Showing NP-Card for Saccharosacrin A (NP0023413)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:29:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023413 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saccharosacrin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saccharosacrin A is found in Saccharothrix. It was first documented in 1997 (PMID: 9099220). Based on a literature review a significant number of articles have been published on Saccharosacrin A (PMID: 34588859) (PMID: 34569051) (PMID: 34553697) (PMID: 34552118). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023413 (Saccharosacrin A)
Mrv1652307042108183D
189198 0 0 0 0 999 V2000
-6.9756 -1.1063 -6.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3603 0.2105 -5.9214 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6095 0.1661 -4.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6851 -0.7709 -4.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9021 -1.2340 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8870 -0.6586 -1.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2230 0.7282 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6245 1.7403 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6601 3.0723 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0580 1.5774 0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6281 0.5738 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7275 0.9347 1.6022 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8910 -0.0201 1.5392 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5088 -0.3025 2.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9556 -0.7430 2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8691 -1.3824 3.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5568 0.8291 3.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8870 1.4359 3.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5970 1.4016 5.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9700 1.9672 5.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0534 0.8812 6.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4921 1.8385 3.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0612 2.6690 4.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3943 1.1435 2.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6099 1.8311 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2767 1.1297 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 1.8774 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 1.4118 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 2.0738 -2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1270 0.3146 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9185 0.8824 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 0.0606 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -1.4251 0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1096 -2.0993 1.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1187 -1.7430 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -1.7908 1.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2121 -2.6700 0.6840 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3078 -1.8182 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7556 -0.8762 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -1.1982 1.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6654 0.0192 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0790 0.0754 0.9165 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6722 -0.2842 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1655 0.1135 -0.4788 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8906 -0.9109 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3875 -1.8505 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8894 -1.8784 -0.8286 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5251 -3.0285 -0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7759 -3.2078 1.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9846 -2.1151 2.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3070 -3.4556 0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5030 -2.8289 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9412 -3.0809 -0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4348 1.4275 0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2938 2.2257 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2435 2.8655 0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6447 2.3631 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8859 2.5807 -1.7310 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2169 2.2158 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6950 4.0455 -2.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5085 4.0983 -3.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4591 4.6295 -1.4427 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7021 6.1483 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2636 4.2476 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 2.0578 0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2988 3.4183 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 1.2546 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 -1.0447 2.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6045 -0.0233 3.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 -0.6592 1.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 -3.6358 1.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2937 -4.1505 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 -3.9799 -0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6295 -3.1024 -1.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7665 -4.0066 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 -1.9077 -0.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4830 -0.7616 -1.3624 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2020 -0.1582 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 -1.2827 -2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -1.4992 -3.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 -1.5883 -2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -2.2222 -3.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7518 -2.6163 -4.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5883 -2.2539 -3.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6252 -0.9588 -2.5413 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3628 0.0220 -3.5899 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4872 -1.3651 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8383 -1.3577 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 -1.9613 -5.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4622 -1.2739 -7.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8709 -1.0740 -6.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2841 0.5465 -6.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6269 1.0382 -6.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9614 1.2359 -4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3435 -1.1107 -4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6628 -1.9195 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9941 -1.2809 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1734 1.0521 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3086 3.8574 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7401 3.3220 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1848 3.0410 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6256 2.4849 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0485 1.9544 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5682 -1.0289 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6342 0.3647 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0629 -1.8336 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2123 -0.6302 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6948 -0.1439 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4386 -1.7671 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3378 0.4585 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3328 1.8769 3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9874 2.6378 6.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6900 1.1218 5.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2686 2.5171 4.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8319 2.5727 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6683 3.6532 4.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8824 2.9672 5.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1945 2.2272 5.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4840 2.9471 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 0.1528 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 1.1953 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 1.7384 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 2.4734 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 2.7259 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 2.8107 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 1.3548 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 -0.2069 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 1.9486 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 0.4328 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 -1.5186 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -2.1133 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -2.2931 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 -3.0403 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -3.5646 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 -2.5353 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 -0.8995 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9413 -1.9411 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3735 -0.7859 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6617 -1.3565 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1792 0.2352 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4541 0.0226 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0025 -1.6304 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1654 -2.0190 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3670 -0.9285 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5764 -3.9716 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5484 -2.7095 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1811 -4.1072 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 -1.3332 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0835 -4.5629 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7073 -3.3148 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7270 -1.7503 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4423 -2.9106 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9092 1.4008 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1577 2.7205 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8307 1.3445 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3571 3.0456 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1684 1.9646 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7953 2.9601 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6060 4.5881 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6391 3.6503 -3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5502 4.4741 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7075 6.6251 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1671 6.3880 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3534 6.4770 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 2.1452 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3236 3.8192 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5846 4.1766 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0283 3.4257 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 -2.0198 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -0.0132 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 0.9997 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -0.3624 4.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 -4.1565 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 -4.2560 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 -5.1082 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 -3.4700 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -4.1470 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 -5.0424 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -2.7781 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 -3.9820 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -3.8786 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 -5.1115 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 -2.1992 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3926 -0.8575 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -0.2473 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 0.8693 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 -1.0439 -4.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5840 -0.3574 -4.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9768 1.0015 -3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 1 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
10 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
44 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
54 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
40 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
34 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
85 84 1 6 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 2 0 0 0 0
86 3 1 0 0 0 0
85 6 1 0 0 0 0
24 12 1 0 0 0 0
77 30 1 0 0 0 0
87 81 1 0 0 0 0
76 33 1 0 0 0 0
70 36 1 0 0 0 0
67 42 1 0 0 0 0
53 46 1 0 0 0 0
64 56 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 0 0 0 0
2 93 1 0 0 0 0
3 94 1 1 0 0 0
4 95 1 0 0 0 0
5 96 1 0 0 0 0
6 97 1 1 0 0 0
7 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 1 0 0 0
12103 1 6 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
17110 1 1 0 0 0
18111 1 0 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
20114 1 0 0 0 0
22115 1 6 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
25119 1 1 0 0 0
26120 1 0 0 0 0
26121 1 0 0 0 0
26122 1 0 0 0 0
27123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
30127 1 1 0 0 0
31128 1 0 0 0 0
32129 1 0 0 0 0
33130 1 1 0 0 0
34131 1 1 0 0 0
36132 1 1 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
38135 1 6 0 0 0
39136 1 0 0 0 0
40137 1 1 0 0 0
42138 1 1 0 0 0
43139 1 0 0 0 0
43140 1 0 0 0 0
44141 1 6 0 0 0
46142 1 6 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
48145 1 0 0 0 0
48146 1 0 0 0 0
49147 1 1 0 0 0
50148 1 0 0 0 0
51149 1 6 0 0 0
52150 1 0 0 0 0
52151 1 0 0 0 0
52152 1 0 0 0 0
54153 1 1 0 0 0
56154 1 1 0 0 0
57155 1 0 0 0 0
57156 1 0 0 0 0
58157 1 6 0 0 0
59158 1 0 0 0 0
60159 1 6 0 0 0
61160 1 0 0 0 0
62161 1 6 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
63164 1 0 0 0 0
65165 1 6 0 0 0
66166 1 0 0 0 0
66167 1 0 0 0 0
66168 1 0 0 0 0
68169 1 1 0 0 0
69170 1 0 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
71173 1 1 0 0 0
72174 1 0 0 0 0
72175 1 0 0 0 0
72176 1 0 0 0 0
73177 1 0 0 0 0
73178 1 0 0 0 0
74179 1 6 0 0 0
75180 1 0 0 0 0
75181 1 0 0 0 0
75182 1 0 0 0 0
76183 1 1 0 0 0
78184 1 0 0 0 0
78185 1 0 0 0 0
78186 1 0 0 0 0
80187 1 0 0 0 0
86188 1 0 0 0 0
86189 1 0 0 0 0
M END
3D MOL for NP0023413 (Saccharosacrin A)
RDKit 3D
189198 0 0 0 0 0 0 0 0999 V2000
-6.9756 -1.1063 -6.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3603 0.2105 -5.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6095 0.1661 -4.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6851 -0.7709 -4.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9021 -1.2340 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8870 -0.6586 -1.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2230 0.7282 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6245 1.7403 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6601 3.0723 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0580 1.5774 0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6281 0.5738 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7275 0.9347 1.6022 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8910 -0.0201 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5088 -0.3025 2.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9556 -0.7430 2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8691 -1.3824 3.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5568 0.8291 3.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8870 1.4359 3.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5970 1.4016 5.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9700 1.9672 5.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0534 0.8812 6.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4921 1.8385 3.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0612 2.6690 4.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3943 1.1435 2.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6099 1.8311 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2767 1.1297 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 1.8774 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 1.4118 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 2.0738 -2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1270 0.3146 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9185 0.8824 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 0.0606 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -1.4251 0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1096 -2.0993 1.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1187 -1.7430 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -1.7908 1.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2121 -2.6700 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 -1.8182 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7556 -0.8762 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -1.1982 1.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6654 0.0192 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0790 0.0754 0.9165 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6722 -0.2842 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1655 0.1135 -0.4788 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8906 -0.9109 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3875 -1.8505 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8894 -1.8784 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5251 -3.0285 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7759 -3.2078 1.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9846 -2.1151 2.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3070 -3.4556 0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5030 -2.8289 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9412 -3.0809 -0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4348 1.4275 0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2938 2.2257 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2435 2.8655 0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6447 2.3631 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8859 2.5807 -1.7310 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2169 2.2158 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6950 4.0455 -2.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5085 4.0983 -3.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4591 4.6295 -1.4427 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7021 6.1483 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2636 4.2476 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 2.0578 0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2988 3.4183 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 1.2546 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 -1.0447 2.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6045 -0.0233 3.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 -0.6592 1.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 -3.6358 1.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2937 -4.1505 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 -3.9799 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -3.1024 -1.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7665 -4.0066 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 -1.9077 -0.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4830 -0.7616 -1.3624 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2020 -0.1582 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 -1.2827 -2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -1.4992 -3.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 -1.5883 -2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -2.2222 -3.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7518 -2.6163 -4.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5883 -2.2539 -3.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6252 -0.9588 -2.5413 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3628 0.0220 -3.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4872 -1.3651 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8383 -1.3577 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 -1.9613 -5.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4622 -1.2739 -7.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8709 -1.0740 -6.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2841 0.5465 -6.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6269 1.0382 -6.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9614 1.2359 -4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3435 -1.1107 -4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6628 -1.9195 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9941 -1.2809 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1734 1.0521 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3086 3.8574 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7401 3.3220 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1848 3.0410 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6256 2.4849 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0485 1.9544 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5682 -1.0289 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6342 0.3647 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0629 -1.8336 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2123 -0.6302 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6948 -0.1439 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4386 -1.7671 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3378 0.4585 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3328 1.8769 3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9874 2.6378 6.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6900 1.1218 5.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2686 2.5171 4.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8319 2.5727 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6683 3.6532 4.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8824 2.9672 5.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1945 2.2272 5.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4840 2.9471 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 0.1528 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 1.1953 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 1.7384 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 2.4734 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 2.7259 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 2.8107 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 1.3548 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 -0.2069 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 1.9486 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 0.4328 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 -1.5186 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -2.1133 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -2.2931 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 -3.0403 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -3.5646 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 -2.5353 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 -0.8995 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9413 -1.9411 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3735 -0.7859 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6617 -1.3565 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1792 0.2352 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4541 0.0226 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0025 -1.6304 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1654 -2.0190 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3670 -0.9285 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5764 -3.9716 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5484 -2.7095 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1811 -4.1072 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 -1.3332 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0835 -4.5629 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7073 -3.3148 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7270 -1.7503 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4423 -2.9106 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9092 1.4008 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1577 2.7205 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8307 1.3445 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3571 3.0456 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1684 1.9646 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7953 2.9601 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6060 4.5881 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6391 3.6503 -3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5502 4.4741 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7075 6.6251 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1671 6.3880 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3534 6.4770 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 2.1452 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3236 3.8192 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5846 4.1766 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0283 3.4257 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 -2.0198 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -0.0132 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 0.9997 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -0.3624 4.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 -4.1565 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 -4.2560 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 -5.1082 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 -3.4700 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -4.1470 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 -5.0424 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -2.7781 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 -3.9820 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -3.8786 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 -5.1115 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 -2.1992 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3926 -0.8575 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -0.2473 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 0.8693 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 -1.0439 -4.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5840 -0.3574 -4.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9768 1.0015 -3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 1
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
17 22 1 0
22 23 1 0
22 24 1 0
10 25 1 0
25 26 1 0
25 27 1 0
27 28 2 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
44 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
54 65 1 0
65 66 1 0
65 67 1 0
40 68 1 0
68 69 1 0
68 70 1 0
34 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 6
77 79 1 0
79 80 1 0
79 81 2 0
81 82 1 0
82 83 2 0
82 84 1 0
85 84 1 6
85 86 1 0
85 87 1 0
87 88 2 0
86 3 1 0
85 6 1 0
24 12 1 0
77 30 1 0
87 81 1 0
76 33 1 0
70 36 1 0
67 42 1 0
53 46 1 0
64 56 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 0
2 93 1 0
3 94 1 1
4 95 1 0
5 96 1 0
6 97 1 1
7 98 1 0
9 99 1 0
9100 1 0
9101 1 0
10102 1 1
12103 1 6
13104 1 0
13105 1 0
15106 1 0
15107 1 0
15108 1 0
16109 1 0
17110 1 1
18111 1 0
20112 1 0
20113 1 0
20114 1 0
22115 1 6
23116 1 0
23117 1 0
23118 1 0
25119 1 1
26120 1 0
26121 1 0
26122 1 0
27123 1 0
29124 1 0
29125 1 0
29126 1 0
30127 1 1
31128 1 0
32129 1 0
33130 1 1
34131 1 1
36132 1 1
37133 1 0
37134 1 0
38135 1 6
39136 1 0
40137 1 1
42138 1 1
43139 1 0
43140 1 0
44141 1 6
46142 1 6
47143 1 0
47144 1 0
48145 1 0
48146 1 0
49147 1 1
50148 1 0
51149 1 6
52150 1 0
52151 1 0
52152 1 0
54153 1 1
56154 1 1
57155 1 0
57156 1 0
58157 1 6
59158 1 0
60159 1 6
61160 1 0
62161 1 6
63162 1 0
63163 1 0
63164 1 0
65165 1 6
66166 1 0
66167 1 0
66168 1 0
68169 1 1
69170 1 0
69171 1 0
69172 1 0
71173 1 1
72174 1 0
72175 1 0
72176 1 0
73177 1 0
73178 1 0
74179 1 6
75180 1 0
75181 1 0
75182 1 0
76183 1 1
78184 1 0
78185 1 0
78186 1 0
80187 1 0
86188 1 0
86189 1 0
M END
3D SDF for NP0023413 (Saccharosacrin A)
Mrv1652307042108183D
189198 0 0 0 0 999 V2000
-6.9756 -1.1063 -6.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3603 0.2105 -5.9214 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6095 0.1661 -4.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6851 -0.7709 -4.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9021 -1.2340 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8870 -0.6586 -1.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2230 0.7282 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6245 1.7403 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6601 3.0723 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0580 1.5774 0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6281 0.5738 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7275 0.9347 1.6022 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8910 -0.0201 1.5392 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5088 -0.3025 2.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9556 -0.7430 2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8691 -1.3824 3.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5568 0.8291 3.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8870 1.4359 3.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5970 1.4016 5.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9700 1.9672 5.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0534 0.8812 6.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4921 1.8385 3.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0612 2.6690 4.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3943 1.1435 2.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6099 1.8311 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2767 1.1297 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 1.8774 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 1.4118 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 2.0738 -2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1270 0.3146 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9185 0.8824 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 0.0606 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -1.4251 0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1096 -2.0993 1.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1187 -1.7430 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -1.7908 1.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2121 -2.6700 0.6840 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3078 -1.8182 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7556 -0.8762 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -1.1982 1.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6654 0.0192 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0790 0.0754 0.9165 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6722 -0.2842 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1655 0.1135 -0.4788 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8906 -0.9109 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3875 -1.8505 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8894 -1.8784 -0.8286 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5251 -3.0285 -0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7759 -3.2078 1.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9846 -2.1151 2.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3070 -3.4556 0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5030 -2.8289 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9412 -3.0809 -0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4348 1.4275 0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2938 2.2257 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2435 2.8655 0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6447 2.3631 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8859 2.5807 -1.7310 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2169 2.2158 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6950 4.0455 -2.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5085 4.0983 -3.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4591 4.6295 -1.4427 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7021 6.1483 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2636 4.2476 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 2.0578 0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2988 3.4183 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 1.2546 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 -1.0447 2.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6045 -0.0233 3.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 -0.6592 1.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 -3.6358 1.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2937 -4.1505 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 -3.9799 -0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6295 -3.1024 -1.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7665 -4.0066 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 -1.9077 -0.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4830 -0.7616 -1.3624 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2020 -0.1582 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 -1.2827 -2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -1.4992 -3.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 -1.5883 -2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -2.2222 -3.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7518 -2.6163 -4.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5883 -2.2539 -3.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6252 -0.9588 -2.5413 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3628 0.0220 -3.5899 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4872 -1.3651 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8383 -1.3577 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 -1.9613 -5.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4622 -1.2739 -7.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8709 -1.0740 -6.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2841 0.5465 -6.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6269 1.0382 -6.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9614 1.2359 -4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3435 -1.1107 -4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6628 -1.9195 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9941 -1.2809 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1734 1.0521 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3086 3.8574 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7401 3.3220 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1848 3.0410 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6256 2.4849 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0485 1.9544 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5682 -1.0289 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6342 0.3647 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0629 -1.8336 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2123 -0.6302 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6948 -0.1439 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4386 -1.7671 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3378 0.4585 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3328 1.8769 3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9874 2.6378 6.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6900 1.1218 5.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2686 2.5171 4.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8319 2.5727 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6683 3.6532 4.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8824 2.9672 5.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1945 2.2272 5.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4840 2.9471 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 0.1528 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 1.1953 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 1.7384 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 2.4734 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 2.7259 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 2.8107 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 1.3548 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 -0.2069 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 1.9486 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 0.4328 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 -1.5186 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -2.1133 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -2.2931 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 -3.0403 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -3.5646 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 -2.5353 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 -0.8995 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9413 -1.9411 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3735 -0.7859 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6617 -1.3565 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1792 0.2352 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4541 0.0226 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0025 -1.6304 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1654 -2.0190 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3670 -0.9285 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5764 -3.9716 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5484 -2.7095 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1811 -4.1072 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 -1.3332 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0835 -4.5629 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7073 -3.3148 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7270 -1.7503 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4423 -2.9106 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9092 1.4008 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1577 2.7205 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8307 1.3445 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3571 3.0456 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1684 1.9646 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7953 2.9601 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6060 4.5881 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6391 3.6503 -3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5502 4.4741 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7075 6.6251 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1671 6.3880 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3534 6.4770 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 2.1452 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3236 3.8192 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5846 4.1766 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0283 3.4257 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 -2.0198 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -0.0132 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 0.9997 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -0.3624 4.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 -4.1565 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 -4.2560 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 -5.1082 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 -3.4700 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -4.1470 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 -5.0424 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -2.7781 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 -3.9820 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -3.8786 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 -5.1115 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 -2.1992 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3926 -0.8575 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -0.2473 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 0.8693 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 -1.0439 -4.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5840 -0.3574 -4.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9768 1.0015 -3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 1 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
10 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
44 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
54 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
40 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
34 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
85 84 1 6 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 2 0 0 0 0
86 3 1 0 0 0 0
85 6 1 0 0 0 0
24 12 1 0 0 0 0
77 30 1 0 0 0 0
87 81 1 0 0 0 0
76 33 1 0 0 0 0
70 36 1 0 0 0 0
67 42 1 0 0 0 0
53 46 1 0 0 0 0
64 56 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 0 0 0 0
2 93 1 0 0 0 0
3 94 1 1 0 0 0
4 95 1 0 0 0 0
5 96 1 0 0 0 0
6 97 1 1 0 0 0
7 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 1 0 0 0
12103 1 6 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
17110 1 1 0 0 0
18111 1 0 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
20114 1 0 0 0 0
22115 1 6 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
25119 1 1 0 0 0
26120 1 0 0 0 0
26121 1 0 0 0 0
26122 1 0 0 0 0
27123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
30127 1 1 0 0 0
31128 1 0 0 0 0
32129 1 0 0 0 0
33130 1 1 0 0 0
34131 1 1 0 0 0
36132 1 1 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
38135 1 6 0 0 0
39136 1 0 0 0 0
40137 1 1 0 0 0
42138 1 1 0 0 0
43139 1 0 0 0 0
43140 1 0 0 0 0
44141 1 6 0 0 0
46142 1 6 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
48145 1 0 0 0 0
48146 1 0 0 0 0
49147 1 1 0 0 0
50148 1 0 0 0 0
51149 1 6 0 0 0
52150 1 0 0 0 0
52151 1 0 0 0 0
52152 1 0 0 0 0
54153 1 1 0 0 0
56154 1 1 0 0 0
57155 1 0 0 0 0
57156 1 0 0 0 0
58157 1 6 0 0 0
59158 1 0 0 0 0
60159 1 6 0 0 0
61160 1 0 0 0 0
62161 1 6 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
63164 1 0 0 0 0
65165 1 6 0 0 0
66166 1 0 0 0 0
66167 1 0 0 0 0
66168 1 0 0 0 0
68169 1 1 0 0 0
69170 1 0 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
71173 1 1 0 0 0
72174 1 0 0 0 0
72175 1 0 0 0 0
72176 1 0 0 0 0
73177 1 0 0 0 0
73178 1 0 0 0 0
74179 1 6 0 0 0
75180 1 0 0 0 0
75181 1 0 0 0 0
75182 1 0 0 0 0
76183 1 1 0 0 0
78184 1 0 0 0 0
78185 1 0 0 0 0
78186 1 0 0 0 0
80187 1 0 0 0 0
86188 1 0 0 0 0
86189 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023413
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C([H])=C([H])[C@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C6([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C6([H])[H])C5([H])[H])[C@]([H])(O[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C67H101NO20/c1-15-41-16-17-42-24-34(6)57(87-53-29-65(13,77)61(39(11)82-53)68-40(12)69)32(4)22-30(2)44-19-18-43-55(66(44,14)62(74)54-63(75)67(42,28-41)88-64(54)76)31(3)23-33(5)58(43)84-51-26-47(72)59(37(9)80-51)85-52-27-48(83-49-21-20-45(70)35(7)78-49)60(38(10)81-52)86-50-25-46(71)56(73)36(8)79-50/h16-19,22,24,31-33,35-39,41-53,55-61,70-74,77H,15,20-21,23,25-29H2,1-14H3,(H,68,69)/b30-22-,34-24-,62-54-/t31-,32+,33+,35-,36+,37-,38+,39-,41+,42-,43+,44+,45-,46+,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61-,65-,66+,67+/m1/s1
> <INCHI_KEY>
WBJMUCNBAGLXQP-FBZSZBRHSA-N
> <FORMULA>
C67H101NO20
> <MOLECULAR_WEIGHT>
1240.532
> <EXACT_MASS>
1239.691694656
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
136.79092647519664
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,6R)-6-{[(1S,3R,6R,7Z,11Z,13S,16S,17R,18S,20R,21S,22R,23Z)-17-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6S)-5-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <ALOGPS_LOGP>
3.61
> <JCHEM_LOGP>
6.973952088333334
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.865692652250079
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5668415761150603
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1844984757815689
> <JCHEM_POLAR_SURFACE_AREA>
286.15
> <JCHEM_REFRACTIVITY>
322.0109999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.23e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,6R)-6-{[(1S,3R,6R,7Z,11Z,13S,16S,17R,18S,20R,21S,22R,23Z)-17-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6S)-5-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023413 (Saccharosacrin A)
RDKit 3D
189198 0 0 0 0 0 0 0 0999 V2000
-6.9756 -1.1063 -6.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3603 0.2105 -5.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6095 0.1661 -4.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6851 -0.7709 -4.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9021 -1.2340 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8870 -0.6586 -1.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2230 0.7282 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6245 1.7403 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6601 3.0723 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0580 1.5774 0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6281 0.5738 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7275 0.9347 1.6022 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8910 -0.0201 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5088 -0.3025 2.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9556 -0.7430 2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8691 -1.3824 3.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5568 0.8291 3.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8870 1.4359 3.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5970 1.4016 5.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9700 1.9672 5.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0534 0.8812 6.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4921 1.8385 3.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0612 2.6690 4.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3943 1.1435 2.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6099 1.8311 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2767 1.1297 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 1.8774 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 1.4118 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 2.0738 -2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1270 0.3146 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9185 0.8824 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 0.0606 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -1.4251 0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1096 -2.0993 1.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1187 -1.7430 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -1.7908 1.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2121 -2.6700 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 -1.8182 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7556 -0.8762 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -1.1982 1.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6654 0.0192 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0790 0.0754 0.9165 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6722 -0.2842 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1655 0.1135 -0.4788 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8906 -0.9109 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3875 -1.8505 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8894 -1.8784 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5251 -3.0285 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7759 -3.2078 1.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9846 -2.1151 2.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3070 -3.4556 0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5030 -2.8289 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9412 -3.0809 -0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4348 1.4275 0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2938 2.2257 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2435 2.8655 0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6447 2.3631 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8859 2.5807 -1.7310 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2169 2.2158 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6950 4.0455 -2.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5085 4.0983 -3.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4591 4.6295 -1.4427 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7021 6.1483 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2636 4.2476 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 2.0578 0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2988 3.4183 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 1.2546 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 -1.0447 2.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6045 -0.0233 3.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 -0.6592 1.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 -3.6358 1.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2937 -4.1505 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 -3.9799 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -3.1024 -1.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7665 -4.0066 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 -1.9077 -0.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4830 -0.7616 -1.3624 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2020 -0.1582 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 -1.2827 -2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -1.4992 -3.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 -1.5883 -2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -2.2222 -3.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7518 -2.6163 -4.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5883 -2.2539 -3.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6252 -0.9588 -2.5413 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3628 0.0220 -3.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4872 -1.3651 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8383 -1.3577 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 -1.9613 -5.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4622 -1.2739 -7.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8709 -1.0740 -6.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2841 0.5465 -6.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6269 1.0382 -6.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9614 1.2359 -4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3435 -1.1107 -4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6628 -1.9195 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9941 -1.2809 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1734 1.0521 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3086 3.8574 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7401 3.3220 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1848 3.0410 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6256 2.4849 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0485 1.9544 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5682 -1.0289 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6342 0.3647 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0629 -1.8336 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2123 -0.6302 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6948 -0.1439 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4386 -1.7671 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3378 0.4585 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3328 1.8769 3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9874 2.6378 6.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6900 1.1218 5.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2686 2.5171 4.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8319 2.5727 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6683 3.6532 4.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8824 2.9672 5.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1945 2.2272 5.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4840 2.9471 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 0.1528 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 1.1953 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 1.7384 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 2.4734 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 2.7259 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 2.8107 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 1.3548 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 -0.2069 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 1.9486 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 0.4328 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 -1.5186 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -2.1133 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -2.2931 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 -3.0403 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -3.5646 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 -2.5353 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 -0.8995 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9413 -1.9411 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3735 -0.7859 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6617 -1.3565 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1792 0.2352 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4541 0.0226 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0025 -1.6304 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1654 -2.0190 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3670 -0.9285 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5764 -3.9716 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5484 -2.7095 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1811 -4.1072 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 -1.3332 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0835 -4.5629 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7073 -3.3148 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7270 -1.7503 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4423 -2.9106 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9092 1.4008 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1577 2.7205 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8307 1.3445 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3571 3.0456 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1684 1.9646 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7953 2.9601 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6060 4.5881 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6391 3.6503 -3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5502 4.4741 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7075 6.6251 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1671 6.3880 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3534 6.4770 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 2.1452 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3236 3.8192 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5846 4.1766 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0283 3.4257 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 -2.0198 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -0.0132 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 0.9997 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -0.3624 4.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 -4.1565 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 -4.2560 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 -5.1082 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 -3.4700 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -4.1470 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 -5.0424 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -2.7781 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 -3.9820 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -3.8786 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 -5.1115 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 -2.1992 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3926 -0.8575 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -0.2473 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 0.8693 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 -1.0439 -4.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5840 -0.3574 -4.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9768 1.0015 -3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 1
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
17 22 1 0
22 23 1 0
22 24 1 0
10 25 1 0
25 26 1 0
25 27 1 0
27 28 2 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
44 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
54 65 1 0
65 66 1 0
65 67 1 0
40 68 1 0
68 69 1 0
68 70 1 0
34 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 6
77 79 1 0
79 80 1 0
79 81 2 0
81 82 1 0
82 83 2 0
82 84 1 0
85 84 1 6
85 86 1 0
85 87 1 0
87 88 2 0
86 3 1 0
85 6 1 0
24 12 1 0
77 30 1 0
87 81 1 0
76 33 1 0
70 36 1 0
67 42 1 0
53 46 1 0
64 56 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 0
2 93 1 0
3 94 1 1
4 95 1 0
5 96 1 0
6 97 1 1
7 98 1 0
9 99 1 0
9100 1 0
9101 1 0
10102 1 1
12103 1 6
13104 1 0
13105 1 0
15106 1 0
15107 1 0
15108 1 0
16109 1 0
17110 1 1
18111 1 0
20112 1 0
20113 1 0
20114 1 0
22115 1 6
23116 1 0
23117 1 0
23118 1 0
25119 1 1
26120 1 0
26121 1 0
26122 1 0
27123 1 0
29124 1 0
29125 1 0
29126 1 0
30127 1 1
31128 1 0
32129 1 0
33130 1 1
34131 1 1
36132 1 1
37133 1 0
37134 1 0
38135 1 6
39136 1 0
40137 1 1
42138 1 1
43139 1 0
43140 1 0
44141 1 6
46142 1 6
47143 1 0
47144 1 0
48145 1 0
48146 1 0
49147 1 1
50148 1 0
51149 1 6
52150 1 0
52151 1 0
52152 1 0
54153 1 1
56154 1 1
57155 1 0
57156 1 0
58157 1 6
59158 1 0
60159 1 6
61160 1 0
62161 1 6
63162 1 0
63163 1 0
63164 1 0
65165 1 6
66166 1 0
66167 1 0
66168 1 0
68169 1 1
69170 1 0
69171 1 0
69172 1 0
71173 1 1
72174 1 0
72175 1 0
72176 1 0
73177 1 0
73178 1 0
74179 1 6
75180 1 0
75181 1 0
75182 1 0
76183 1 1
78184 1 0
78185 1 0
78186 1 0
80187 1 0
86188 1 0
86189 1 0
M END
PDB for NP0023413 (Saccharosacrin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.976 -1.106 -6.522 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.360 0.211 -5.921 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.609 0.166 -4.428 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.685 -0.771 -4.087 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.902 -1.234 -2.861 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.887 -0.659 -1.856 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.223 0.728 -1.785 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.625 1.740 -1.192 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.660 3.072 -1.915 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.058 1.577 0.142 0.00 0.00 C+0 HETATM 11 O UNK 0 -7.628 0.574 0.912 0.00 0.00 O+0 HETATM 12 C UNK 0 -8.727 0.935 1.602 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.891 -0.020 1.539 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.509 -0.303 2.849 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.956 -0.743 2.591 0.00 0.00 C+0 HETATM 16 O UNK 0 -9.869 -1.382 3.500 0.00 0.00 O+0 HETATM 17 C UNK 0 -10.557 0.829 3.802 0.00 0.00 C+0 HETATM 18 N UNK 0 -11.887 1.436 3.835 0.00 0.00 N+0 HETATM 19 C UNK 0 -12.597 1.402 5.068 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.970 1.967 5.184 0.00 0.00 C+0 HETATM 21 O UNK 0 -12.053 0.881 6.074 0.00 0.00 O+0 HETATM 22 C UNK 0 -9.492 1.839 3.521 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.061 2.669 4.675 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.394 1.143 2.972 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.610 1.831 0.412 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.277 1.130 1.651 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.872 1.877 -0.786 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.707 1.412 -1.189 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.065 2.074 -2.388 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.127 0.315 -0.499 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.919 0.882 0.244 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.098 0.061 0.839 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.328 -1.425 0.800 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.110 -2.099 1.206 0.00 0.00 C+0 HETATM 35 O UNK 0 1.119 -1.743 0.785 0.00 0.00 O+0 HETATM 36 C UNK 0 2.220 -1.791 1.486 0.00 0.00 C+0 HETATM 37 C UNK 0 3.212 -2.670 0.684 0.00 0.00 C+0 HETATM 38 C UNK 0 4.308 -1.818 0.081 0.00 0.00 C+0 HETATM 39 O UNK 0 3.756 -0.876 -0.732 0.00 0.00 O+0 HETATM 40 C UNK 0 5.164 -1.198 1.206 0.00 0.00 C+0 HETATM 41 O UNK 0 5.665 0.019 0.843 0.00 0.00 O+0 HETATM 42 C UNK 0 7.079 0.075 0.917 0.00 0.00 C+0 HETATM 43 C UNK 0 7.672 -0.284 -0.439 0.00 0.00 C+0 HETATM 44 C UNK 0 9.165 0.114 -0.479 0.00 0.00 C+0 HETATM 45 O UNK 0 9.891 -0.911 0.187 0.00 0.00 O+0 HETATM 46 C UNK 0 10.387 -1.851 -0.716 0.00 0.00 C+0 HETATM 47 C UNK 0 11.889 -1.878 -0.829 0.00 0.00 C+0 HETATM 48 C UNK 0 12.525 -3.029 -0.054 0.00 0.00 C+0 HETATM 49 C UNK 0 11.776 -3.208 1.270 0.00 0.00 C+0 HETATM 50 O UNK 0 11.985 -2.115 2.102 0.00 0.00 O+0 HETATM 51 C UNK 0 10.307 -3.456 0.983 0.00 0.00 C+0 HETATM 52 C UNK 0 9.503 -2.829 2.100 0.00 0.00 C+0 HETATM 53 O UNK 0 9.941 -3.081 -0.278 0.00 0.00 O+0 HETATM 54 C UNK 0 9.435 1.428 0.088 0.00 0.00 C+0 HETATM 55 O UNK 0 10.294 2.226 -0.650 0.00 0.00 O+0 HETATM 56 C UNK 0 11.243 2.865 0.062 0.00 0.00 C+0 HETATM 57 C UNK 0 12.645 2.363 -0.257 0.00 0.00 C+0 HETATM 58 C UNK 0 12.886 2.581 -1.731 0.00 0.00 C+0 HETATM 59 O UNK 0 14.217 2.216 -1.979 0.00 0.00 O+0 HETATM 60 C UNK 0 12.695 4.045 -2.087 0.00 0.00 C+0 HETATM 61 O UNK 0 12.508 4.098 -3.483 0.00 0.00 O+0 HETATM 62 C UNK 0 11.459 4.630 -1.443 0.00 0.00 C+0 HETATM 63 C UNK 0 11.702 6.148 -1.436 0.00 0.00 C+0 HETATM 64 O UNK 0 11.264 4.248 -0.144 0.00 0.00 O+0 HETATM 65 C UNK 0 8.080 2.058 0.376 0.00 0.00 C+0 HETATM 66 C UNK 0 8.299 3.418 0.982 0.00 0.00 C+0 HETATM 67 O UNK 0 7.488 1.255 1.379 0.00 0.00 O+0 HETATM 68 C UNK 0 4.202 -1.045 2.353 0.00 0.00 C+0 HETATM 69 C UNK 0 4.604 -0.023 3.382 0.00 0.00 C+0 HETATM 70 O UNK 0 2.968 -0.659 1.792 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.332 -3.636 1.013 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.294 -4.151 2.040 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.762 -3.980 -0.314 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.630 -3.102 -1.108 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.767 -4.007 -1.584 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.115 -1.908 -0.347 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.483 -0.762 -1.362 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.202 -0.158 -1.887 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.224 -1.283 -2.483 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.454 -1.499 -3.673 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.495 -1.588 -2.567 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.237 -2.222 -3.719 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.752 -2.616 -4.812 0.00 0.00 O+0 HETATM 84 O UNK 0 -6.588 -2.254 -3.248 0.00 0.00 O+0 HETATM 85 C UNK 0 -6.625 -0.959 -2.541 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.363 0.022 -3.590 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.487 -1.365 -1.615 0.00 0.00 C+0 HETATM 88 O UNK 0 -5.838 -1.358 -0.403 0.00 0.00 O+0 HETATM 89 H UNK 0 -7.234 -1.961 -5.888 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.462 -1.274 -7.520 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.871 -1.074 -6.757 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.284 0.547 -6.470 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.627 1.038 -6.173 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.961 1.236 -4.221 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.344 -1.111 -4.861 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.663 -1.920 -2.586 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.994 -1.281 -0.973 0.00 0.00 H+0 HETATM 98 H UNK 0 -9.173 1.052 -2.297 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.309 3.857 -1.244 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.740 3.322 -2.145 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.185 3.041 -2.913 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.626 2.485 0.633 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.049 1.954 1.287 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.568 -1.029 1.124 0.00 0.00 H+0 HETATM 105 H UNK 0 -10.634 0.365 0.831 0.00 0.00 H+0 HETATM 106 H UNK 0 -12.063 -1.834 2.838 0.00 0.00 H+0 HETATM 107 H UNK 0 -12.212 -0.630 1.496 0.00 0.00 H+0 HETATM 108 H UNK 0 -12.695 -0.144 3.125 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.439 -1.767 4.194 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.338 0.459 4.854 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.333 1.877 3.023 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.987 2.638 6.043 0.00 0.00 H+0 HETATM 113 H UNK 0 -14.690 1.122 5.260 0.00 0.00 H+0 HETATM 114 H UNK 0 -14.269 2.517 4.262 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.832 2.573 2.715 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.668 3.653 4.276 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.882 2.967 5.350 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.194 2.227 5.224 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.484 2.947 0.767 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.773 0.153 1.842 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.229 1.195 2.014 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.790 1.738 2.485 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.392 2.473 -1.572 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.815 2.726 -2.935 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.290 2.811 -2.098 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.777 1.355 -3.162 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.632 -0.207 0.271 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.724 1.949 0.296 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.251 0.433 1.367 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.038 -1.519 1.710 0.00 0.00 H+0 HETATM 131 H UNK 0 0.003 -2.113 2.318 0.00 0.00 H+0 HETATM 132 H UNK 0 2.078 -2.293 2.458 0.00 0.00 H+0 HETATM 133 H UNK 0 2.620 -3.040 -0.214 0.00 0.00 H+0 HETATM 134 H UNK 0 3.526 -3.565 1.202 0.00 0.00 H+0 HETATM 135 H UNK 0 4.985 -2.535 -0.452 0.00 0.00 H+0 HETATM 136 H UNK 0 2.779 -0.900 -0.672 0.00 0.00 H+0 HETATM 137 H UNK 0 5.941 -1.941 1.483 0.00 0.00 H+0 HETATM 138 H UNK 0 7.373 -0.786 1.533 0.00 0.00 H+0 HETATM 139 H UNK 0 7.662 -1.357 -0.619 0.00 0.00 H+0 HETATM 140 H UNK 0 7.179 0.235 -1.246 0.00 0.00 H+0 HETATM 141 H UNK 0 9.454 0.023 -1.537 0.00 0.00 H+0 HETATM 142 H UNK 0 10.002 -1.630 -1.750 0.00 0.00 H+0 HETATM 143 H UNK 0 12.165 -2.019 -1.890 0.00 0.00 H+0 HETATM 144 H UNK 0 12.367 -0.929 -0.487 0.00 0.00 H+0 HETATM 145 H UNK 0 12.576 -3.972 -0.623 0.00 0.00 H+0 HETATM 146 H UNK 0 13.548 -2.709 0.204 0.00 0.00 H+0 HETATM 147 H UNK 0 12.181 -4.107 1.756 0.00 0.00 H+0 HETATM 148 H UNK 0 12.237 -1.333 1.556 0.00 0.00 H+0 HETATM 149 H UNK 0 10.084 -4.563 1.081 0.00 0.00 H+0 HETATM 150 H UNK 0 9.707 -3.315 3.077 0.00 0.00 H+0 HETATM 151 H UNK 0 9.727 -1.750 2.273 0.00 0.00 H+0 HETATM 152 H UNK 0 8.442 -2.911 1.795 0.00 0.00 H+0 HETATM 153 H UNK 0 9.909 1.401 1.126 0.00 0.00 H+0 HETATM 154 H UNK 0 11.158 2.720 1.178 0.00 0.00 H+0 HETATM 155 H UNK 0 12.831 1.345 0.033 0.00 0.00 H+0 HETATM 156 H UNK 0 13.357 3.046 0.330 0.00 0.00 H+0 HETATM 157 H UNK 0 12.168 1.965 -2.296 0.00 0.00 H+0 HETATM 158 H UNK 0 14.795 2.960 -1.610 0.00 0.00 H+0 HETATM 159 H UNK 0 13.606 4.588 -1.840 0.00 0.00 H+0 HETATM 160 H UNK 0 11.639 3.650 -3.728 0.00 0.00 H+0 HETATM 161 H UNK 0 10.550 4.474 -2.033 0.00 0.00 H+0 HETATM 162 H UNK 0 10.707 6.625 -1.454 0.00 0.00 H+0 HETATM 163 H UNK 0 12.167 6.388 -2.442 0.00 0.00 H+0 HETATM 164 H UNK 0 12.353 6.477 -0.620 0.00 0.00 H+0 HETATM 165 H UNK 0 7.426 2.145 -0.479 0.00 0.00 H+0 HETATM 166 H UNK 0 7.324 3.819 1.406 0.00 0.00 H+0 HETATM 167 H UNK 0 8.585 4.177 0.232 0.00 0.00 H+0 HETATM 168 H UNK 0 9.028 3.426 1.818 0.00 0.00 H+0 HETATM 169 H UNK 0 4.081 -2.020 2.902 0.00 0.00 H+0 HETATM 170 H UNK 0 5.731 -0.013 3.531 0.00 0.00 H+0 HETATM 171 H UNK 0 4.276 1.000 3.191 0.00 0.00 H+0 HETATM 172 H UNK 0 4.238 -0.362 4.386 0.00 0.00 H+0 HETATM 173 H UNK 0 0.647 -4.157 1.267 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.314 -4.256 1.603 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.932 -5.108 2.501 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.419 -3.470 2.926 0.00 0.00 H+0 HETATM 177 H UNK 0 0.184 -4.147 -0.954 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.186 -5.042 -0.332 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.144 -2.778 -2.085 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.938 -3.982 -2.664 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.691 -3.879 -0.986 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.530 -5.112 -1.438 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.146 -2.199 -0.040 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.393 -0.858 -1.539 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.092 -0.247 -2.999 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.026 0.869 -1.611 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.728 -1.044 -4.539 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.584 -0.357 -4.294 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.977 1.002 -3.257 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 92 93 CONECT 3 2 4 86 94 CONECT 4 3 5 95 CONECT 5 4 6 96 CONECT 6 5 7 85 97 CONECT 7 6 8 98 CONECT 8 7 9 10 CONECT 9 8 99 100 101 CONECT 10 8 11 25 102 CONECT 11 10 12 CONECT 12 11 13 24 103 CONECT 13 12 14 104 105 CONECT 14 13 15 16 17 CONECT 15 14 106 107 108 CONECT 16 14 109 CONECT 17 14 18 22 110 CONECT 18 17 19 111 CONECT 19 18 20 21 CONECT 20 19 112 113 114 CONECT 21 19 CONECT 22 17 23 24 115 CONECT 23 22 116 117 118 CONECT 24 22 12 CONECT 25 10 26 27 119 CONECT 26 25 120 121 122 CONECT 27 25 28 123 CONECT 28 27 29 30 CONECT 29 28 124 125 126 CONECT 30 28 31 77 127 CONECT 31 30 32 128 CONECT 32 31 33 129 CONECT 33 32 34 76 130 CONECT 34 33 35 71 131 CONECT 35 34 36 CONECT 36 35 37 70 132 CONECT 37 36 38 133 134 CONECT 38 37 39 40 135 CONECT 39 38 136 CONECT 40 38 41 68 137 CONECT 41 40 42 CONECT 42 41 43 67 138 CONECT 43 42 44 139 140 CONECT 44 43 45 54 141 CONECT 45 44 46 CONECT 46 45 47 53 142 CONECT 47 46 48 143 144 CONECT 48 47 49 145 146 CONECT 49 48 50 51 147 CONECT 50 49 148 CONECT 51 49 52 53 149 CONECT 52 51 150 151 152 CONECT 53 51 46 CONECT 54 44 55 65 153 CONECT 55 54 56 CONECT 56 55 57 64 154 CONECT 57 56 58 155 156 CONECT 58 57 59 60 157 CONECT 59 58 158 CONECT 60 58 61 62 159 CONECT 61 60 160 CONECT 62 60 63 64 161 CONECT 63 62 162 163 164 CONECT 64 62 56 CONECT 65 54 66 67 165 CONECT 66 65 166 167 168 CONECT 67 65 42 CONECT 68 40 69 70 169 CONECT 69 68 170 171 172 CONECT 70 68 36 CONECT 71 34 72 73 173 CONECT 72 71 174 175 176 CONECT 73 71 74 177 178 CONECT 74 73 75 76 179 CONECT 75 74 180 181 182 CONECT 76 74 77 33 183 CONECT 77 76 78 79 30 CONECT 78 77 184 185 186 CONECT 79 77 80 81 CONECT 80 79 187 CONECT 81 79 82 87 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 87 6 CONECT 86 85 3 188 189 CONECT 87 85 88 81 CONECT 88 87 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 2 CONECT 94 3 CONECT 95 4 CONECT 96 5 CONECT 97 6 CONECT 98 7 CONECT 99 9 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 15 CONECT 107 15 CONECT 108 15 CONECT 109 16 CONECT 110 17 CONECT 111 18 CONECT 112 20 CONECT 113 20 CONECT 114 20 CONECT 115 22 CONECT 116 23 CONECT 117 23 CONECT 118 23 CONECT 119 25 CONECT 120 26 CONECT 121 26 CONECT 122 26 CONECT 123 27 CONECT 124 29 CONECT 125 29 CONECT 126 29 CONECT 127 30 CONECT 128 31 CONECT 129 32 CONECT 130 33 CONECT 131 34 CONECT 132 36 CONECT 133 37 CONECT 134 37 CONECT 135 38 CONECT 136 39 CONECT 137 40 CONECT 138 42 CONECT 139 43 CONECT 140 43 CONECT 141 44 CONECT 142 46 CONECT 143 47 CONECT 144 47 CONECT 145 48 CONECT 146 48 CONECT 147 49 CONECT 148 50 CONECT 149 51 CONECT 150 52 CONECT 151 52 CONECT 152 52 CONECT 153 54 CONECT 154 56 CONECT 155 57 CONECT 156 57 CONECT 157 58 CONECT 158 59 CONECT 159 60 CONECT 160 61 CONECT 161 62 CONECT 162 63 CONECT 163 63 CONECT 164 63 CONECT 165 65 CONECT 166 66 CONECT 167 66 CONECT 168 66 CONECT 169 68 CONECT 170 69 CONECT 171 69 CONECT 172 69 CONECT 173 71 CONECT 174 72 CONECT 175 72 CONECT 176 72 CONECT 177 73 CONECT 178 73 CONECT 179 74 CONECT 180 75 CONECT 181 75 CONECT 182 75 CONECT 183 76 CONECT 184 78 CONECT 185 78 CONECT 186 78 CONECT 187 80 CONECT 188 86 CONECT 189 86 MASTER 0 0 0 0 0 0 0 0 189 0 396 0 END SMILES for NP0023413 (Saccharosacrin A)[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C([H])=C([H])[C@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C6([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C6([H])[H])C5([H])[H])[C@]([H])(O[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0023413 (Saccharosacrin A)InChI=1S/C67H101NO20/c1-15-41-16-17-42-24-34(6)57(87-53-29-65(13,77)61(39(11)82-53)68-40(12)69)32(4)22-30(2)44-19-18-43-55(66(44,14)62(74)54-63(75)67(42,28-41)88-64(54)76)31(3)23-33(5)58(43)84-51-26-47(72)59(37(9)80-51)85-52-27-48(83-49-21-20-45(70)35(7)78-49)60(38(10)81-52)86-50-25-46(71)56(73)36(8)79-50/h16-19,22,24,31-33,35-39,41-53,55-61,70-74,77H,15,20-21,23,25-29H2,1-14H3,(H,68,69)/b30-22-,34-24-,62-54-/t31-,32+,33+,35-,36+,37-,38+,39-,41+,42-,43+,44+,45-,46+,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61-,65-,66+,67+/m1/s1 3D Structure for NP0023413 (Saccharosacrin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H101NO20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1240.5320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1239.69169 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2R,3R,4R,6R)-6-{[(1S,3R,6R,7Z,11Z,13S,16S,17R,18S,20R,21S,22R,23Z)-17-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6S)-5-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2R,3R,4R,6R)-6-{[(1S,3R,6R,7Z,11Z,13S,16S,17R,18S,20R,21S,22R,23Z)-17-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6S)-5-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C1=C(C)/C(OC2CC(C)(O)C(N=C(C)O)C(C)O2)C(C)\C([H])=C(C)\C2C=CC3C(OC4CC(O)C(OC5CC(OC6CCC(O)C(C)O6)C(OC6CC(O)C(O)C(C)O6)C(C)O5)C(C)O4)C(C)CC(C)C3C2(C)C(O)=C2C(=O)OC3(CC(CC)C=CC13)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H101NO20/c1-15-41-16-17-42-24-34(6)57(87-53-29-65(13,77)61(39(11)82-53)68-40(12)69)32(4)22-30(2)44-19-18-43-55(66(44,14)62(74)54-63(75)67(42,28-41)88-64(54)76)31(3)23-33(5)58(43)84-51-26-47(72)59(37(9)80-51)85-52-27-48(83-49-21-20-45(70)35(7)78-49)60(38(10)81-52)86-50-25-46(71)56(73)36(8)79-50/h16-19,22,24,31-33,35-39,41-53,55-61,70-74,77H,15,20-21,23,25-29H2,1-14H3,(H,68,69)/b30-22+,34-24+,62-54? | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WBJMUCNBAGLXQP-FBZSZBRHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019458 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588515 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
