETATM 108 H UNK 0 2.235 1.782 -0.349 0.00 0.00 H+0 HETATM 109 H UNK 0 1.556 0.597 2.384 0.00 0.00 H+0 HETATM 110 H UNK 0 1.198 -0.903 0.373 0.00 0.00 H+0 HETATM 111 H UNK 0 2.398 -1.510 1.483 0.00 0.00 H+0 HETATM 112 H UNK 0 2.913 -0.723 -0.023 0.00 0.00 H+0 HETATM 113 H UNK 0 4.269 1.183 1.098 0.00 0.00 H+0 HETATM 114 H UNK 0 3.864 3.226 2.074 0.00 0.00 H+0 HETATM 115 H UNK 0 2.691 2.610 3.245 0.00 0.00 H+0 HETATM 116 H UNK 0 5.377 3.211 3.837 0.00 0.00 H+0 HETATM 117 H UNK 0 4.293 2.235 4.833 0.00 0.00 H+0 HETATM 118 H UNK 0 6.160 1.350 2.610 0.00 0.00 H+0 HETATM 119 H UNK 0 6.859 -2.311 2.723 0.00 0.00 H+0 HETATM 120 H UNK 0 5.528 -2.539 3.844 0.00 0.00 H+0 HETATM 121 H UNK 0 4.481 -1.822 1.906 0.00 0.00 H+0 HETATM 122 H UNK 0 5.761 -0.711 1.470 0.00 0.00 H+0 HETATM 123 H UNK 0 2.806 -1.182 3.728 0.00 0.00 H+0 HETATM 124 H UNK 0 2.874 0.387 4.524 0.00 0.00 H+0 HETATM 125 H UNK 0 4.044 -0.857 4.932 0.00 0.00 H+0 HETATM 126 H UNK 0 6.311 -3.101 5.818 0.00 0.00 H+0 HETATM 127 H UNK 0 7.582 -2.986 7.000 0.00 0.00 H+0 HETATM 128 H UNK 0 6.326 -1.742 6.938 0.00 0.00 H+0 HETATM 129 H UNK 0 8.248 -3.495 4.373 0.00 0.00 H+0 HETATM 130 H UNK 0 8.928 -2.135 3.522 0.00 0.00 H+0 HETATM 131 H UNK 0 10.846 -2.018 4.741 0.00 0.00 H+0 HETATM 132 H UNK 0 10.634 -0.539 7.053 0.00 0.00 H+0 HETATM 133 H UNK 0 8.283 -1.662 8.664 0.00 0.00 H+0 HETATM 134 H UNK 0 9.965 -1.644 9.184 0.00 0.00 H+0 HETATM 135 H UNK 0 9.123 -0.130 8.937 0.00 0.00 H+0 HETATM 136 H UNK 0 9.376 -0.084 5.262 0.00 0.00 H+0 HETATM 137 H UNK 0 7.224 0.338 7.357 0.00 0.00 H+0 HETATM 138 H UNK 0 6.340 1.969 5.931 0.00 0.00 H+0 HETATM 139 H UNK 0 7.769 2.069 4.917 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.144 0.820 -1.771 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.515 -0.558 -2.537 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.965 -1.059 -0.935 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.637 -2.564 -2.617 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.337 -2.851 -0.920 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.618 -2.539 -0.692 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.756 1.165 -1.209 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.153 1.686 -1.694 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.969 -0.409 0.351 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.117 1.081 0.642 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.524 -1.611 1.114 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.232 -1.766 1.536 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.370 -0.272 1.890 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.290 -0.954 -2.789 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.758 -0.027 -4.225 0.00 0.00 H+0 HETATM 155 H UNK 0 -10.438 0.793 -2.701 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.225 1.845 -4.957 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.669 2.304 -3.386 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.306 1.775 -4.041 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.814 1.236 -6.413 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.425 2.271 -7.390 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.099 -0.645 -4.977 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.827 -0.861 -7.509 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.539 -1.312 -7.585 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.373 -2.302 -6.680 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.071 -0.707 -5.727 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.306 -2.433 -3.941 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.288 -2.686 -3.948 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.436 -3.436 -2.869 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 50 3 1 88 CONECT 3 2 4 49 89 CONECT 4 5 3 90 91 CONECT 5 4 10 6 92 CONECT 6 5 7 93 94 CONECT 7 13 9 6 8 CONECT 8 7 95 96 97 CONECT 9 7 10 CONECT 10 5 9 11 12 CONECT 11 10 98 99 100 CONECT 12 10 101 102 103 CONECT 13 14 49 7 104 CONECT 14 15 13 105 106 CONECT 15 16 14 107 108 CONECT 16 18 17 15 109 CONECT 17 16 110 111 112 CONECT 18 19 26 16 113 CONECT 19 20 18 114 115 CONECT 20 21 19 116 117 CONECT 21 22 26 20 118 CONECT 22 23 21 48 CONECT 23 22 24 28 CONECT 24 23 25 119 120 CONECT 25 26 24 121 122 CONECT 26 25 21 18 27 CONECT 27 26 123 124 125 CONECT 28 29 30 41 23 CONECT 29 28 126 127 128 CONECT 30 31 28 129 130 CONECT 31 32 37 30 131 CONECT 32 31 33 CONECT 33 32 36 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 33 CONECT 37 38 31 39 CONECT 38 37 CONECT 39 40 37 41 132 CONECT 40 39 133 134 135 CONECT 41 39 28 42 136 CONECT 42 43 41 48 137 CONECT 43 42 44 CONECT 44 43 47 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 44 CONECT 48 42 22 138 139 CONECT 49 3 13 CONECT 50 2 51 58 140 CONECT 51 52 50 141 142 CONECT 52 53 51 143 144 CONECT 53 54 58 52 145 CONECT 54 80 55 53 CONECT 55 54 56 60 CONECT 56 55 57 146 147 CONECT 57 58 56 148 149 CONECT 58 59 57 53 50 CONECT 59 58 150 151 152 CONECT 60 61 62 73 55 CONECT 61 60 153 154 155 CONECT 62 60 63 156 157 CONECT 63 64 69 62 158 CONECT 64 63 65 CONECT 65 64 68 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 65 CONECT 69 63 71 70 159 CONECT 70 69 160 CONECT 71 72 73 69 161 CONECT 72 71 162 163 164 CONECT 73 71 60 74 165 CONECT 74 75 73 80 166 CONECT 75 74 76 CONECT 76 75 79 77 78 CONECT 77 76 CONECT 78 76 CONECT 79 76 CONECT 80 54 74 167 168 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 8 CONECT 96 8 CONECT 97 8 CONECT 98 11 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 12 CONECT 103 12 CONECT 104 13 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 15 CONECT 109 16 CONECT 110 17 CONECT 111 17 CONECT 112 17 CONECT 113 18 CONECT 114 19 CONECT 115 19 CONECT 116 20 CONECT 117 20 CONECT 118 21 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 25 CONECT 123 27 CONECT 124 27 CONECT 125 27 CONECT 126 29 CONECT 127 29 CONECT 128 29 CONECT 129 30 CONECT 130 30 CONECT 131 31 CONECT 132 39 CONECT 133 40 CONECT 134 40 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 48 CONECT 139 48 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 52 CONECT 145 53 CONECT 146 56 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 59 CONECT 151 59 CONECT 152 59 CONECT 153 61 CONECT 154 61 CONECT 155 61 CONECT 156 62 CONECT 157 62 CONECT 158 63 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 72 CONECT 164 72 CONECT 165 73 CONECT 166 74 CONECT 167 80 CONECT 168 80 MASTER 0 0 0 0 0 0 0 0 168 0 346 0 END SMILES for NP0033121 (hamigerol A)[Na+].[Na+].[Na+].[Na+].[H]O[C@@]1([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]2(C3=C(C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]2([H])[C@@]1([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]5([H])C6=C(C([H])([H])C([H])([H])[C@]45C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C(=O)[C@]([H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[S]([O-])(=O)=O)C6([H])[H])[C@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C4([H])[H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0033121 (hamigerol A)InChI=1S/C56H88O20S4.4Na/c1-28(35-13-15-37-33-23-42(72-77(59,60)61)47-30(3)49(57)44(74-79(65,66)67)26-54(47,9)39(33)18-20-52(35,37)7)12-17-46-56(11)25-32(51(5,6)76-56)22-41(71-46)29(2)36-14-16-38-34-24-43(73-78(62,63)64)48-31(4)50(58)45(75-80(68,69)70)27-55(48,10)40(34)19-21-53(36,38)8;;;;/h28-32,35-38,41-48,50,58H,12-27H2,1-11H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4/t28-,29+,30-,31-,32+,35-,36-,37+,38-,41-,42+,43+,44+,45+,46+,47-,48+,50-,52-,53-,54-,55-,56+;;;;/m1..../s1 3D Structure for NP0033121 (hamigerol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H84Na4O20S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1297.4700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1296.40296 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | tetrasodium (2S,4S,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7R,8S,11S,14R,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-5-oxo-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | tetrasodium (2S,4S,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7R,8S,11S,14R,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-5-oxo-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[Na+].[Na+].[H]O[C@@]1([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]2(C3=C(C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]2([H])[C@@]1([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]5([H])C6=C(C([H])([H])C([H])([H])[C@]45C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C(=O)[C@]([H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[S]([O-])(=O)=O)C6([H])[H])[C@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C4([H])[H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H88O20S4.4Na/c1-28(35-13-15-37-33-23-42(72-77(59,60)61)47-30(3)49(57)44(74-79(65,66)67)26-54(47,9)39(33)18-20-52(35,37)7)12-17-46-56(11)25-32(51(5,6)76-56)22-41(71-46)29(2)36-14-16-38-34-24-43(73-78(62,63)64)48-31(4)50(58)45(75-80(68,69)70)27-55(48,10)40(34)19-21-53(36,38)8;;;;/h28-32,35-38,41-48,50,58H,12-27H2,1-11H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4/t28-,29+,30-,31-,32+,35-,36-,37+,38-,41-,42+,43+,44+,45+,46+,47-,48+,50-,52-,53-,54-,55-,56+;;;;/m1..../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VKGWQBSINLTUPE-IYAWKVPESA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
