Showing NP-Card for dianversicoside F (NP0034308)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:04:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034308 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | dianversicoside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dianversicoside F is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. dianversicoside F is found in Dianthus versicolor. dianversicoside F was first documented in 2009 (Ma, L., et al.). Based on a literature review very few articles have been published on dianversicoside F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034308 (dianversicoside F)
Mrv1652306202120043D
166174 0 0 0 0 999 V2000
7.4721 5.7363 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 4.4323 -0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9580 3.3147 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8267 4.6298 -1.8888 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1149 3.4822 -2.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7544 3.0478 -1.9997 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4473 1.6832 -2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 1.5557 -3.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 0.6505 -1.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -0.6678 -2.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2160 -1.4458 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9071 -2.7909 -1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3016 -3.4822 -0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8028 -4.7720 -0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 -5.5064 0.2659 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3397 -6.8993 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 -7.3201 -1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3012 -7.5501 -2.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5516 -8.2692 -3.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -6.3883 -1.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7241 -7.0772 -2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 -5.9113 -0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4159 -5.1458 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 -5.0574 0.6655 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6027 -5.2255 2.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 -4.0508 2.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2552 -3.6823 2.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -2.5203 3.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0306 -2.1239 3.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3380 -0.8587 3.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -2.7801 5.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5620 -1.6111 5.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 -3.1972 5.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6257 -3.5371 6.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 -4.3826 4.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.0376 -1.2689 -2.9647 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5418 -0.5556 -4.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 2.9268 -0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5574 4.1138 0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5040 2.5907 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 1.6831 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 1.1782 1.9261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9697 1.8836 1.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3317 1.1954 2.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5095 -0.2758 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2066 1.1968 3.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4996 0.8404 4.4651 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6777 1.7250 4.0539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8503 1.2677 4.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 1.7956 2.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6075 0.5175 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 3.0353 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 4.1523 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8848 2.7599 1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7371 3.8777 1.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7192 3.9837 2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6115 5.0936 2.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5137 5.1874 3.3019 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7138 5.3791 4.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4267 4.8773 0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2872 5.9850 0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4759 4.6811 -0.3968 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2272 4.3402 -1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4273 3.6022 -0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4806 3.5771 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 2.1060 1.7958 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6625 2.2616 0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4222 2.9607 -0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9285 2.2641 0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0137 0.9791 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 3.2494 -0.2959 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0837 4.6056 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 3.5812 -1.8235 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6067 4.0119 -2.3993 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8762 5.3621 -2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4555 6.0040 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 5.6364 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7945 6.5750 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9566 3.5710 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6847 2.3551 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0389 3.1614 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3023 5.5682 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8253 4.7513 -2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9793 3.7560 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7969 2.6211 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 -0.6615 -3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 -2.7922 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -3.5803 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -2.8613 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 -5.3919 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 -8.3008 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -8.1171 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -6.6005 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -7.9900 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 -5.5255 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -6.5328 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -6.7741 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 -4.9793 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -4.0060 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 -3.2418 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 -1.6844 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 -2.0651 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 -2.8755 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 -0.8443 4.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 -3.5753 5.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -1.8079 6.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 -2.3531 5.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -3.9477 6.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 -5.2730 4.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 -5.4736 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8978 -3.6191 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -5.2747 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -2.7899 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8836 -4.2770 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8100 -1.2003 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2716 -1.1081 -4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 2.0745 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 5.0152 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 3.8999 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 1.2305 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 0.1075 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 1.2856 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 2.8433 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 -0.7744 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 -0.3770 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 -0.8972 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 0.4953 4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1117 2.1901 4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -0.2173 4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 0.9441 5.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 2.7294 4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 0.2970 4.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 -0.3934 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 0.5009 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 0.4395 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 4.8036 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0174 6.0154 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2139 6.0244 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0810 4.2620 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 4.7330 4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0634 3.9893 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9808 5.6296 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7020 3.5051 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9027 2.6136 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9957 3.6700 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 3.1107 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 1.3042 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5307 2.8792 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 3.9764 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 3.0670 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 1.1879 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 0.2280 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 0.4963 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 5.2862 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 4.4883 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 5.1562 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 4.3637 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 2.7228 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 4.0294 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 5.9168 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
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80166 1 0 0 0 0
M END
3D MOL for NP0034308 (dianversicoside F)
RDKit 3D
166174 0 0 0 0 0 0 0 0999 V2000
7.4721 5.7363 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 4.4323 -0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9580 3.3147 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8267 4.6298 -1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1149 3.4822 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 3.0478 -1.9997 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4473 1.6832 -2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 1.5557 -3.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 0.6505 -1.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -0.6678 -2.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2160 -1.4458 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9071 -2.7909 -1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3016 -3.4822 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 -4.7720 -0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 -5.5064 0.2659 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3397 -6.8993 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 -7.3201 -1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3012 -7.5501 -2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 -8.2692 -3.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -6.3883 -1.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7241 -7.0772 -2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 -5.9113 -0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4159 -5.1458 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 -5.0574 0.6655 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6027 -5.2255 2.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 -4.0508 2.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2552 -3.6823 2.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -2.5203 3.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0306 -2.1239 3.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3380 -0.8587 3.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -2.7801 5.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5620 -1.6111 5.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 -3.1972 5.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6257 -3.5371 6.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 -4.3826 4.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8908 -4.6812 4.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1712 -3.5202 -2.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8977 -4.8386 -2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8130 -2.7298 -3.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0726 -3.3213 -3.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 -1.2689 -2.9647 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5418 -0.5556 -4.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 2.9268 -0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5574 4.1138 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 2.5907 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 1.6831 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 1.1782 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 1.8836 1.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3317 1.1954 2.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5095 -0.2758 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2066 1.1968 3.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 0.8404 4.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 1.7250 4.0539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8503 1.2677 4.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 1.7956 2.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6075 0.5175 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 3.0353 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 4.1523 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8848 2.7599 1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7138 5.3791 4.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4806 3.5771 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6625 2.2616 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9285 2.2641 0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0137 0.9791 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 3.2494 -0.2959 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0837 4.6056 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6067 4.0119 -2.3993 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.4555 6.0040 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7945 6.5750 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3023 5.5682 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9793 3.7560 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9597 -0.6615 -3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0636 -3.5803 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -2.8613 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 -5.3919 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 -8.3008 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -8.1171 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -6.6005 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -7.9900 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 -5.5255 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6822 -4.0060 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 -3.2418 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 -1.6844 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 -2.0651 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 -2.8755 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 -0.8443 4.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 -3.5753 5.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -1.8079 6.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 -2.3531 5.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -3.9477 6.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 -5.2730 4.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 -5.4736 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8978 -3.6191 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -5.2747 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -2.7899 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8836 -4.2770 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8100 -1.2003 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2716 -1.1081 -4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 2.0745 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 5.0152 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 3.8999 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 1.2305 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 0.1075 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 1.2856 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 2.8433 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 -0.7744 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 -0.3770 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 -0.8972 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 0.4953 4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1117 2.1901 4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -0.2173 4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 0.9441 5.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 2.7294 4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 0.2970 4.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6816 0.5009 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 0.4395 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0810 4.2620 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5307 2.8792 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 3.9764 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 3.0670 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 1.1879 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 0.2280 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 0.4963 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 5.2862 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 4.4883 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 5.1562 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 4.3637 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 2.7228 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 4.0294 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 5.9168 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
10 41 1 0
41 39 1 0
39 37 1 0
37 12 1 0
12 11 1 0
11 10 1 0
37 38 1 0
39 40 1 0
41 42 1 0
13 14 1 0
63 64 1 0
52 53 1 0
60 69 1 0
69 67 1 0
67 65 1 0
65 62 1 0
52 51 1 0
53 55 1 0
55 71 1 0
49 51 1 0
49 71 1 0
62 61 1 0
61 60 1 0
65 66 1 0
49 48 1 0
71 72 1 0
72 73 1 0
73 74 1 0
48 74 1 0
67 68 1 0
69 70 1 0
15 24 1 0
48 47 1 0
74 76 1 0
45 46 2 0
46 47 1 0
45 76 1 0
24 22 1 0
22 20 1 0
20 17 1 0
17 16 1 0
45 43 1 0
76 78 1 0
78 79 1 0
79 6 1 0
43 6 1 0
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20 21 1 0
22 23 1 0
24 25 1 0
43 44 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 44 1 0
26 35 1 0
53 54 1 0
18 19 1 0
49 50 1 6
35 33 1 0
74 75 1 6
33 31 1 0
55 56 1 0
31 28 1 0
2 1 1 1
28 27 1 0
6 7 1 6
27 26 1 0
76 77 1 1
31 32 1 0
2 3 1 0
33 34 1 0
55 57 1 1
57 59 1 0
35 36 1 0
57 58 2 0
7 8 2 0
7 9 1 0
26 25 1 0
60 59 1 0
29 30 1 0
79 80 1 0
62 63 1 0
28 29 1 0
17 18 1 0
15 14 1 0
12 13 1 0
10 9 1 0
60141 1 6
65146 1 1
66147 1 0
67148 1 6
68149 1 0
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70151 1 0
63143 1 0
63144 1 0
62142 1 6
64145 1 0
26105 1 6
31110 1 1
32111 1 0
33112 1 6
34113 1 0
35114 1 1
36115 1 0
29107 1 0
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28106 1 6
30109 1 0
15 95 1 1
20100 1 6
21101 1 0
22102 1 1
23103 1 0
24104 1 6
18 97 1 0
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17 96 1 1
19 99 1 0
10 91 1 6
37116 1 1
38117 1 0
39118 1 6
40119 1 0
41120 1 1
42121 1 0
13 93 1 0
13 94 1 0
12 92 1 6
52134 1 0
52135 1 0
53136 1 1
51132 1 0
51133 1 0
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73155 1 0
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48128 1 1
46125 1 0
47126 1 0
47127 1 0
78163 1 0
78164 1 0
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43122 1 6
5 89 1 0
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54137 1 0
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56138 1 0
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77160 1 0
77161 1 0
77162 1 0
3 84 1 0
3 85 1 0
3 86 1 0
72153 1 0
72154 1 0
80166 1 0
M END
3D SDF for NP0034308 (dianversicoside F)
Mrv1652306202120043D
166174 0 0 0 0 999 V2000
7.4721 5.7363 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 4.4323 -0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9580 3.3147 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8267 4.6298 -1.8888 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1149 3.4822 -2.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7544 3.0478 -1.9997 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4473 1.6832 -2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 1.5557 -3.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 0.6505 -1.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -0.6678 -2.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2160 -1.4458 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9071 -2.7909 -1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3016 -3.4822 -0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8028 -4.7720 -0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 -5.5064 0.2659 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3397 -6.8993 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 -7.3201 -1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3012 -7.5501 -2.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5516 -8.2692 -3.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -6.3883 -1.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7241 -7.0772 -2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 -5.9113 -0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4159 -5.1458 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 -5.0574 0.6655 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6027 -5.2255 2.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 -4.0508 2.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2552 -3.6823 2.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -2.5203 3.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0306 -2.1239 3.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3380 -0.8587 3.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -2.7801 5.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5620 -1.6111 5.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 -3.1972 5.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6257 -3.5371 6.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 -4.3826 4.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8908 -4.6812 4.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1712 -3.5202 -2.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8977 -4.8386 -2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8130 -2.7298 -3.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0726 -3.3213 -3.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 -1.2689 -2.9647 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5418 -0.5556 -4.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 2.9268 -0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5574 4.1138 0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5040 2.5907 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 1.6831 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 1.1782 1.9261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9697 1.8836 1.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3317 1.1954 2.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5095 -0.2758 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2066 1.1968 3.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4996 0.8404 4.4651 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6777 1.7250 4.0539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8503 1.2677 4.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 1.7956 2.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6075 0.5175 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 3.0353 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 4.1523 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8848 2.7599 1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7371 3.8777 1.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7192 3.9837 2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6115 5.0936 2.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5137 5.1874 3.3019 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7138 5.3791 4.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4267 4.8773 0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2872 5.9850 0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4759 4.6811 -0.3968 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2272 4.3402 -1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4273 3.6022 -0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4806 3.5771 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 2.1060 1.7958 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6625 2.2616 0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4222 2.9607 -0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9285 2.2641 0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0137 0.9791 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 3.2494 -0.2959 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0837 4.6056 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 3.5812 -1.8235 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6067 4.0119 -2.3993 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8762 5.3621 -2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4555 6.0040 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 5.6364 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7945 6.5750 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9566 3.5710 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6847 2.3551 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0389 3.1614 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3023 5.5682 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8253 4.7513 -2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9793 3.7560 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7969 2.6211 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 -0.6615 -3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 -2.7922 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -3.5803 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -2.8613 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 -5.3919 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 -8.3008 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -8.1171 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -6.6005 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -7.9900 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 -5.5255 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -6.5328 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -6.7741 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 -4.9793 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -4.0060 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 -3.2418 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 -1.6844 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 -2.0651 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 -2.8755 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 -0.8443 4.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 -3.5753 5.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -1.8079 6.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 -2.3531 5.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -3.9477 6.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 -5.2730 4.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 -5.4736 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8978 -3.6191 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -5.2747 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -2.7899 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8836 -4.2770 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8100 -1.2003 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2716 -1.1081 -4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 2.0745 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 5.0152 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 3.8999 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 1.2305 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 0.1075 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 1.2856 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 2.8433 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 -0.7744 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 -0.3770 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 -0.8972 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 0.4953 4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1117 2.1901 4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -0.2173 4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 0.9441 5.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 2.7294 4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 0.2970 4.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 -0.3934 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 0.5009 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 0.4395 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 4.8036 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0174 6.0154 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2139 6.0244 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0810 4.2620 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 4.7330 4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0634 3.9893 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5400 5.9356 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9808 5.6296 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7020 3.5051 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9027 2.6136 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9957 3.6700 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 3.1107 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 1.3042 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5307 2.8792 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 3.9764 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 3.0670 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 1.1879 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 0.2280 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 0.4963 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 5.2862 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 4.4883 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 5.1562 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 4.3637 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 2.7228 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 4.0294 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 5.9168 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
10 41 1 0 0 0 0
41 39 1 0 0 0 0
39 37 1 0 0 0 0
37 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
13 14 1 0 0 0 0
63 64 1 0 0 0 0
52 53 1 0 0 0 0
60 69 1 0 0 0 0
69 67 1 0 0 0 0
67 65 1 0 0 0 0
65 62 1 0 0 0 0
52 51 1 0 0 0 0
53 55 1 0 0 0 0
55 71 1 0 0 0 0
49 51 1 0 0 0 0
49 71 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
65 66 1 0 0 0 0
49 48 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
48 74 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
15 24 1 0 0 0 0
48 47 1 0 0 0 0
74 76 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
45 76 1 0 0 0 0
24 22 1 0 0 0 0
22 20 1 0 0 0 0
20 17 1 0 0 0 0
17 16 1 0 0 0 0
45 43 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 6 1 0 0 0 0
43 6 1 0 0 0 0
16 15 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
43 44 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
2 44 1 0 0 0 0
26 35 1 0 0 0 0
53 54 1 0 0 0 0
18 19 1 0 0 0 0
49 50 1 6 0 0 0
35 33 1 0 0 0 0
74 75 1 6 0 0 0
33 31 1 0 0 0 0
55 56 1 0 0 0 0
31 28 1 0 0 0 0
2 1 1 1 0 0 0
28 27 1 0 0 0 0
6 7 1 6 0 0 0
27 26 1 0 0 0 0
76 77 1 1 0 0 0
31 32 1 0 0 0 0
2 3 1 0 0 0 0
33 34 1 0 0 0 0
55 57 1 1 0 0 0
57 59 1 0 0 0 0
35 36 1 0 0 0 0
57 58 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
26 25 1 0 0 0 0
60 59 1 0 0 0 0
29 30 1 0 0 0 0
79 80 1 0 0 0 0
62 63 1 0 0 0 0
28 29 1 0 0 0 0
17 18 1 0 0 0 0
15 14 1 0 0 0 0
12 13 1 0 0 0 0
10 9 1 0 0 0 0
60141 1 6 0 0 0
65146 1 1 0 0 0
66147 1 0 0 0 0
67148 1 6 0 0 0
68149 1 0 0 0 0
69150 1 1 0 0 0
70151 1 0 0 0 0
63143 1 0 0 0 0
63144 1 0 0 0 0
62142 1 6 0 0 0
64145 1 0 0 0 0
26105 1 6 0 0 0
31110 1 1 0 0 0
32111 1 0 0 0 0
33112 1 6 0 0 0
34113 1 0 0 0 0
35114 1 1 0 0 0
36115 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
28106 1 6 0 0 0
30109 1 0 0 0 0
15 95 1 1 0 0 0
20100 1 6 0 0 0
21101 1 0 0 0 0
22102 1 1 0 0 0
23103 1 0 0 0 0
24104 1 6 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
17 96 1 1 0 0 0
19 99 1 0 0 0 0
10 91 1 6 0 0 0
37116 1 1 0 0 0
38117 1 0 0 0 0
39118 1 6 0 0 0
40119 1 0 0 0 0
41120 1 1 0 0 0
42121 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
12 92 1 6 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
53136 1 1 0 0 0
51132 1 0 0 0 0
51133 1 0 0 0 0
71152 1 1 0 0 0
73155 1 0 0 0 0
73156 1 0 0 0 0
48128 1 1 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
78163 1 0 0 0 0
78164 1 0 0 0 0
79165 1 6 0 0 0
43122 1 6 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
44123 1 0 0 0 0
44124 1 0 0 0 0
54137 1 0 0 0 0
50129 1 0 0 0 0
50130 1 0 0 0 0
50131 1 0 0 0 0
75157 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
56138 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
77162 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
72153 1 0 0 0 0
72154 1 0 0 0 0
80166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0034308
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C(=O)O[C@]4([H])O[C@]([H])(C([H])([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H86O26/c1-49(2)13-14-54(48(72)80-45-41(70)37(66)34(63)26(77-45)20-73-46-42(38(67)33(62)25(19-57)76-46)78-43-39(68)35(64)31(60)23(17-55)74-43)22(15-49)21-7-8-27-50(3)11-10-29(58)53(6,28(50)9-12-51(27,4)52(21,5)16-30(54)59)47(71)79-44-40(69)36(65)32(61)24(18-56)75-44/h7,22-46,55-70H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,50+,51+,52+,53-,54+/m0/s1
> <INCHI_KEY>
VBBKYJHEVPBGBQ-MSXWTUGRSA-N
> <FORMULA>
C54H86O26
> <MOLECULAR_WEIGHT>
1151.256
> <EXACT_MASS>
1150.540732889
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
117.69094967181479
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8a-(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 4-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate
> <ALOGPS_LOGP>
-0.18
> <JCHEM_LOGP>
-3.5220925126666662
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.178605888251782
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.741570114592212
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486884010713805
> <JCHEM_POLAR_SURFACE_AREA>
431.6600000000001
> <JCHEM_REFRACTIVITY>
266.54620000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.44e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8a-(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 4-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034308 (dianversicoside F)
RDKit 3D
166174 0 0 0 0 0 0 0 0999 V2000
7.4721 5.7363 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 4.4323 -0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9580 3.3147 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8267 4.6298 -1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1149 3.4822 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 3.0478 -1.9997 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4473 1.6832 -2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 1.5557 -3.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 0.6505 -1.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -0.6678 -2.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2160 -1.4458 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9071 -2.7909 -1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3016 -3.4822 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 -4.7720 -0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 -5.5064 0.2659 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3397 -6.8993 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 -7.3201 -1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3012 -7.5501 -2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 -8.2692 -3.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -6.3883 -1.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7241 -7.0772 -2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 -5.9113 -0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4159 -5.1458 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 -5.0574 0.6655 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6027 -5.2255 2.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 -4.0508 2.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2552 -3.6823 2.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -2.5203 3.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0306 -2.1239 3.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3380 -0.8587 3.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -2.7801 5.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5620 -1.6111 5.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 -3.1972 5.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6257 -3.5371 6.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 -4.3826 4.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8908 -4.6812 4.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1712 -3.5202 -2.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8977 -4.8386 -2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8130 -2.7298 -3.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0726 -3.3213 -3.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 -1.2689 -2.9647 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5418 -0.5556 -4.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 2.9268 -0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5574 4.1138 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 2.5907 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 1.6831 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 1.1782 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 1.8836 1.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3317 1.1954 2.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5095 -0.2758 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2066 1.1968 3.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 0.8404 4.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 1.7250 4.0539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8503 1.2677 4.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 1.7956 2.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6075 0.5175 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 3.0353 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 4.1523 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8848 2.7599 1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7371 3.8777 1.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7192 3.9837 2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6115 5.0936 2.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5137 5.1874 3.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7138 5.3791 4.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4267 4.8773 0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2872 5.9850 0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4759 4.6811 -0.3968 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2272 4.3402 -1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4273 3.6022 -0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4806 3.5771 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 2.1060 1.7958 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6625 2.2616 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4222 2.9607 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 2.2641 0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0137 0.9791 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 3.2494 -0.2959 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0837 4.6056 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 3.5812 -1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 4.0119 -2.3993 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8762 5.3621 -2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4555 6.0040 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 5.6364 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7945 6.5750 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9566 3.5710 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6847 2.3551 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0389 3.1614 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3023 5.5682 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8253 4.7513 -2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9793 3.7560 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7969 2.6211 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 -0.6615 -3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 -2.7922 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -3.5803 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -2.8613 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 -5.3919 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 -8.3008 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -8.1171 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -6.6005 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -7.9900 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 -5.5255 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -6.5328 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -6.7741 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 -4.9793 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -4.0060 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 -3.2418 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 -1.6844 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 -2.0651 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 -2.8755 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 -0.8443 4.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 -3.5753 5.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -1.8079 6.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 -2.3531 5.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -3.9477 6.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 -5.2730 4.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 -5.4736 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8978 -3.6191 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -5.2747 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -2.7899 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8836 -4.2770 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8100 -1.2003 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2716 -1.1081 -4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 2.0745 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 5.0152 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 3.8999 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 1.2305 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 0.1075 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 1.2856 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 2.8433 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9931 0.4963 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 5.2862 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 4.4883 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 5.1562 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 4.3637 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 2.7228 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 4.0294 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 5.9168 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
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72154 1 0
80166 1 0
M END
PDB for NP0034308 (dianversicoside F)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 7.472 5.736 0.266 0.00 0.00 C+0 HETATM 2 C UNK 0 6.947 4.432 -0.366 0.00 0.00 C+0 HETATM 3 C UNK 0 7.958 3.315 -0.042 0.00 0.00 C+0 HETATM 4 C UNK 0 6.827 4.630 -1.889 0.00 0.00 C+0 HETATM 5 C UNK 0 6.115 3.482 -2.606 0.00 0.00 C+0 HETATM 6 C UNK 0 4.754 3.048 -2.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.447 1.683 -2.656 0.00 0.00 C+0 HETATM 8 O UNK 0 3.817 1.556 -3.700 0.00 0.00 O+0 HETATM 9 O UNK 0 4.980 0.651 -1.956 0.00 0.00 O+0 HETATM 10 C UNK 0 4.718 -0.668 -2.450 0.00 0.00 C+0 HETATM 11 O UNK 0 4.216 -1.446 -1.351 0.00 0.00 O+0 HETATM 12 C UNK 0 3.907 -2.791 -1.721 0.00 0.00 C+0 HETATM 13 C UNK 0 3.302 -3.482 -0.490 0.00 0.00 C+0 HETATM 14 O UNK 0 2.803 -4.772 -0.851 0.00 0.00 O+0 HETATM 15 C UNK 0 2.288 -5.506 0.266 0.00 0.00 C+0 HETATM 16 O UNK 0 2.340 -6.899 -0.057 0.00 0.00 O+0 HETATM 17 C UNK 0 1.497 -7.320 -1.140 0.00 0.00 C+0 HETATM 18 C UNK 0 2.301 -7.550 -2.428 0.00 0.00 C+0 HETATM 19 O UNK 0 1.552 -8.269 -3.404 0.00 0.00 O+0 HETATM 20 C UNK 0 0.302 -6.388 -1.396 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.724 -7.077 -2.119 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.214 -5.911 -0.046 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.416 -5.146 -0.248 0.00 0.00 O+0 HETATM 24 C UNK 0 0.849 -5.057 0.666 0.00 0.00 C+0 HETATM 25 O UNK 0 0.603 -5.226 2.079 0.00 0.00 O+0 HETATM 26 C UNK 0 0.883 -4.051 2.851 0.00 0.00 C+0 HETATM 27 O UNK 0 2.255 -3.682 2.748 0.00 0.00 O+0 HETATM 28 C UNK 0 2.567 -2.520 3.533 0.00 0.00 C+0 HETATM 29 C UNK 0 4.031 -2.124 3.298 0.00 0.00 C+0 HETATM 30 O UNK 0 4.338 -0.859 3.869 0.00 0.00 O+0 HETATM 31 C UNK 0 2.297 -2.780 5.025 0.00 0.00 C+0 HETATM 32 O UNK 0 2.562 -1.611 5.807 0.00 0.00 O+0 HETATM 33 C UNK 0 0.839 -3.197 5.211 0.00 0.00 C+0 HETATM 34 O UNK 0 0.626 -3.537 6.588 0.00 0.00 O+0 HETATM 35 C UNK 0 0.508 -4.383 4.309 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.891 -4.681 4.433 0.00 0.00 O+0 HETATM 37 C UNK 0 5.171 -3.520 -2.209 0.00 0.00 C+0 HETATM 38 O UNK 0 4.898 -4.839 -2.692 0.00 0.00 O+0 HETATM 39 C UNK 0 5.813 -2.730 -3.353 0.00 0.00 C+0 HETATM 40 O UNK 0 7.073 -3.321 -3.712 0.00 0.00 O+0 HETATM 41 C UNK 0 6.038 -1.269 -2.965 0.00 0.00 C+0 HETATM 42 O UNK 0 6.542 -0.556 -4.102 0.00 0.00 O+0 HETATM 43 C UNK 0 4.848 2.927 -0.457 0.00 0.00 C+0 HETATM 44 C UNK 0 5.557 4.114 0.230 0.00 0.00 C+0 HETATM 45 C UNK 0 3.504 2.591 0.199 0.00 0.00 C+0 HETATM 46 C UNK 0 3.497 1.683 1.196 0.00 0.00 C+0 HETATM 47 C UNK 0 2.293 1.178 1.926 0.00 0.00 C+0 HETATM 48 C UNK 0 0.970 1.884 1.564 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.332 1.195 2.180 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.509 -0.276 1.726 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.207 1.197 3.734 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.500 0.840 4.465 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.678 1.725 4.054 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.850 1.268 4.734 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.910 1.796 2.518 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.607 0.518 2.008 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.810 3.035 2.300 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.542 4.152 2.729 0.00 0.00 O+0 HETATM 59 O UNK 0 -4.885 2.760 1.517 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.737 3.878 1.234 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.719 3.984 2.270 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.612 5.094 2.067 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.514 5.187 3.302 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.714 5.379 4.470 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.427 4.877 0.788 0.00 0.00 C+0 HETATM 66 O UNK 0 -9.287 5.985 0.527 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.476 4.681 -0.397 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.227 4.340 -1.577 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.427 3.602 -0.116 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.481 3.577 -1.195 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.550 2.106 1.796 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.663 2.262 0.264 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.422 2.961 -0.300 0.00 0.00 C+0 HETATM 74 C UNK 0 0.929 2.264 0.032 0.00 0.00 C+0 HETATM 75 C UNK 0 1.014 0.979 -0.852 0.00 0.00 C+0 HETATM 76 C UNK 0 2.203 3.249 -0.296 0.00 0.00 C+0 HETATM 77 C UNK 0 2.084 4.606 0.463 0.00 0.00 C+0 HETATM 78 C UNK 0 2.247 3.581 -1.823 0.00 0.00 C+0 HETATM 79 C UNK 0 3.607 4.012 -2.399 0.00 0.00 C+0 HETATM 80 O UNK 0 3.876 5.362 -2.031 0.00 0.00 O+0 HETATM 81 H UNK 0 8.456 6.004 -0.137 0.00 0.00 H+0 HETATM 82 H UNK 0 7.571 5.636 1.353 0.00 0.00 H+0 HETATM 83 H UNK 0 6.795 6.575 0.071 0.00 0.00 H+0 HETATM 84 H UNK 0 8.957 3.571 -0.415 0.00 0.00 H+0 HETATM 85 H UNK 0 7.685 2.355 -0.490 0.00 0.00 H+0 HETATM 86 H UNK 0 8.039 3.161 1.040 0.00 0.00 H+0 HETATM 87 H UNK 0 6.302 5.568 -2.102 0.00 0.00 H+0 HETATM 88 H UNK 0 7.825 4.751 -2.329 0.00 0.00 H+0 HETATM 89 H UNK 0 5.979 3.756 -3.661 0.00 0.00 H+0 HETATM 90 H UNK 0 6.797 2.621 -2.624 0.00 0.00 H+0 HETATM 91 H UNK 0 3.960 -0.662 -3.243 0.00 0.00 H+0 HETATM 92 H UNK 0 3.149 -2.792 -2.516 0.00 0.00 H+0 HETATM 93 H UNK 0 4.064 -3.580 0.292 0.00 0.00 H+0 HETATM 94 H UNK 0 2.494 -2.861 -0.088 0.00 0.00 H+0 HETATM 95 H UNK 0 2.975 -5.392 1.110 0.00 0.00 H+0 HETATM 96 H UNK 0 1.102 -8.301 -0.844 0.00 0.00 H+0 HETATM 97 H UNK 0 3.213 -8.117 -2.212 0.00 0.00 H+0 HETATM 98 H UNK 0 2.615 -6.601 -2.871 0.00 0.00 H+0 HETATM 99 H UNK 0 0.615 -7.990 -3.330 0.00 0.00 H+0 HETATM 100 H UNK 0 0.583 -5.526 -2.011 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.530 -6.533 -1.997 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.513 -6.774 0.564 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.791 -4.979 0.636 0.00 0.00 H+0 HETATM 104 H UNK 0 0.682 -4.006 0.403 0.00 0.00 H+0 HETATM 105 H UNK 0 0.243 -3.242 2.476 0.00 0.00 H+0 HETATM 106 H UNK 0 1.940 -1.684 3.199 0.00 0.00 H+0 HETATM 107 H UNK 0 4.237 -2.065 2.224 0.00 0.00 H+0 HETATM 108 H UNK 0 4.713 -2.876 3.710 0.00 0.00 H+0 HETATM 109 H UNK 0 3.952 -0.844 4.771 0.00 0.00 H+0 HETATM 110 H UNK 0 2.954 -3.575 5.398 0.00 0.00 H+0 HETATM 111 H UNK 0 2.192 -1.808 6.694 0.00 0.00 H+0 HETATM 112 H UNK 0 0.168 -2.353 5.006 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.262 -3.948 6.624 0.00 0.00 H+0 HETATM 114 H UNK 0 1.050 -5.273 4.653 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.038 -5.474 3.879 0.00 0.00 H+0 HETATM 116 H UNK 0 5.898 -3.619 -1.393 0.00 0.00 H+0 HETATM 117 H UNK 0 4.319 -5.275 -2.034 0.00 0.00 H+0 HETATM 118 H UNK 0 5.192 -2.790 -4.256 0.00 0.00 H+0 HETATM 119 H UNK 0 6.884 -4.277 -3.812 0.00 0.00 H+0 HETATM 120 H UNK 0 6.810 -1.200 -2.188 0.00 0.00 H+0 HETATM 121 H UNK 0 7.272 -1.108 -4.448 0.00 0.00 H+0 HETATM 122 H UNK 0 5.507 2.075 -0.245 0.00 0.00 H+0 HETATM 123 H UNK 0 4.943 5.015 0.175 0.00 0.00 H+0 HETATM 124 H UNK 0 5.664 3.900 1.303 0.00 0.00 H+0 HETATM 125 H UNK 0 4.435 1.230 1.520 0.00 0.00 H+0 HETATM 126 H UNK 0 2.241 0.108 1.720 0.00 0.00 H+0 HETATM 127 H UNK 0 2.481 1.286 3.000 0.00 0.00 H+0 HETATM 128 H UNK 0 1.013 2.843 2.096 0.00 0.00 H+0 HETATM 129 H UNK 0 0.439 -0.774 1.521 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.124 -0.377 0.830 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.989 -0.897 2.486 0.00 0.00 H+0 HETATM 132 H UNK 0 0.574 0.495 4.053 0.00 0.00 H+0 HETATM 133 H UNK 0 0.112 2.190 4.077 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.750 -0.217 4.330 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.339 0.944 5.547 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.477 2.729 4.447 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.882 0.297 4.700 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.097 -0.393 2.324 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.682 0.501 0.916 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.633 0.440 2.391 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.151 4.804 1.160 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.017 6.015 2.009 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.214 6.024 3.229 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.081 4.262 3.446 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.983 4.733 4.407 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.063 3.989 0.887 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.540 5.936 -0.416 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.981 5.630 -0.640 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.702 3.505 -1.411 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.903 2.614 -0.100 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.996 3.670 -2.021 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.275 3.111 2.160 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.819 1.304 -0.239 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.531 2.879 0.007 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.441 3.976 0.103 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.540 3.067 -1.385 0.00 0.00 H+0 HETATM 157 H UNK 0 0.802 1.188 -1.905 0.00 0.00 H+0 HETATM 158 H UNK 0 0.277 0.228 -0.580 0.00 0.00 H+0 HETATM 159 H UNK 0 1.993 0.496 -0.805 0.00 0.00 H+0 HETATM 160 H UNK 0 2.903 5.286 0.228 0.00 0.00 H+0 HETATM 161 H UNK 0 2.100 4.488 1.550 0.00 0.00 H+0 HETATM 162 H UNK 0 1.179 5.156 0.195 0.00 0.00 H+0 HETATM 163 H UNK 0 1.507 4.364 -2.038 0.00 0.00 H+0 HETATM 164 H UNK 0 1.930 2.723 -2.415 0.00 0.00 H+0 HETATM 165 H UNK 0 3.515 4.029 -3.493 0.00 0.00 H+0 HETATM 166 H UNK 0 3.165 5.917 -2.397 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 4 44 1 3 CONECT 3 2 84 85 86 CONECT 4 5 2 87 88 CONECT 5 6 4 89 90 CONECT 6 79 43 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 41 11 9 91 CONECT 11 12 10 CONECT 12 37 11 13 92 CONECT 13 14 12 93 94 CONECT 14 13 15 CONECT 15 24 16 14 95 CONECT 16 17 15 CONECT 17 20 16 18 96 CONECT 18 19 17 97 98 CONECT 19 18 99 CONECT 20 22 17 21 100 CONECT 21 20 101 CONECT 22 24 20 23 102 CONECT 23 22 103 CONECT 24 15 22 25 104 CONECT 25 24 26 CONECT 26 35 27 25 105 CONECT 27 28 26 CONECT 28 31 27 29 106 CONECT 29 30 28 107 108 CONECT 30 29 109 CONECT 31 33 28 32 110 CONECT 32 31 111 CONECT 33 35 31 34 112 CONECT 34 33 113 CONECT 35 26 33 36 114 CONECT 36 35 115 CONECT 37 39 12 38 116 CONECT 38 37 117 CONECT 39 41 37 40 118 CONECT 40 39 119 CONECT 41 10 39 42 120 CONECT 42 41 121 CONECT 43 45 6 44 122 CONECT 44 43 2 123 124 CONECT 45 46 76 43 CONECT 46 45 47 125 CONECT 47 48 46 126 127 CONECT 48 49 74 47 128 CONECT 49 51 71 48 50 CONECT 50 49 129 130 131 CONECT 51 52 49 132 133 CONECT 52 53 51 134 135 CONECT 53 52 55 54 136 CONECT 54 53 137 CONECT 55 53 71 56 57 CONECT 56 55 138 139 140 CONECT 57 55 59 58 CONECT 58 57 CONECT 59 57 60 CONECT 60 69 61 59 141 CONECT 61 62 60 CONECT 62 65 61 63 142 CONECT 63 64 62 143 144 CONECT 64 63 145 CONECT 65 67 62 66 146 CONECT 66 65 147 CONECT 67 69 65 68 148 CONECT 68 67 149 CONECT 69 60 67 70 150 CONECT 70 69 151 CONECT 71 55 49 72 152 CONECT 72 71 73 153 154 CONECT 73 72 74 155 156 CONECT 74 73 48 76 75 CONECT 75 74 157 158 159 CONECT 76 74 45 78 77 CONECT 77 76 160 161 162 CONECT 78 76 79 163 164 CONECT 79 78 6 80 165 CONECT 80 79 166 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 3 CONECT 85 3 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 10 CONECT 92 12 CONECT 93 13 CONECT 94 13 CONECT 95 15 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 20 CONECT 101 21 CONECT 102 22 CONECT 103 23 CONECT 104 24 CONECT 105 26 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 30 CONECT 110 31 CONECT 111 32 CONECT 112 33 CONECT 113 34 CONECT 114 35 CONECT 115 36 CONECT 116 37 CONECT 117 38 CONECT 118 39 CONECT 119 40 CONECT 120 41 CONECT 121 42 CONECT 122 43 CONECT 123 44 CONECT 124 44 CONECT 125 46 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 50 CONECT 130 50 CONECT 131 50 CONECT 132 51 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 53 CONECT 137 54 CONECT 138 56 CONECT 139 56 CONECT 140 56 CONECT 141 60 CONECT 142 62 CONECT 143 63 CONECT 144 63 CONECT 145 64 CONECT 146 65 CONECT 147 66 CONECT 148 67 CONECT 149 68 CONECT 150 69 CONECT 151 70 CONECT 152 71 CONECT 153 72 CONECT 154 72 CONECT 155 73 CONECT 156 73 CONECT 157 75 CONECT 158 75 CONECT 159 75 CONECT 160 77 CONECT 161 77 CONECT 162 77 CONECT 163 78 CONECT 164 78 CONECT 165 79 CONECT 166 80 MASTER 0 0 0 0 0 0 0 0 166 0 348 0 END SMILES for NP0034308 (dianversicoside F)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C(=O)O[C@]4([H])O[C@]([H])(C([H])([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0034308 (dianversicoside F)InChI=1S/C54H86O26/c1-49(2)13-14-54(48(72)80-45-41(70)37(66)34(63)26(77-45)20-73-46-42(38(67)33(62)25(19-57)76-46)78-43-39(68)35(64)31(60)23(17-55)74-43)22(15-49)21-7-8-27-50(3)11-10-29(58)53(6,28(50)9-12-51(27,4)52(21,5)16-30(54)59)47(71)79-44-40(69)36(65)32(61)24(18-56)75-44/h7,22-46,55-70H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,50+,51+,52+,53-,54+/m0/s1 3D Structure for NP0034308 (dianversicoside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H86O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1151.2560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1150.54073 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 8a-(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 4-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 8a-(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 4-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C(=O)O[C@]4([H])O[C@]([H])(C([H])([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H86O26/c1-49(2)13-14-54(48(72)80-45-41(70)37(66)34(63)26(77-45)20-73-46-42(38(67)33(62)25(19-57)76-46)78-43-39(68)35(64)31(60)23(17-55)74-43)22(15-49)21-7-8-27-50(3)11-10-29(58)53(6,28(50)9-12-51(27,4)52(21,5)16-30(54)59)47(71)79-44-40(69)36(65)32(61)24(18-56)75-44/h7,22-46,55-70H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,50+,51+,52+,53-,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VBBKYJHEVPBGBQ-MSXWTUGRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24619594 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 65760 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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