Showing NP-Card for Demethylolivomycin A (NP0021100)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:23:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Demethylolivomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Demethylolivomycin A is found in Streptomyces. Based on a literature review very few articles have been published on Demethylolivomycin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021100 (Demethylolivomycin A)
Mrv1652307042107573D
165172 0 0 0 0 999 V2000
3.2208 1.3068 4.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 2.1637 4.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 2.9418 3.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5994 4.2556 3.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 4.2338 4.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 5.5093 2.9009 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0142 6.0560 3.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 6.6291 3.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3797 7.1430 4.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 6.4440 3.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 3.0175 3.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1543 3.7206 1.7488 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2875 3.8387 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 4.5801 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 4.7293 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 5.4716 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 5.6727 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 6.3915 -2.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 6.8942 -3.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4014 6.3648 -4.9388 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0244 6.5555 -5.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1014 6.5303 -6.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 5.3661 -7.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4078 5.6766 -8.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6830 4.3656 -8.7455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1817 4.3310 -10.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 3.2045 -8.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2630 2.1552 -9.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 3.5679 -8.8577 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2184 3.8182 -10.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 4.6510 -8.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 7.7990 -5.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1712 7.4329 -4.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 7.8174 -4.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 7.4948 -4.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 8.4703 -6.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 8.7436 -4.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6181 9.8976 -5.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 8.2605 -3.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 5.0883 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 4.3614 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 3.8112 1.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 4.1674 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 3.4400 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 2.8383 2.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 3.2744 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 2.4644 3.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 2.2929 4.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4347 1.8816 3.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1901 0.9802 4.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -0.3345 3.8357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7924 -1.1180 3.5790 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4569 -2.6137 3.5836 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5389 -3.2991 3.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -4.0527 2.0086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7171 -5.4648 2.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9447 -6.0210 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8864 -7.3870 0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 -8.0308 0.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3001 -9.0519 -0.7278 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9861 -10.3780 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5555 -10.4220 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 -11.3521 -1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 -10.6574 1.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5867 -10.0980 2.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 -10.7708 3.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9849 -11.9646 3.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -10.0940 4.7448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3428 -10.9540 5.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -8.8291 4.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 -9.8269 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4635 -10.3262 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -8.5322 1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 -5.4777 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6225 -6.0883 -1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -3.9685 -0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3865 -3.6689 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -3.5323 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 -3.0064 4.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0837 -3.3671 5.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 -1.8406 5.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1801 -1.1770 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -0.9341 4.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 2.0004 4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 0.8037 5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 0.6454 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 2.4988 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 5.4724 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 5.3199 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 7.4934 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 8.1380 4.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 7.3506 4.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 6.5340 5.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 6.4989 4.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 3.7998 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 4.7115 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 3.1499 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 5.0122 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 5.8904 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 6.5772 -3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1394 6.9702 -5.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 5.3026 -4.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 5.6422 -5.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 4.7565 -6.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8063 6.1149 -9.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 6.3936 -8.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 4.2556 -8.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 3.4152 -10.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 2.8881 -7.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 1.6092 -9.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 2.7007 -8.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 3.1866 -10.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 3.5405 -10.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 4.8683 -10.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 8.3717 -6.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 7.4288 -5.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 6.5494 -3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 8.3528 -3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 9.2394 -3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 9.5877 -5.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 10.2412 -5.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 10.7143 -4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6950 5.2579 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2730 3.9428 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 2.7378 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 1.2780 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -0.2978 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.9229 4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -0.9051 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 -2.8014 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 -3.9500 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -6.0442 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -5.5739 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8331 -5.6365 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 -7.2534 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 -9.1895 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -8.6625 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -10.0971 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -11.4868 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 -9.8189 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 -11.8080 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -11.7264 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -9.8717 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -10.3427 6.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -11.3475 5.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 -11.8356 5.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 -9.0741 5.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -8.1348 5.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 -8.3729 3.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -9.8936 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9549 -11.1547 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 -10.7516 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2425 -9.5541 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -5.6626 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 -6.6673 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 -3.5035 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -3.9317 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2508 -4.2882 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 -2.5844 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -3.8491 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -4.2290 5.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -2.2900 6.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -1.5650 6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -0.0762 6.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -1.1872 7.6516 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
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
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29 30 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
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59 60 1 0 0 0 0
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61 62 1 0 0 0 0
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65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
64 71 1 0 0 0 0
71 72 1 0 0 0 0
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53 79 1 0 0 0 0
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81 82 1 0 0 0 0
81 83 1 0 0 0 0
49 11 1 0 0 0 0
83 51 1 0 0 0 0
46 13 1 0 0 0 0
78 55 1 0 0 0 0
43 15 1 0 0 0 0
73 59 1 0 0 0 0
39 19 1 0 0 0 0
31 23 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
3 87 1 6 0 0 0
6 88 1 6 0 0 0
7 89 1 0 0 0 0
8 90 1 6 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 1 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
14 98 1 0 0 0 0
16 99 1 0 0 0 0
19100 1 1 0 0 0
20101 1 0 0 0 0
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21103 1 1 0 0 0
23104 1 1 0 0 0
24105 1 0 0 0 0
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28110 1 0 0 0 0
29111 1 1 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
32115 1 6 0 0 0
35116 1 0 0 0 0
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51127 1 6 0 0 0
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57134 1 6 0 0 0
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64142 1 1 0 0 0
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69146 1 0 0 0 0
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72153 1 0 0 0 0
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75155 1 0 0 0 0
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79160 1 6 0 0 0
80161 1 0 0 0 0
81162 1 1 0 0 0
82163 1 0 0 0 0
82164 1 0 0 0 0
82165 1 0 0 0 0
M END
3D MOL for NP0021100 (Demethylolivomycin A)
RDKit 3D
165172 0 0 0 0 0 0 0 0999 V2000
3.2208 1.3068 4.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 2.1637 4.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 2.9418 3.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5994 4.2556 3.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 4.2338 4.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 5.5093 2.9009 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0142 6.0560 3.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 6.6291 3.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3797 7.1430 4.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 6.4440 3.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 3.0175 3.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1543 3.7206 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 3.8387 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 4.5801 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 4.7293 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 5.4716 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 5.6727 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 6.3915 -2.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 6.8942 -3.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4014 6.3648 -4.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 6.5555 -5.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1014 6.5303 -6.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 5.3661 -7.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4078 5.6766 -8.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 4.3656 -8.7455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1817 4.3310 -10.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 3.2045 -8.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2630 2.1552 -9.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 3.5679 -8.8577 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2184 3.8182 -10.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 4.6510 -8.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 7.7990 -5.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1712 7.4329 -4.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 7.8174 -4.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 7.4948 -4.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 8.4703 -6.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 8.7436 -4.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6181 9.8976 -5.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 8.2605 -3.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 5.0883 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 4.3614 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 3.8112 1.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 4.1674 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 3.4400 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 2.8383 2.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 3.2744 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 2.4644 3.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 2.2929 4.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4347 1.8816 3.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1901 0.9802 4.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -0.3345 3.8357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7924 -1.1180 3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 -2.6137 3.5836 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5389 -3.2991 3.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -4.0527 2.0086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7171 -5.4648 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -6.0210 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8864 -7.3870 0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 -8.0308 0.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3001 -9.0519 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 -10.3780 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5555 -10.4220 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 -11.3521 -1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 -10.6574 1.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5867 -10.0980 2.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 -10.7708 3.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9849 -11.9646 3.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -10.0940 4.7448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3428 -10.9540 5.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -8.8291 4.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 -9.8269 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4635 -10.3262 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -8.5322 1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 -5.4777 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6225 -6.0883 -1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -3.9685 -0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3865 -3.6689 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -3.5323 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 -3.0064 4.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0837 -3.3671 5.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 -1.8406 5.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1801 -1.1770 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -0.9341 4.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 2.0004 4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 0.8037 5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 0.6454 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 2.4988 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 5.4724 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 5.3199 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 7.4934 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 8.1380 4.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 7.3506 4.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 6.5340 5.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 6.4989 4.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 3.7998 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 4.7115 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 3.1499 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 5.0122 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 5.8904 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 6.5772 -3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1394 6.9702 -5.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 5.3026 -4.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 5.6422 -5.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 4.7565 -6.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8063 6.1149 -9.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 6.3936 -8.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 4.2556 -8.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 3.4152 -10.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 2.8881 -7.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 1.6092 -9.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 2.7007 -8.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 3.1866 -10.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 3.5405 -10.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 4.8683 -10.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 8.3717 -6.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 7.4288 -5.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 6.5494 -3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 8.3528 -3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 9.2394 -3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 9.5877 -5.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 10.2412 -5.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 10.7143 -4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6950 5.2579 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2730 3.9428 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 2.7378 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 1.2780 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -0.2978 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.9229 4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -0.9051 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 -2.8014 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 -3.9500 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -6.0442 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -5.5739 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8331 -5.6365 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 -7.2534 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 -9.1895 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -8.6625 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -10.0971 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -11.4868 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 -9.8189 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 -11.8080 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -11.7264 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -9.8717 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -10.3427 6.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -11.3475 5.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 -11.8356 5.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 -9.0741 5.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -8.1348 5.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 -8.3729 3.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -9.8936 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9549 -11.1547 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 -10.7516 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2425 -9.5541 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -5.6626 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 -6.6673 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 -3.5035 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -3.9317 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2508 -4.2882 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 -2.5844 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -3.8491 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -4.2290 5.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -2.2900 6.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -1.5650 6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -0.0762 6.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -1.1872 7.6516 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
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
3 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
21 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 1 0
37 39 1 0
17 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 6
61 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
68 70 1 0
64 71 1 0
71 72 1 0
71 73 1 0
57 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
53 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
81 83 1 0
49 11 1 0
83 51 1 0
46 13 1 0
78 55 1 0
43 15 1 0
73 59 1 0
39 19 1 0
31 23 1 0
1 84 1 0
1 85 1 0
1 86 1 0
3 87 1 6
6 88 1 6
7 89 1 0
8 90 1 6
9 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
11 95 1 1
12 96 1 0
12 97 1 0
14 98 1 0
16 99 1 0
19100 1 1
20101 1 0
20102 1 0
21103 1 1
23104 1 1
24105 1 0
24106 1 0
25107 1 1
26108 1 0
27109 1 1
28110 1 0
29111 1 1
30112 1 0
30113 1 0
30114 1 0
32115 1 6
35116 1 0
35117 1 0
35118 1 0
37119 1 1
38120 1 0
38121 1 0
38122 1 0
40123 1 0
42124 1 0
45125 1 0
49126 1 6
51127 1 6
52128 1 0
52129 1 0
53130 1 6
55131 1 6
56132 1 0
56133 1 0
57134 1 6
59135 1 6
60136 1 0
60137 1 0
62138 1 0
62139 1 0
62140 1 0
63141 1 0
64142 1 1
68143 1 6
69144 1 0
69145 1 0
69146 1 0
70147 1 0
70148 1 0
70149 1 0
71150 1 6
72151 1 0
72152 1 0
72153 1 0
74154 1 1
75155 1 0
76156 1 1
77157 1 0
77158 1 0
77159 1 0
79160 1 6
80161 1 0
81162 1 1
82163 1 0
82164 1 0
82165 1 0
M END
3D SDF for NP0021100 (Demethylolivomycin A)
Mrv1652307042107573D
165172 0 0 0 0 999 V2000
3.2208 1.3068 4.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 2.1637 4.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 2.9418 3.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5994 4.2556 3.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 4.2338 4.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 5.5093 2.9009 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0142 6.0560 3.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 6.6291 3.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3797 7.1430 4.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 6.4440 3.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 3.0175 3.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1543 3.7206 1.7488 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2875 3.8387 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 4.5801 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 4.7293 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 5.4716 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 5.6727 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 6.3915 -2.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 6.8942 -3.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4014 6.3648 -4.9388 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0244 6.5555 -5.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1014 6.5303 -6.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 5.3661 -7.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4078 5.6766 -8.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6830 4.3656 -8.7455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1817 4.3310 -10.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 3.2045 -8.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2630 2.1552 -9.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 3.5679 -8.8577 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2184 3.8182 -10.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 4.6510 -8.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 7.7990 -5.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1712 7.4329 -4.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 7.8174 -4.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 7.4948 -4.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 8.4703 -6.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 8.7436 -4.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6181 9.8976 -5.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 8.2605 -3.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 5.0883 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 4.3614 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 3.8112 1.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 4.1674 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 3.4400 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 2.8383 2.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 3.2744 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 2.4644 3.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 2.2929 4.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4347 1.8816 3.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1901 0.9802 4.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -0.3345 3.8357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7924 -1.1180 3.5790 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4569 -2.6137 3.5836 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5389 -3.2991 3.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -4.0527 2.0086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7171 -5.4648 2.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9447 -6.0210 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8864 -7.3870 0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 -8.0308 0.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3001 -9.0519 -0.7278 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9861 -10.3780 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5555 -10.4220 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 -11.3521 -1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 -10.6574 1.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5867 -10.0980 2.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 -10.7708 3.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9849 -11.9646 3.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -10.0940 4.7448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3428 -10.9540 5.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -8.8291 4.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 -9.8269 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4635 -10.3262 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -8.5322 1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 -5.4777 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6225 -6.0883 -1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -3.9685 -0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3865 -3.6689 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -3.5323 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 -3.0064 4.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0837 -3.3671 5.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 -1.8406 5.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1801 -1.1770 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -0.9341 4.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 2.0004 4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 0.8037 5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 0.6454 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 2.4988 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 5.4724 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 5.3199 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 7.4934 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 8.1380 4.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 7.3506 4.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 6.5340 5.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 6.4989 4.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 3.7998 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 4.7115 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 3.1499 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 5.0122 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 5.8904 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 6.5772 -3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1394 6.9702 -5.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 5.3026 -4.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 5.6422 -5.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 4.7565 -6.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8063 6.1149 -9.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 6.3936 -8.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 4.2556 -8.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 3.4152 -10.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 2.8881 -7.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 1.6092 -9.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 2.7007 -8.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 3.1866 -10.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 3.5405 -10.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 4.8683 -10.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 8.3717 -6.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 7.4288 -5.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 6.5494 -3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 8.3528 -3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 9.2394 -3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 9.5877 -5.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 10.2412 -5.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 10.7143 -4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6950 5.2579 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2730 3.9428 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 2.7378 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 1.2780 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -0.2978 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.9229 4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -0.9051 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 -2.8014 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 -3.9500 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -6.0442 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -5.5739 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8331 -5.6365 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 -7.2534 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 -9.1895 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -8.6625 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -10.0971 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -11.4868 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 -9.8189 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 -11.8080 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -11.7264 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -9.8717 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -10.3427 6.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -11.3475 5.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 -11.8356 5.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 -9.0741 5.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -8.1348 5.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 -8.3729 3.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -9.8936 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9549 -11.1547 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 -10.7516 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2425 -9.5541 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -5.6626 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 -6.6673 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 -3.5035 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -3.9317 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2508 -4.2882 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 -2.5844 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -3.8491 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -4.2290 5.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -2.2900 6.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -1.5650 6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -0.0762 6.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -1.1872 7.6516 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
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
21 32 1 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
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
17 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 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
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 6 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
64 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
57 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
76 78 1 0 0 0 0
53 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
49 11 1 0 0 0 0
83 51 1 0 0 0 0
46 13 1 0 0 0 0
78 55 1 0 0 0 0
43 15 1 0 0 0 0
73 59 1 0 0 0 0
39 19 1 0 0 0 0
31 23 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
3 87 1 6 0 0 0
6 88 1 6 0 0 0
7 89 1 0 0 0 0
8 90 1 6 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 1 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
14 98 1 0 0 0 0
16 99 1 0 0 0 0
19100 1 1 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 1 0 0 0
23104 1 1 0 0 0
24105 1 0 0 0 0
24106 1 0 0 0 0
25107 1 1 0 0 0
26108 1 0 0 0 0
27109 1 1 0 0 0
28110 1 0 0 0 0
29111 1 1 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
32115 1 6 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
37119 1 1 0 0 0
38120 1 0 0 0 0
38121 1 0 0 0 0
38122 1 0 0 0 0
40123 1 0 0 0 0
42124 1 0 0 0 0
45125 1 0 0 0 0
49126 1 6 0 0 0
51127 1 6 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
53130 1 6 0 0 0
55131 1 6 0 0 0
56132 1 0 0 0 0
56133 1 0 0 0 0
57134 1 6 0 0 0
59135 1 6 0 0 0
60136 1 0 0 0 0
60137 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
62140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 1 0 0 0
68143 1 6 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
71150 1 6 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
74154 1 1 0 0 0
75155 1 0 0 0 0
76156 1 1 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
77159 1 0 0 0 0
79160 1 6 0 0 0
80161 1 0 0 0 0
81162 1 1 0 0 0
82163 1 0 0 0 0
82164 1 0 0 0 0
82165 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021100
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C6([H])[H])C5([H])[H])C4([H])[H])[C@]([H])(C([H])([H])C3=C([H])C2=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C3([H])[H])C2([H])[H])=C1[H])[C@]([H])(OC([H])([H])[H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H82O26/c1-21(2)56(69)83-55-27(8)76-42(20-57(55,10)70)80-36-17-40(73-24(5)48(36)65)79-35-18-41(74-25(6)47(35)64)82-54-32(53(71-11)51(68)45(62)22(3)58)14-30-12-29-13-31(15-33(60)43(29)49(66)44(30)50(54)67)78-39-19-37(52(26(7)75-39)77-28(9)59)81-38-16-34(61)46(63)23(4)72-38/h12-13,15,21-27,32,34-42,45-48,52-55,58,60-66,70H,14,16-20H2,1-11H3/t22-,23-,24-,25+,26+,27-,32+,34-,35+,36+,37+,38+,39-,40+,41-,42+,45+,46+,47-,48+,52+,53-,54+,55+,57+/m0/s1
> <INCHI_KEY>
ZIUTZULQAIKKKE-WLXBRZQUSA-N
> <FORMULA>
C57H82O26
> <MOLECULAR_WEIGHT>
1183.257
> <EXACT_MASS>
1182.50943276
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
123.79630262636495
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,6R)-6-{[(2S,3R,4R,6R)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R)-6-{[(2S,4R,5R,6R)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate
> <ALOGPS_LOGP>
1.51
> <JCHEM_LOGP>
3.6852424393333325
> <ALOGPS_LOGS>
-3.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.909033515959683
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.721021585208685
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2525594080810514
> <JCHEM_POLAR_SURFACE_AREA>
370.34000000000003
> <JCHEM_REFRACTIVITY>
279.4723000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.69e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,6R)-6-{[(2S,3R,4R,6R)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R)-6-{[(2S,4R,5R,6R)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021100 (Demethylolivomycin A)
RDKit 3D
165172 0 0 0 0 0 0 0 0999 V2000
3.2208 1.3068 4.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 2.1637 4.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 2.9418 3.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5994 4.2556 3.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 4.2338 4.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 5.5093 2.9009 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0142 6.0560 3.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 6.6291 3.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3797 7.1430 4.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 6.4440 3.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 3.0175 3.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1543 3.7206 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 3.8387 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 4.5801 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 4.7293 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 5.4716 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 5.6727 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 6.3915 -2.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 6.8942 -3.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4014 6.3648 -4.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 6.5555 -5.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1014 6.5303 -6.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 5.3661 -7.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4078 5.6766 -8.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 4.3656 -8.7455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1817 4.3310 -10.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 3.2045 -8.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2630 2.1552 -9.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 3.5679 -8.8577 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2184 3.8182 -10.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 4.6510 -8.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 7.7990 -5.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1712 7.4329 -4.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 7.8174 -4.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 7.4948 -4.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 8.4703 -6.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 8.7436 -4.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6181 9.8976 -5.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 8.2605 -3.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 5.0883 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 4.3614 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 3.8112 1.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 4.1674 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 3.4400 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 2.8383 2.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 3.2744 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 2.4644 3.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 2.2929 4.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4347 1.8816 3.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1901 0.9802 4.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -0.3345 3.8357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7924 -1.1180 3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 -2.6137 3.5836 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5389 -3.2991 3.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -4.0527 2.0086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7171 -5.4648 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -6.0210 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8864 -7.3870 0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 -8.0308 0.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3001 -9.0519 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 -10.3780 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5555 -10.4220 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 -11.3521 -1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 -10.6574 1.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5867 -10.0980 2.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 -10.7708 3.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9849 -11.9646 3.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -10.0940 4.7448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3428 -10.9540 5.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -8.8291 4.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 -9.8269 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4635 -10.3262 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -8.5322 1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 -5.4777 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6225 -6.0883 -1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -3.9685 -0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3865 -3.6689 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -3.5323 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 -3.0064 4.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0837 -3.3671 5.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 -1.8406 5.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1801 -1.1770 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -0.9341 4.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 2.0004 4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 0.8037 5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 0.6454 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 2.4988 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 5.4724 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 5.3199 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 7.4934 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 8.1380 4.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 7.3506 4.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 6.5340 5.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 6.4989 4.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 3.7998 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 4.7115 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 3.1499 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 5.0122 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 5.8904 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 6.5772 -3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1394 6.9702 -5.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 5.3026 -4.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 5.6422 -5.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 4.7565 -6.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8063 6.1149 -9.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 6.3936 -8.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 4.2556 -8.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 3.4152 -10.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 2.8881 -7.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 1.6092 -9.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 2.7007 -8.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 3.1866 -10.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 3.5405 -10.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 4.8683 -10.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 8.3717 -6.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 7.4288 -5.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 6.5494 -3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 8.3528 -3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 9.2394 -3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 9.5877 -5.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 10.2412 -5.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 10.7143 -4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6950 5.2579 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2730 3.9428 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 2.7378 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 1.2780 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -0.2978 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.9229 4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -0.9051 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 -2.8014 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 -3.9500 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -6.0442 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -5.5739 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8331 -5.6365 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 -7.2534 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 -9.1895 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -8.6625 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -10.0971 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -11.4868 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 -9.8189 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 -11.8080 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -11.7264 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -9.8717 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -10.3427 6.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -11.3475 5.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 -11.8356 5.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 -9.0741 5.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -8.1348 5.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 -8.3729 3.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -9.8936 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9549 -11.1547 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 -10.7516 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2425 -9.5541 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -5.6626 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 -6.6673 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 -3.5035 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -3.9317 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2508 -4.2882 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 -2.5844 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -3.8491 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -4.2290 5.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -2.2900 6.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -1.5650 6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -0.0762 6.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -1.1872 7.6516 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
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
3 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
21 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 1 0
37 39 1 0
17 40 2 0
40 41 1 0
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41 43 2 0
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47 49 1 0
49 50 1 0
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58 59 1 0
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60 61 1 0
61 62 1 0
61 63 1 6
61 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
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68 70 1 0
64 71 1 0
71 72 1 0
71 73 1 0
57 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
53 79 1 0
79 80 1 0
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81 82 1 0
81 83 1 0
49 11 1 0
83 51 1 0
46 13 1 0
78 55 1 0
43 15 1 0
73 59 1 0
39 19 1 0
31 23 1 0
1 84 1 0
1 85 1 0
1 86 1 0
3 87 1 6
6 88 1 6
7 89 1 0
8 90 1 6
9 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
11 95 1 1
12 96 1 0
12 97 1 0
14 98 1 0
16 99 1 0
19100 1 1
20101 1 0
20102 1 0
21103 1 1
23104 1 1
24105 1 0
24106 1 0
25107 1 1
26108 1 0
27109 1 1
28110 1 0
29111 1 1
30112 1 0
30113 1 0
30114 1 0
32115 1 6
35116 1 0
35117 1 0
35118 1 0
37119 1 1
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38121 1 0
38122 1 0
40123 1 0
42124 1 0
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51127 1 6
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55131 1 6
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71150 1 6
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77157 1 0
77158 1 0
77159 1 0
79160 1 6
80161 1 0
81162 1 1
82163 1 0
82164 1 0
82165 1 0
M END
PDB for NP0021100 (Demethylolivomycin 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 3.221 1.307 4.247 0.00 0.00 C+0 HETATM 2 O UNK 0 2.148 2.164 4.489 0.00 0.00 O+0 HETATM 3 C UNK 0 1.900 2.942 3.300 0.00 0.00 C+0 HETATM 4 C UNK 0 2.599 4.256 3.602 0.00 0.00 C+0 HETATM 5 O UNK 0 3.269 4.234 4.683 0.00 0.00 O+0 HETATM 6 C UNK 0 2.657 5.509 2.901 0.00 0.00 C+0 HETATM 7 O UNK 0 4.014 6.056 3.079 0.00 0.00 O+0 HETATM 8 C UNK 0 1.790 6.629 3.455 0.00 0.00 C+0 HETATM 9 C UNK 0 2.380 7.143 4.767 0.00 0.00 C+0 HETATM 10 O UNK 0 0.455 6.444 3.502 0.00 0.00 O+0 HETATM 11 C UNK 0 0.465 3.018 3.046 0.00 0.00 C+0 HETATM 12 C UNK 0 0.154 3.721 1.749 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.288 3.839 1.442 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.697 4.580 0.324 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.027 4.729 0.037 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.395 5.472 -1.101 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.692 5.673 -1.482 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.068 6.391 -2.603 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.166 6.894 -3.518 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.401 6.365 -4.939 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.024 6.556 -5.599 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.101 6.530 -6.980 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.518 5.366 -7.497 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.408 5.677 -8.457 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.683 4.366 -8.745 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.182 4.331 -10.044 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.632 3.204 -8.484 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.263 2.155 -9.309 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.057 3.568 -8.858 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.218 3.818 -10.329 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.516 4.651 -8.145 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.353 7.799 -5.132 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.171 7.433 -4.415 0.00 0.00 O+0 HETATM 34 C UNK 0 0.053 7.817 -4.933 0.00 0.00 C+0 HETATM 35 C UNK 0 1.327 7.495 -4.270 0.00 0.00 C+0 HETATM 36 O UNK 0 0.106 8.470 -6.013 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.117 8.744 -4.286 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.618 9.898 -5.178 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.221 8.261 -3.632 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.672 5.088 -0.658 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.321 4.361 0.456 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.310 3.811 1.231 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.006 4.167 0.822 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.615 3.440 1.918 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.481 2.838 2.768 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.239 3.274 2.227 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.851 2.464 3.372 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.614 2.293 4.305 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.435 1.882 3.270 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.190 0.980 4.242 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.456 -0.335 3.836 0.00 0.00 C+0 HETATM 52 C UNK 0 0.792 -1.118 3.579 0.00 0.00 C+0 HETATM 53 C UNK 0 0.457 -2.614 3.584 0.00 0.00 C+0 HETATM 54 O UNK 0 1.539 -3.299 3.141 0.00 0.00 O+0 HETATM 55 C UNK 0 1.278 -4.053 2.009 0.00 0.00 C+0 HETATM 56 C UNK 0 1.717 -5.465 2.166 0.00 0.00 C+0 HETATM 57 C UNK 0 1.945 -6.021 0.775 0.00 0.00 C+0 HETATM 58 O UNK 0 1.886 -7.387 0.862 0.00 0.00 O+0 HETATM 59 C UNK 0 2.907 -8.031 0.170 0.00 0.00 C+0 HETATM 60 C UNK 0 2.300 -9.052 -0.728 0.00 0.00 C+0 HETATM 61 C UNK 0 1.986 -10.378 -0.053 0.00 0.00 C+0 HETATM 62 C UNK 0 0.556 -10.422 0.421 0.00 0.00 C+0 HETATM 63 O UNK 0 2.206 -11.352 -1.050 0.00 0.00 O+0 HETATM 64 C UNK 0 2.986 -10.657 1.036 0.00 0.00 C+0 HETATM 65 O UNK 0 2.587 -10.098 2.269 0.00 0.00 O+0 HETATM 66 C UNK 0 2.595 -10.771 3.484 0.00 0.00 C+0 HETATM 67 O UNK 0 2.985 -11.965 3.474 0.00 0.00 O+0 HETATM 68 C UNK 0 2.157 -10.094 4.745 0.00 0.00 C+0 HETATM 69 C UNK 0 2.343 -10.954 5.948 0.00 0.00 C+0 HETATM 70 C UNK 0 2.977 -8.829 4.872 0.00 0.00 C+0 HETATM 71 C UNK 0 4.229 -9.827 0.630 0.00 0.00 C+0 HETATM 72 C UNK 0 5.463 -10.326 1.297 0.00 0.00 C+0 HETATM 73 O UNK 0 3.914 -8.532 1.015 0.00 0.00 O+0 HETATM 74 C UNK 0 0.749 -5.478 -0.042 0.00 0.00 C+0 HETATM 75 O UNK 0 0.623 -6.088 -1.252 0.00 0.00 O+0 HETATM 76 C UNK 0 0.926 -3.969 -0.167 0.00 0.00 C+0 HETATM 77 C UNK 0 1.387 -3.669 -1.557 0.00 0.00 C+0 HETATM 78 O UNK 0 1.829 -3.532 0.829 0.00 0.00 O+0 HETATM 79 C UNK 0 0.033 -3.006 4.974 0.00 0.00 C+0 HETATM 80 O UNK 0 1.084 -3.367 5.793 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.727 -1.841 5.604 0.00 0.00 C+0 HETATM 82 C UNK 0 0.180 -1.177 6.611 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.242 -0.934 4.755 0.00 0.00 O+0 HETATM 84 H UNK 0 4.091 2.000 4.030 0.00 0.00 H+0 HETATM 85 H UNK 0 3.463 0.804 5.199 0.00 0.00 H+0 HETATM 86 H UNK 0 3.029 0.645 3.400 0.00 0.00 H+0 HETATM 87 H UNK 0 2.564 2.499 2.534 0.00 0.00 H+0 HETATM 88 H UNK 0 2.589 5.472 1.829 0.00 0.00 H+0 HETATM 89 H UNK 0 4.633 5.320 2.908 0.00 0.00 H+0 HETATM 90 H UNK 0 1.970 7.493 2.734 0.00 0.00 H+0 HETATM 91 H UNK 0 1.872 8.138 4.939 0.00 0.00 H+0 HETATM 92 H UNK 0 3.447 7.351 4.656 0.00 0.00 H+0 HETATM 93 H UNK 0 2.115 6.534 5.628 0.00 0.00 H+0 HETATM 94 H UNK 0 0.135 6.499 4.447 0.00 0.00 H+0 HETATM 95 H UNK 0 0.078 3.800 3.853 0.00 0.00 H+0 HETATM 96 H UNK 0 0.572 4.712 1.674 0.00 0.00 H+0 HETATM 97 H UNK 0 0.622 3.150 0.878 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.916 5.012 -0.283 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.571 5.890 -1.669 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.126 6.577 -3.268 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.139 6.970 -5.482 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.615 5.303 -4.884 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.440 5.642 -5.252 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.163 4.757 -6.636 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.806 6.115 -9.375 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.676 6.394 -8.014 0.00 0.00 H+0 HETATM 107 H UNK 0 0.158 4.256 -8.044 0.00 0.00 H+0 HETATM 108 H UNK 0 0.155 3.415 -10.198 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.604 2.888 -7.433 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.041 1.609 -9.610 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.703 2.701 -8.577 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.021 3.187 -10.765 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.273 3.541 -10.854 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.430 4.868 -10.595 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.035 8.372 -6.060 0.00 0.00 H+0 HETATM 116 H UNK 0 2.152 7.429 -5.023 0.00 0.00 H+0 HETATM 117 H UNK 0 1.234 6.549 -3.705 0.00 0.00 H+0 HETATM 118 H UNK 0 1.560 8.353 -3.585 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.415 9.239 -3.546 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.541 9.588 -5.686 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.810 10.241 -5.832 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.869 10.714 -4.442 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.695 5.258 -0.979 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.273 3.943 0.978 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.435 2.738 2.877 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.546 1.278 2.307 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.943 -0.298 2.801 0.00 0.00 H+0 HETATM 128 H UNK 0 1.506 -0.923 4.392 0.00 0.00 H+0 HETATM 129 H UNK 0 1.226 -0.905 2.588 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.400 -2.801 2.873 0.00 0.00 H+0 HETATM 131 H UNK 0 0.163 -3.950 1.837 0.00 0.00 H+0 HETATM 132 H UNK 0 0.895 -6.044 2.675 0.00 0.00 H+0 HETATM 133 H UNK 0 2.665 -5.574 2.729 0.00 0.00 H+0 HETATM 134 H UNK 0 2.833 -5.636 0.257 0.00 0.00 H+0 HETATM 135 H UNK 0 3.449 -7.253 -0.425 0.00 0.00 H+0 HETATM 136 H UNK 0 2.861 -9.190 -1.678 0.00 0.00 H+0 HETATM 137 H UNK 0 1.300 -8.662 -1.049 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.076 -10.097 -0.426 0.00 0.00 H+0 HETATM 139 H UNK 0 0.304 -11.487 0.617 0.00 0.00 H+0 HETATM 140 H UNK 0 0.453 -9.819 1.336 0.00 0.00 H+0 HETATM 141 H UNK 0 3.071 -11.808 -0.939 0.00 0.00 H+0 HETATM 142 H UNK 0 3.283 -11.726 1.118 0.00 0.00 H+0 HETATM 143 H UNK 0 1.076 -9.872 4.646 0.00 0.00 H+0 HETATM 144 H UNK 0 2.079 -10.343 6.838 0.00 0.00 H+0 HETATM 145 H UNK 0 3.390 -11.348 5.985 0.00 0.00 H+0 HETATM 146 H UNK 0 1.670 -11.836 5.945 0.00 0.00 H+0 HETATM 147 H UNK 0 3.975 -9.074 5.243 0.00 0.00 H+0 HETATM 148 H UNK 0 2.429 -8.135 5.558 0.00 0.00 H+0 HETATM 149 H UNK 0 2.997 -8.373 3.843 0.00 0.00 H+0 HETATM 150 H UNK 0 4.334 -9.894 -0.451 0.00 0.00 H+0 HETATM 151 H UNK 0 5.955 -11.155 0.709 0.00 0.00 H+0 HETATM 152 H UNK 0 5.298 -10.752 2.315 0.00 0.00 H+0 HETATM 153 H UNK 0 6.242 -9.554 1.407 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.141 -5.663 0.578 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.171 -6.667 -1.355 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.048 -3.503 0.050 0.00 0.00 H+0 HETATM 157 H UNK 0 0.556 -3.932 -2.276 0.00 0.00 H+0 HETATM 158 H UNK 0 2.251 -4.288 -1.879 0.00 0.00 H+0 HETATM 159 H UNK 0 1.593 -2.584 -1.725 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.672 -3.849 4.906 0.00 0.00 H+0 HETATM 161 H UNK 0 1.497 -4.229 5.583 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.568 -2.290 6.228 0.00 0.00 H+0 HETATM 163 H UNK 0 1.214 -1.565 6.624 0.00 0.00 H+0 HETATM 164 H UNK 0 0.265 -0.076 6.386 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.239 -1.187 7.652 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 CONECT 3 2 4 11 87 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 88 CONECT 7 6 89 CONECT 8 6 9 10 90 CONECT 9 8 91 92 93 CONECT 10 8 94 CONECT 11 3 12 49 95 CONECT 12 11 13 96 97 CONECT 13 12 14 46 CONECT 14 13 15 98 CONECT 15 14 16 43 CONECT 16 15 17 99 CONECT 17 16 18 40 CONECT 18 17 19 CONECT 19 18 20 39 100 CONECT 20 19 21 101 102 CONECT 21 20 22 32 103 CONECT 22 21 23 CONECT 23 22 24 31 104 CONECT 24 23 25 105 106 CONECT 25 24 26 27 107 CONECT 26 25 108 CONECT 27 25 28 29 109 CONECT 28 27 110 CONECT 29 27 30 31 111 CONECT 30 29 112 113 114 CONECT 31 29 23 CONECT 32 21 33 37 115 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 116 117 118 CONECT 36 34 CONECT 37 32 38 39 119 CONECT 38 37 120 121 122 CONECT 39 37 19 CONECT 40 17 41 123 CONECT 41 40 42 43 CONECT 42 41 124 CONECT 43 41 44 15 CONECT 44 43 45 46 CONECT 45 44 125 CONECT 46 44 47 13 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 11 126 CONECT 50 49 51 CONECT 51 50 52 83 127 CONECT 52 51 53 128 129 CONECT 53 52 54 79 130 CONECT 54 53 55 CONECT 55 54 56 78 131 CONECT 56 55 57 132 133 CONECT 57 56 58 74 134 CONECT 58 57 59 CONECT 59 58 60 73 135 CONECT 60 59 61 136 137 CONECT 61 60 62 63 64 CONECT 62 61 138 139 140 CONECT 63 61 141 CONECT 64 61 65 71 142 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 143 CONECT 69 68 144 145 146 CONECT 70 68 147 148 149 CONECT 71 64 72 73 150 CONECT 72 71 151 152 153 CONECT 73 71 59 CONECT 74 57 75 76 154 CONECT 75 74 155 CONECT 76 74 77 78 156 CONECT 77 76 157 158 159 CONECT 78 76 55 CONECT 79 53 80 81 160 CONECT 80 79 161 CONECT 81 79 82 83 162 CONECT 82 81 163 164 165 CONECT 83 81 51 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 3 CONECT 88 6 CONECT 89 7 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 11 CONECT 96 12 CONECT 97 12 CONECT 98 14 CONECT 99 16 CONECT 100 19 CONECT 101 20 CONECT 102 20 CONECT 103 21 CONECT 104 23 CONECT 105 24 CONECT 106 24 CONECT 107 25 CONECT 108 26 CONECT 109 27 CONECT 110 28 CONECT 111 29 CONECT 112 30 CONECT 113 30 CONECT 114 30 CONECT 115 32 CONECT 116 35 CONECT 117 35 CONECT 118 35 CONECT 119 37 CONECT 120 38 CONECT 121 38 CONECT 122 38 CONECT 123 40 CONECT 124 42 CONECT 125 45 CONECT 126 49 CONECT 127 51 CONECT 128 52 CONECT 129 52 CONECT 130 53 CONECT 131 55 CONECT 132 56 CONECT 133 56 CONECT 134 57 CONECT 135 59 CONECT 136 60 CONECT 137 60 CONECT 138 62 CONECT 139 62 CONECT 140 62 CONECT 141 63 CONECT 142 64 CONECT 143 68 CONECT 144 69 CONECT 145 69 CONECT 146 69 CONECT 147 70 CONECT 148 70 CONECT 149 70 CONECT 150 71 CONECT 151 72 CONECT 152 72 CONECT 153 72 CONECT 154 74 CONECT 155 75 CONECT 156 76 CONECT 157 77 CONECT 158 77 CONECT 159 77 CONECT 160 79 CONECT 161 80 CONECT 162 81 CONECT 163 82 CONECT 164 82 CONECT 165 82 MASTER 0 0 0 0 0 0 0 0 165 0 344 0 END SMILES for NP0021100 (Demethylolivomycin A)[H]OC1=C2C(O[H])=C3C(=O)[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C6([H])[H])C5([H])[H])C4([H])[H])[C@]([H])(C([H])([H])C3=C([H])C2=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C3([H])[H])C2([H])[H])=C1[H])[C@]([H])(OC([H])([H])[H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[H] INCHI for NP0021100 (Demethylolivomycin A)InChI=1S/C57H82O26/c1-21(2)56(69)83-55-27(8)76-42(20-57(55,10)70)80-36-17-40(73-24(5)48(36)65)79-35-18-41(74-25(6)47(35)64)82-54-32(53(71-11)51(68)45(62)22(3)58)14-30-12-29-13-31(15-33(60)43(29)49(66)44(30)50(54)67)78-39-19-37(52(26(7)75-39)77-28(9)59)81-38-16-34(61)46(63)23(4)72-38/h12-13,15,21-27,32,34-42,45-48,52-55,58,60-66,70H,14,16-20H2,1-11H3/t22-,23-,24-,25+,26+,27-,32+,34-,35+,36+,37+,38+,39-,40+,41-,42+,45+,46+,47-,48+,52+,53-,54+,55+,57+/m0/s1 3D Structure for NP0021100 (Demethylolivomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H82O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1183.2570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1182.50943 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,6R)-6-{[(2S,3R,4R,6R)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R)-6-{[(2S,4R,5R,6R)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,6R)-6-{[(2S,3R,4R,6R)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R)-6-{[(2S,4R,5R,6R)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]([C@H]1CC2=C(C(=O)[C@@H]1O[C@H]1C[C@@H](O[C@@H]3C[C@@H](O[C@@H]4C[C@@](C)(O)[C@H](OC(=O)C(C)C)[C@H](C)O4)[C@H](O)[C@H](C)O3)[C@@H](O)[C@@H](C)O1)C(O)=C1C(O)=CC(O[C@H]3C[C@@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](OC(C)=O)[C@@H](C)O3)=CC1=C2)C(=O)[C@H](O)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H82O26/c1-21(2)56(69)83-55-27(8)76-42(20-57(55,10)70)80-36-17-40(73-24(5)48(36)65)79-35-18-41(74-25(6)47(35)64)82-54-32(53(71-11)51(68)45(62)22(3)58)14-30-12-29-13-31(15-33(60)43(29)49(66)44(30)50(54)67)78-39-19-37(52(26(7)75-39)77-28(9)59)81-38-16-34(61)46(63)23(4)72-38/h12-13,15,21-27,32,34-42,45-48,52-55,58,60-66,70H,14,16-20H2,1-11H3/t22-,23-,24-,25+,26+,27-,32+,34-,35+,36+,37+,38+,39-,40+,41-,42+,45+,46+,47-,48+,52+,53-,54+,55+,57+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZIUTZULQAIKKKE-WLXBRZQUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021358 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017880 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443257 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589292 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
