Showing NP-Card for Neaumycin (NP0010648)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:05:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neaumycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neaumycin is found in Streptomyces. Neaumycin was first documented in 2012 (PMID: 22332843). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010648 (Neaumycin)
Mrv1652307012121333D
156159 0 0 0 0 999 V2000
9.3239 -1.8119 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1195 -0.5778 -2.4266 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2811 0.4054 -1.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7766 -0.2539 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0004 -0.6570 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0094 0.7377 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5190 0.1523 1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5679 0.5808 0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7493 1.8144 1.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5262 2.9431 1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2764 3.9277 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 1.5698 2.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7467 1.2396 3.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 0.3993 1.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0670 0.2797 3.2112 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9410 -0.6597 2.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1626 0.1790 1.7897 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9659 0.2306 0.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8241 -1.0742 -0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5595 -1.7706 -0.1146 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6511 -1.2359 -0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 -0.1563 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 0.7019 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 0.2395 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -0.5224 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 -0.6372 -4.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -1.1942 -2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -2.4316 -2.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 -0.6817 -1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 -0.2243 -0.6189 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8517 1.2392 -0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0955 2.0384 -0.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5112 2.2049 -1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6751 3.4447 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8846 4.3392 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 3.2486 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 3.7511 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 4.8445 1.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3850 5.7301 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 7.0105 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 4.3301 0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0594 4.3239 1.0396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7884 5.5566 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 3.9946 -0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3900 4.9740 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 4.1165 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 3.5328 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 2.1910 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 2.0652 -2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 1.1949 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 -0.8479 -0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1785 -0.9192 -1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4362 -0.4463 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 -2.2659 0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8509 -3.1370 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6025 -4.4359 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 -5.1213 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 -4.6731 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 -4.2678 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 -5.1194 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -6.3022 1.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7071 -6.9925 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 -5.9156 1.2196 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0343 -7.0528 1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 -5.3921 -0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4588 -3.9820 -0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3833 -3.9740 -1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 -3.1152 -0.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0202 -3.7161 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 0.3643 0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9280 -2.4050 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3744 -1.5356 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0842 -2.4206 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9757 -0.9072 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4901 -0.0948 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3971 0.6954 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9011 1.2582 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1388 -1.1193 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7703 -0.6093 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2857 -1.7114 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8511 0.0515 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4583 1.7394 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.1858 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0972 1.9866 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 4.2937 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 3.4122 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0487 4.7177 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 2.4422 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 0.1560 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 1.5046 4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 1.8458 3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -0.5011 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 1.2556 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -0.0970 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -1.5274 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -0.9449 3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 1.1892 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -0.3105 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -1.7817 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 -0.9053 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -2.1535 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 1.2461 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 -0.8614 -5.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0046 -1.4174 -4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 0.3549 -4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 -0.6150 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 1.6326 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 1.5258 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8443 1.6162 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 2.5012 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 3.7501 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 5.0989 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8067 3.7205 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9933 4.8959 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 2.6481 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 3.3947 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 5.4396 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 7.6401 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 6.9926 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 7.4573 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 3.2993 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 4.9965 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 3.5493 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 5.5307 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 2.9946 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 5.9665 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 4.5429 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 5.1690 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 4.6820 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 4.0564 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7186 -0.3429 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0126 -0.9300 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5976 0.6250 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0102 -0.7686 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2857 -2.5759 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -1.9594 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7910 -2.7175 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1862 -5.0298 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8555 -6.0428 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -4.6136 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 -3.2013 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 -4.9638 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 -7.0222 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -7.9311 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 -6.4380 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 -7.3184 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -5.1796 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -7.6828 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 -5.5674 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 -6.0983 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -3.5040 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -3.8172 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 -2.7655 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -3.0732 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -3.9196 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 -4.6386 -1.4800 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 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 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 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 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
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
30 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
18 70 1 1 0 0 0
8 6 1 0 0 0 0
70 14 1 0 0 0 0
50 18 1 0 0 0 0
68 20 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
3 76 1 0 0 0 0
3 77 1 0 0 0 0
4 78 1 6 0 0 0
5 79 1 0 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 1 0 0 0
8 83 1 6 0 0 0
9 84 1 6 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
12 88 1 1 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
14 92 1 6 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
20101 1 1 0 0 0
24102 1 0 0 0 0
26103 1 0 0 0 0
26104 1 0 0 0 0
26105 1 0 0 0 0
30106 1 1 0 0 0
31107 1 0 0 0 0
31108 1 0 0 0 0
32109 1 1 0 0 0
33110 1 0 0 0 0
34111 1 6 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
38117 1 1 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
40120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
42123 1 1 0 0 0
43124 1 0 0 0 0
44125 1 6 0 0 0
45126 1 0 0 0 0
45127 1 0 0 0 0
45128 1 0 0 0 0
46129 1 0 0 0 0
47130 1 0 0 0 0
51131 1 1 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
53134 1 0 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
57139 1 0 0 0 0
58140 1 0 0 0 0
59141 1 0 0 0 0
60142 1 0 0 0 0
61143 1 1 0 0 0
62144 1 0 0 0 0
62145 1 0 0 0 0
62146 1 0 0 0 0
63147 1 1 0 0 0
64148 1 0 0 0 0
65149 1 0 0 0 0
65150 1 0 0 0 0
66151 1 1 0 0 0
67152 1 0 0 0 0
68153 1 6 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
M END
3D MOL for NP0010648 (Neaumycin)
RDKit 3D
156159 0 0 0 0 0 0 0 0999 V2000
9.3239 -1.8119 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1195 -0.5778 -2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2811 0.4054 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7766 -0.2539 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0004 -0.6570 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0094 0.7377 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5190 0.1523 1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5679 0.5808 0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7493 1.8144 1.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5262 2.9431 1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2764 3.9277 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 1.5698 2.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7467 1.2396 3.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 0.3993 1.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0670 0.2797 3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -0.6597 2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 0.1790 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9659 0.2306 0.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8241 -1.0742 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -1.7706 -0.1146 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6511 -1.2359 -0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 -0.1563 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 0.7019 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 0.2395 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -0.5224 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 -0.6372 -4.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -1.1942 -2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -2.4316 -2.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 -0.6817 -1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 -0.2243 -0.6189 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8517 1.2392 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 2.0384 -0.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5112 2.2049 -1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6751 3.4447 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8846 4.3392 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 3.2486 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 3.7511 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 4.8445 1.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3850 5.7301 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 7.0105 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 4.3301 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 4.3239 1.0396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7884 5.5566 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 3.9946 -0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3900 4.9740 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 4.1165 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 3.5328 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 2.1910 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 2.0652 -2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 1.1949 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 -0.8479 -0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1785 -0.9192 -1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4362 -0.4463 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 -2.2659 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8509 -3.1370 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6025 -4.4359 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 -5.1213 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 -4.6731 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 -4.2678 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 -5.1194 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -6.3022 1.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7071 -6.9925 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 -5.9156 1.2196 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0343 -7.0528 1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 -5.3921 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 -3.9820 -0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3833 -3.9740 -1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 -3.1152 -0.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0202 -3.7161 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 0.3643 0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9280 -2.4050 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3744 -1.5356 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0842 -2.4206 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9757 -0.9072 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4901 -0.0948 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3971 0.6954 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9011 1.2582 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1388 -1.1193 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7703 -0.6093 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2857 -1.7114 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8511 0.0515 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4583 1.7394 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.1858 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0972 1.9866 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 4.2937 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 3.4122 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0487 4.7177 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 2.4422 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 0.1560 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 1.5046 4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 1.8458 3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -0.5011 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 1.2556 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -0.0970 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -1.5274 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -0.9449 3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 1.1892 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -0.3105 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -1.7817 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 -0.9053 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -2.1535 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 1.2461 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 -0.8614 -5.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0046 -1.4174 -4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 0.3549 -4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 -0.6150 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 1.6326 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 1.5258 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8443 1.6162 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 2.5012 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 3.7501 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 5.0989 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8067 3.7205 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9933 4.8959 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 2.6481 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 3.3947 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 5.4396 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 7.6401 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 6.9926 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 7.4573 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 3.2993 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 4.9965 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 3.5493 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 5.5307 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 2.9946 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 5.9665 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 4.5429 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 5.1690 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 4.6820 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 4.0564 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7186 -0.3429 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0126 -0.9300 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5976 0.6250 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0102 -0.7686 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2857 -2.5759 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -1.9594 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7910 -2.7175 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1862 -5.0298 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8555 -6.0428 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -4.6136 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 -3.2013 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 -4.9638 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 -7.0222 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -7.9311 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 -6.4380 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 -7.3184 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -5.1796 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -7.6828 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 -5.5674 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 -6.0983 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -3.5040 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -3.8172 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 -2.7655 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -3.0732 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -3.9196 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 -4.6386 -1.4800 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 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 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 2 0
22 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
48 50 1 0
30 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
18 70 1 1
8 6 1 0
70 14 1 0
50 18 1 0
68 20 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 6
5 79 1 0
5 80 1 0
5 81 1 0
6 82 1 1
8 83 1 6
9 84 1 6
11 85 1 0
11 86 1 0
11 87 1 0
12 88 1 1
13 89 1 0
13 90 1 0
13 91 1 0
14 92 1 6
15 93 1 0
15 94 1 0
16 95 1 0
16 96 1 0
17 97 1 0
17 98 1 0
19 99 1 0
19100 1 0
20101 1 1
24102 1 0
26103 1 0
26104 1 0
26105 1 0
30106 1 1
31107 1 0
31108 1 0
32109 1 1
33110 1 0
34111 1 6
35112 1 0
35113 1 0
35114 1 0
36115 1 0
37116 1 0
38117 1 1
40118 1 0
40119 1 0
40120 1 0
41121 1 0
41122 1 0
42123 1 1
43124 1 0
44125 1 6
45126 1 0
45127 1 0
45128 1 0
46129 1 0
47130 1 0
51131 1 1
53132 1 0
53133 1 0
53134 1 0
54135 1 0
54136 1 0
55137 1 0
56138 1 0
57139 1 0
58140 1 0
59141 1 0
60142 1 0
61143 1 1
62144 1 0
62145 1 0
62146 1 0
63147 1 1
64148 1 0
65149 1 0
65150 1 0
66151 1 1
67152 1 0
68153 1 6
69154 1 0
69155 1 0
69156 1 0
M END
3D SDF for NP0010648 (Neaumycin)
Mrv1652307012121333D
156159 0 0 0 0 999 V2000
9.3239 -1.8119 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1195 -0.5778 -2.4266 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2811 0.4054 -1.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7766 -0.2539 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0004 -0.6570 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0094 0.7377 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5190 0.1523 1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5679 0.5808 0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7493 1.8144 1.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5262 2.9431 1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2764 3.9277 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 1.5698 2.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7467 1.2396 3.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 0.3993 1.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0670 0.2797 3.2112 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9410 -0.6597 2.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1626 0.1790 1.7897 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9659 0.2306 0.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8241 -1.0742 -0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5595 -1.7706 -0.1146 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6511 -1.2359 -0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 -0.1563 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 0.7019 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 0.2395 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -0.5224 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 -0.6372 -4.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -1.1942 -2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -2.4316 -2.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 -0.6817 -1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 -0.2243 -0.6189 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8517 1.2392 -0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0955 2.0384 -0.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5112 2.2049 -1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6751 3.4447 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8846 4.3392 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 3.2486 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 3.7511 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 4.8445 1.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3850 5.7301 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 7.0105 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 4.3301 0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0594 4.3239 1.0396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7884 5.5566 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 3.9946 -0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3900 4.9740 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 4.1165 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 3.5328 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 2.1910 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 2.0652 -2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 1.1949 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 -0.8479 -0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1785 -0.9192 -1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4362 -0.4463 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 -2.2659 0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8509 -3.1370 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6025 -4.4359 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 -5.1213 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 -4.6731 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 -4.2678 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 -5.1194 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -6.3022 1.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7071 -6.9925 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 -5.9156 1.2196 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0343 -7.0528 1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 -5.3921 -0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4588 -3.9820 -0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3833 -3.9740 -1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 -3.1152 -0.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0202 -3.7161 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 0.3643 0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9280 -2.4050 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3744 -1.5356 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0842 -2.4206 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9757 -0.9072 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4901 -0.0948 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3971 0.6954 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9011 1.2582 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1388 -1.1193 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7703 -0.6093 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2857 -1.7114 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8511 0.0515 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4583 1.7394 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.1858 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0972 1.9866 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 4.2937 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 3.4122 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0487 4.7177 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 2.4422 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 0.1560 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 1.5046 4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 1.8458 3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -0.5011 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 1.2556 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -0.0970 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -1.5274 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -0.9449 3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 1.1892 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -0.3105 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -1.7817 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 -0.9053 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -2.1535 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 1.2461 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 -0.8614 -5.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0046 -1.4174 -4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 0.3549 -4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 -0.6150 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 1.6326 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 1.5258 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8443 1.6162 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 2.5012 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 3.7501 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 5.0989 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8067 3.7205 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9933 4.8959 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 2.6481 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 3.3947 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 5.4396 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 7.6401 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 6.9926 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 7.4573 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 3.2993 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 4.9965 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 3.5493 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 5.5307 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 2.9946 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 5.9665 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 4.5429 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 5.1690 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 4.6820 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 4.0564 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7186 -0.3429 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0126 -0.9300 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5976 0.6250 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0102 -0.7686 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2857 -2.5759 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -1.9594 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7910 -2.7175 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1862 -5.0298 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8555 -6.0428 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -4.6136 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 -3.2013 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 -4.9638 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 -7.0222 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -7.9311 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 -6.4380 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 -7.3184 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -5.1796 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -7.6828 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 -5.5674 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 -6.0983 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -3.5040 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -3.8172 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 -2.7655 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -3.0732 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -3.9196 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 -4.6386 -1.4800 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 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 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 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 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
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
30 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
18 70 1 1 0 0 0
8 6 1 0 0 0 0
70 14 1 0 0 0 0
50 18 1 0 0 0 0
68 20 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
3 76 1 0 0 0 0
3 77 1 0 0 0 0
4 78 1 6 0 0 0
5 79 1 0 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 1 0 0 0
8 83 1 6 0 0 0
9 84 1 6 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
12 88 1 1 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
14 92 1 6 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
20101 1 1 0 0 0
24102 1 0 0 0 0
26103 1 0 0 0 0
26104 1 0 0 0 0
26105 1 0 0 0 0
30106 1 1 0 0 0
31107 1 0 0 0 0
31108 1 0 0 0 0
32109 1 1 0 0 0
33110 1 0 0 0 0
34111 1 6 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
38117 1 1 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
40120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
42123 1 1 0 0 0
43124 1 0 0 0 0
44125 1 6 0 0 0
45126 1 0 0 0 0
45127 1 0 0 0 0
45128 1 0 0 0 0
46129 1 0 0 0 0
47130 1 0 0 0 0
51131 1 1 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
53134 1 0 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
57139 1 0 0 0 0
58140 1 0 0 0 0
59141 1 0 0 0 0
60142 1 0 0 0 0
61143 1 1 0 0 0
62144 1 0 0 0 0
62145 1 0 0 0 0
62146 1 0 0 0 0
63147 1 1 0 0 0
64148 1 0 0 0 0
65149 1 0 0 0 0
65150 1 0 0 0 0
66151 1 1 0 0 0
67152 1 0 0 0 0
68153 1 6 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010648
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])OC(=O)C(=C([H])C(=O)O[C@]([H])(C([H])([H])[C@@]3(O[C@]([H])(C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])O[C@@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])OC(=O)\C([H])=C([H])/[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H86O15/c1-12-19-36(5)51-53(68-51)52(65-11)39(8)45-22-18-27-55(69-45)32-48-38(7)44(59)30-42(57)33(2)20-16-14-13-15-17-21-46(64-10)47(67-54(62)37(6)28-50(61)66-48)31-43(58)34(3)23-25-40(63-9)29-41(56)35(4)24-26-49(60)70-55/h13-17,20,23-26,28,33-36,38-48,51-53,56-59H,12,18-19,21-22,27,29-32H2,1-11H3/b14-13-,17-15-,20-16-,25-23-,26-24-,37-28-/t33-,34+,35+,36-,38+,39-,40+,41+,42+,43+,44+,45-,46+,47+,48-,51+,52-,53-,55+/m1/s1
> <INCHI_KEY>
CEKJIOUTQQEDIK-XPAWBUGHSA-N
> <FORMULA>
C55H86O15
> <MOLECULAR_WEIGHT>
987.278
> <EXACT_MASS>
986.596672069
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
109.48883143038483
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,6Z,6'R,8S,9S,11R,12Z,14S,15S,17S,18S,20Z,22Z,24Z,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[(1R,2R)-1-methoxy-1-[(2R,3S)-3-[(2R)-pentan-2-yl]oxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethyl-4,31,36-trioxaspiro[bicyclo[15.13.6]hexatriacontane-3,2'-oxane]-6,12,20,22,24,33-hexaene-5,32,35-trione
> <ALOGPS_LOGP>
5.14
> <JCHEM_LOGP>
8.059516084666669
> <ALOGPS_LOGS>
-5.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.648276760533765
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.206763587772695
> <JCHEM_PKA_STRONGEST_BASIC>
-2.877437725029881
> <JCHEM_POLAR_SURFACE_AREA>
209.26999999999995
> <JCHEM_REFRACTIVITY>
271.6364
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.00e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6Z,6'R,8S,9S,11R,12Z,14S,15S,17S,18S,20Z,22Z,24Z,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[(1R,2R)-1-methoxy-1-[(2R,3S)-3-[(2R)-pentan-2-yl]oxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethyl-4,31,36-trioxaspiro[bicyclo[15.13.6]hexatriacontane-3,2'-oxane]-6,12,20,22,24,33-hexaene-5,32,35-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010648 (Neaumycin)
RDKit 3D
156159 0 0 0 0 0 0 0 0999 V2000
9.3239 -1.8119 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1195 -0.5778 -2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2811 0.4054 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7766 -0.2539 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0004 -0.6570 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0094 0.7377 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5190 0.1523 1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5679 0.5808 0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7493 1.8144 1.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5262 2.9431 1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2764 3.9277 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 1.5698 2.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7467 1.2396 3.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 0.3993 1.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0670 0.2797 3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -0.6597 2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 0.1790 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9659 0.2306 0.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8241 -1.0742 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -1.7706 -0.1146 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6511 -1.2359 -0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 -0.1563 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 0.7019 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 0.2395 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -0.5224 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 -0.6372 -4.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -1.1942 -2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -2.4316 -2.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 -0.6817 -1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 -0.2243 -0.6189 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8517 1.2392 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 2.0384 -0.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5112 2.2049 -1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6751 3.4447 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8846 4.3392 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 3.2486 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 3.7511 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 4.8445 1.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3850 5.7301 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 7.0105 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 4.3301 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 4.3239 1.0396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7884 5.5566 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 3.9946 -0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3900 4.9740 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 4.1165 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 3.5328 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 2.1910 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 2.0652 -2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 1.1949 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 -0.8479 -0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1785 -0.9192 -1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4362 -0.4463 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 -2.2659 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8509 -3.1370 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6025 -4.4359 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 -5.1213 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 -4.6731 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 -4.2678 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 -5.1194 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -6.3022 1.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7071 -6.9925 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 -5.9156 1.2196 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0343 -7.0528 1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 -5.3921 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 -3.9820 -0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3833 -3.9740 -1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 -3.1152 -0.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0202 -3.7161 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 0.3643 0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9280 -2.4050 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3744 -1.5356 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0842 -2.4206 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9757 -0.9072 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4901 -0.0948 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3971 0.6954 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9011 1.2582 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1388 -1.1193 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7703 -0.6093 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2857 -1.7114 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8511 0.0515 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4583 1.7394 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.1858 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0972 1.9866 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 4.2937 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 3.4122 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0487 4.7177 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 2.4422 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 0.1560 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 1.5046 4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 1.8458 3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -0.5011 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 1.2556 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -0.0970 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -1.5274 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -0.9449 3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 1.1892 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -0.3105 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -1.7817 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 -0.9053 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -2.1535 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 1.2461 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 -0.8614 -5.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0046 -1.4174 -4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 0.3549 -4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 -0.6150 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 1.6326 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 1.5258 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8443 1.6162 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 2.5012 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 3.7501 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 5.0989 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8067 3.7205 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9933 4.8959 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 2.6481 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 3.3947 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 5.4396 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 7.6401 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 6.9926 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 7.4573 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 3.2993 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 4.9965 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 3.5493 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 5.5307 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 2.9946 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 5.9665 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 4.5429 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 5.1690 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 4.6820 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 4.0564 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7186 -0.3429 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0126 -0.9300 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5976 0.6250 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0102 -0.7686 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2857 -2.5759 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -1.9594 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7910 -2.7175 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1862 -5.0298 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8555 -6.0428 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -4.6136 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 -3.2013 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 -4.9638 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 -7.0222 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -7.9311 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 -6.4380 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 -7.3184 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -5.1796 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -7.6828 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 -5.5674 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 -6.0983 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -3.5040 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -3.8172 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 -2.7655 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -3.0732 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -3.9196 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 -4.6386 -1.4800 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 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 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 2 0
22 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
48 50 1 0
30 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
18 70 1 1
8 6 1 0
70 14 1 0
50 18 1 0
68 20 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 6
5 79 1 0
5 80 1 0
5 81 1 0
6 82 1 1
8 83 1 6
9 84 1 6
11 85 1 0
11 86 1 0
11 87 1 0
12 88 1 1
13 89 1 0
13 90 1 0
13 91 1 0
14 92 1 6
15 93 1 0
15 94 1 0
16 95 1 0
16 96 1 0
17 97 1 0
17 98 1 0
19 99 1 0
19100 1 0
20101 1 1
24102 1 0
26103 1 0
26104 1 0
26105 1 0
30106 1 1
31107 1 0
31108 1 0
32109 1 1
33110 1 0
34111 1 6
35112 1 0
35113 1 0
35114 1 0
36115 1 0
37116 1 0
38117 1 1
40118 1 0
40119 1 0
40120 1 0
41121 1 0
41122 1 0
42123 1 1
43124 1 0
44125 1 6
45126 1 0
45127 1 0
45128 1 0
46129 1 0
47130 1 0
51131 1 1
53132 1 0
53133 1 0
53134 1 0
54135 1 0
54136 1 0
55137 1 0
56138 1 0
57139 1 0
58140 1 0
59141 1 0
60142 1 0
61143 1 1
62144 1 0
62145 1 0
62146 1 0
63147 1 1
64148 1 0
65149 1 0
65150 1 0
66151 1 1
67152 1 0
68153 1 6
69154 1 0
69155 1 0
69156 1 0
M END
PDB for NP0010648 (Neaumycin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 9.324 -1.812 -2.797 0.00 0.00 C+0 HETATM 2 C UNK 0 10.120 -0.578 -2.427 0.00 0.00 C+0 HETATM 3 C UNK 0 9.281 0.405 -1.675 0.00 0.00 C+0 HETATM 4 C UNK 0 8.777 -0.254 -0.401 0.00 0.00 C+0 HETATM 5 C UNK 0 10.000 -0.657 0.406 0.00 0.00 C+0 HETATM 6 C UNK 0 8.009 0.738 0.430 0.00 0.00 C+0 HETATM 7 O UNK 0 7.519 0.152 1.637 0.00 0.00 O+0 HETATM 8 C UNK 0 6.568 0.581 0.717 0.00 0.00 C+0 HETATM 9 C UNK 0 5.749 1.814 1.013 0.00 0.00 C+0 HETATM 10 O UNK 0 6.526 2.943 1.175 0.00 0.00 O+0 HETATM 11 C UNK 0 6.276 3.928 0.232 0.00 0.00 C+0 HETATM 12 C UNK 0 4.841 1.570 2.204 0.00 0.00 C+0 HETATM 13 C UNK 0 5.747 1.240 3.374 0.00 0.00 C+0 HETATM 14 C UNK 0 3.892 0.399 1.949 0.00 0.00 C+0 HETATM 15 C UNK 0 3.067 0.280 3.211 0.00 0.00 C+0 HETATM 16 C UNK 0 1.941 -0.660 2.821 0.00 0.00 C+0 HETATM 17 C UNK 0 1.163 0.179 1.790 0.00 0.00 C+0 HETATM 18 C UNK 0 1.966 0.231 0.542 0.00 0.00 C+0 HETATM 19 C UNK 0 1.824 -1.074 -0.272 0.00 0.00 C+0 HETATM 20 C UNK 0 0.560 -1.771 -0.115 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.651 -1.236 -0.349 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.318 -0.156 -0.742 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.720 0.702 0.160 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.690 0.240 -2.107 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.370 -0.522 -2.955 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.797 -0.637 -4.343 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.598 -1.194 -2.562 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.662 -2.432 -2.922 0.00 0.00 O+0 HETATM 29 O UNK 0 -4.654 -0.682 -1.884 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.928 -0.224 -0.619 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.852 1.239 -0.429 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.096 2.038 -0.466 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.511 2.205 -1.788 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.675 3.445 0.036 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.885 4.339 -0.009 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.308 3.249 1.446 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.236 3.751 2.005 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.517 4.845 1.322 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.385 5.730 0.680 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.318 7.011 1.198 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.452 4.330 0.385 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.059 4.324 1.040 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.788 5.557 1.599 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.106 3.995 -0.049 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.390 4.974 -1.202 0.00 0.00 C+0 HETATM 46 C UNK 0 1.317 4.117 0.245 0.00 0.00 C+0 HETATM 47 C UNK 0 2.192 3.533 -0.552 0.00 0.00 C+0 HETATM 48 C UNK 0 1.941 2.191 -1.073 0.00 0.00 C+0 HETATM 49 O UNK 0 2.291 2.065 -2.333 0.00 0.00 O+0 HETATM 50 O UNK 0 1.408 1.195 -0.333 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.285 -0.848 -0.221 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.178 -0.919 -1.231 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.436 -0.446 -1.068 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.821 -2.266 0.219 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.851 -3.137 0.729 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.603 -4.436 0.770 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.595 -5.121 -0.058 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.357 -4.673 -0.217 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.503 -4.268 0.852 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.998 -5.119 1.720 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.192 -6.302 1.304 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.707 -6.992 0.096 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.734 -5.916 1.220 0.00 0.00 C+0 HETATM 64 O UNK 0 0.034 -7.053 1.564 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.218 -5.392 -0.063 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.459 -3.982 -0.407 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.383 -3.974 -1.482 0.00 0.00 O+0 HETATM 68 C UNK 0 0.658 -3.115 -0.872 0.00 0.00 C+0 HETATM 69 C UNK 0 2.020 -3.716 -0.825 0.00 0.00 C+0 HETATM 70 O UNK 0 3.278 0.364 0.793 0.00 0.00 O+0 HETATM 71 H UNK 0 9.928 -2.405 -3.502 0.00 0.00 H+0 HETATM 72 H UNK 0 8.374 -1.536 -3.312 0.00 0.00 H+0 HETATM 73 H UNK 0 9.084 -2.421 -1.904 0.00 0.00 H+0 HETATM 74 H UNK 0 10.976 -0.907 -1.798 0.00 0.00 H+0 HETATM 75 H UNK 0 10.490 -0.095 -3.344 0.00 0.00 H+0 HETATM 76 H UNK 0 8.397 0.695 -2.259 0.00 0.00 H+0 HETATM 77 H UNK 0 9.901 1.258 -1.369 0.00 0.00 H+0 HETATM 78 H UNK 0 8.139 -1.119 -0.611 0.00 0.00 H+0 HETATM 79 H UNK 0 9.770 -0.609 1.499 0.00 0.00 H+0 HETATM 80 H UNK 0 10.286 -1.711 0.209 0.00 0.00 H+0 HETATM 81 H UNK 0 10.851 0.052 0.241 0.00 0.00 H+0 HETATM 82 H UNK 0 8.458 1.739 0.592 0.00 0.00 H+0 HETATM 83 H UNK 0 6.030 -0.186 0.126 0.00 0.00 H+0 HETATM 84 H UNK 0 5.097 1.987 0.135 0.00 0.00 H+0 HETATM 85 H UNK 0 5.242 4.294 0.246 0.00 0.00 H+0 HETATM 86 H UNK 0 6.391 3.412 -0.770 0.00 0.00 H+0 HETATM 87 H UNK 0 7.049 4.718 0.225 0.00 0.00 H+0 HETATM 88 H UNK 0 4.196 2.442 2.415 0.00 0.00 H+0 HETATM 89 H UNK 0 5.929 0.156 3.376 0.00 0.00 H+0 HETATM 90 H UNK 0 5.295 1.505 4.343 0.00 0.00 H+0 HETATM 91 H UNK 0 6.664 1.846 3.259 0.00 0.00 H+0 HETATM 92 H UNK 0 4.587 -0.501 1.999 0.00 0.00 H+0 HETATM 93 H UNK 0 2.582 1.256 3.436 0.00 0.00 H+0 HETATM 94 H UNK 0 3.627 -0.097 4.071 0.00 0.00 H+0 HETATM 95 H UNK 0 2.433 -1.527 2.333 0.00 0.00 H+0 HETATM 96 H UNK 0 1.309 -0.945 3.672 0.00 0.00 H+0 HETATM 97 H UNK 0 1.012 1.189 2.190 0.00 0.00 H+0 HETATM 98 H UNK 0 0.183 -0.311 1.734 0.00 0.00 H+0 HETATM 99 H UNK 0 2.636 -1.782 0.089 0.00 0.00 H+0 HETATM 100 H UNK 0 2.061 -0.905 -1.342 0.00 0.00 H+0 HETATM 101 H UNK 0 0.527 -2.154 0.964 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.383 1.246 -2.459 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.523 -0.861 -5.115 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.005 -1.417 -4.402 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.358 0.355 -4.598 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.169 -0.615 0.143 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.191 1.633 -1.262 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.310 1.526 0.513 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.844 1.616 0.203 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.752 2.501 -2.319 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.870 3.750 -0.628 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.835 5.099 -0.790 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.807 3.720 -0.079 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.993 4.896 0.968 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.971 2.648 2.059 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.839 3.395 2.969 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.995 5.440 2.099 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.036 7.640 0.632 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.688 6.993 2.240 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.306 7.457 1.112 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.614 3.299 0.045 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.455 4.997 -0.501 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.025 3.549 1.831 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.715 5.531 2.593 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.388 2.995 -0.454 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.690 5.966 -0.809 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.082 4.543 -1.936 0.00 0.00 H+0 HETATM 128 H UNK 0 0.562 5.169 -1.779 0.00 0.00 H+0 HETATM 129 H UNK 0 1.649 4.682 1.097 0.00 0.00 H+0 HETATM 130 H UNK 0 3.132 4.056 -0.834 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.719 -0.343 0.655 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.013 -0.930 -0.249 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.598 0.625 -1.017 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.010 -0.769 -1.998 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.286 -2.576 -0.669 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.194 -1.959 1.098 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.791 -2.717 1.065 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.186 -5.030 1.458 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.856 -6.043 -0.576 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.069 -4.614 -1.296 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.194 -3.201 0.975 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.148 -4.964 2.778 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.261 -7.022 2.142 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.106 -7.931 -0.024 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.578 -6.438 -0.852 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.735 -7.318 0.280 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.538 -5.180 2.027 0.00 0.00 H+0 HETATM 148 H UNK 0 0.103 -7.683 0.829 0.00 0.00 H+0 HETATM 149 H UNK 0 0.900 -5.567 -0.036 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.559 -6.098 -0.876 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.866 -3.504 0.508 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.937 -3.817 -2.345 0.00 0.00 H+0 HETATM 153 H UNK 0 0.546 -2.765 -1.949 0.00 0.00 H+0 HETATM 154 H UNK 0 2.712 -3.073 -1.450 0.00 0.00 H+0 HETATM 155 H UNK 0 2.418 -3.920 0.166 0.00 0.00 H+0 HETATM 156 H UNK 0 1.954 -4.639 -1.480 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 74 75 CONECT 3 2 4 76 77 CONECT 4 3 5 6 78 CONECT 5 4 79 80 81 CONECT 6 4 7 8 82 CONECT 7 6 8 CONECT 8 7 9 6 83 CONECT 9 8 10 12 84 CONECT 10 9 11 CONECT 11 10 85 86 87 CONECT 12 9 13 14 88 CONECT 13 12 89 90 91 CONECT 14 12 15 70 92 CONECT 15 14 16 93 94 CONECT 16 15 17 95 96 CONECT 17 16 18 97 98 CONECT 18 17 19 70 50 CONECT 19 18 20 99 100 CONECT 20 19 21 68 101 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 102 CONECT 25 24 26 27 CONECT 26 25 103 104 105 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 51 106 CONECT 31 30 32 107 108 CONECT 32 31 33 34 109 CONECT 33 32 110 CONECT 34 32 35 36 111 CONECT 35 34 112 113 114 CONECT 36 34 37 115 CONECT 37 36 38 116 CONECT 38 37 39 41 117 CONECT 39 38 40 CONECT 40 39 118 119 120 CONECT 41 38 42 121 122 CONECT 42 41 43 44 123 CONECT 43 42 124 CONECT 44 42 45 46 125 CONECT 45 44 126 127 128 CONECT 46 44 47 129 CONECT 47 46 48 130 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 18 CONECT 51 30 52 54 131 CONECT 52 51 53 CONECT 53 52 132 133 134 CONECT 54 51 55 135 136 CONECT 55 54 56 137 CONECT 56 55 57 138 CONECT 57 56 58 139 CONECT 58 57 59 140 CONECT 59 58 60 141 CONECT 60 59 61 142 CONECT 61 60 62 63 143 CONECT 62 61 144 145 146 CONECT 63 61 64 65 147 CONECT 64 63 148 CONECT 65 63 66 149 150 CONECT 66 65 67 68 151 CONECT 67 66 152 CONECT 68 66 69 20 153 CONECT 69 68 154 155 156 CONECT 70 18 14 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 2 CONECT 75 2 CONECT 76 3 CONECT 77 3 CONECT 78 4 CONECT 79 5 CONECT 80 5 CONECT 81 5 CONECT 82 6 CONECT 83 8 CONECT 84 9 CONECT 85 11 CONECT 86 11 CONECT 87 11 CONECT 88 12 CONECT 89 13 CONECT 90 13 CONECT 91 13 CONECT 92 14 CONECT 93 15 CONECT 94 15 CONECT 95 16 CONECT 96 16 CONECT 97 17 CONECT 98 17 CONECT 99 19 CONECT 100 19 CONECT 101 20 CONECT 102 24 CONECT 103 26 CONECT 104 26 CONECT 105 26 CONECT 106 30 CONECT 107 31 CONECT 108 31 CONECT 109 32 CONECT 110 33 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 35 CONECT 115 36 CONECT 116 37 CONECT 117 38 CONECT 118 40 CONECT 119 40 CONECT 120 40 CONECT 121 41 CONECT 122 41 CONECT 123 42 CONECT 124 43 CONECT 125 44 CONECT 126 45 CONECT 127 45 CONECT 128 45 CONECT 129 46 CONECT 130 47 CONECT 131 51 CONECT 132 53 CONECT 133 53 CONECT 134 53 CONECT 135 54 CONECT 136 54 CONECT 137 55 CONECT 138 56 CONECT 139 57 CONECT 140 58 CONECT 141 59 CONECT 142 60 CONECT 143 61 CONECT 144 62 CONECT 145 62 CONECT 146 62 CONECT 147 63 CONECT 148 64 CONECT 149 65 CONECT 150 65 CONECT 151 66 CONECT 152 67 CONECT 153 68 CONECT 154 69 CONECT 155 69 CONECT 156 69 MASTER 0 0 0 0 0 0 0 0 156 0 318 0 END SMILES for NP0010648 (Neaumycin)[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])OC(=O)C(=C([H])C(=O)O[C@]([H])(C([H])([H])[C@@]3(O[C@]([H])(C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])O[C@@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])OC(=O)\C([H])=C([H])/[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0010648 (Neaumycin)InChI=1S/C55H86O15/c1-12-19-36(5)51-53(68-51)52(65-11)39(8)45-22-18-27-55(69-45)32-48-38(7)44(59)30-42(57)33(2)20-16-14-13-15-17-21-46(64-10)47(67-54(62)37(6)28-50(61)66-48)31-43(58)34(3)23-25-40(63-9)29-41(56)35(4)24-26-49(60)70-55/h13-17,20,23-26,28,33-36,38-48,51-53,56-59H,12,18-19,21-22,27,29-32H2,1-11H3/b14-13-,17-15-,20-16-,25-23-,26-24-,37-28-/t33-,34+,35+,36-,38+,39-,40+,41+,42+,43+,44+,45-,46+,47+,48-,51+,52-,53-,55+/m1/s1 3D Structure for NP0010648 (Neaumycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H86O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 987.2780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 986.59667 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,6Z,6'R,8S,9S,11R,12Z,14S,15S,17S,18S,20Z,22Z,24Z,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[(1R,2R)-1-methoxy-1-[(2R,3S)-3-[(2R)-pentan-2-yl]oxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethyl-4,31,36-trioxaspiro[bicyclo[15.13.6]hexatriacontane-3,2'-oxane]-6,12,20,22,24,33-hexaene-5,32,35-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,6Z,6'R,8S,9S,11R,12Z,14S,15S,17S,18S,20Z,22Z,24Z,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[(1R,2R)-1-methoxy-1-[(2R,3S)-3-[(2R)-pentan-2-yl]oxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethyl-4,31,36-trioxaspiro[bicyclo[15.13.6]hexatriacontane-3,2'-oxane]-6,12,20,22,24,33-hexaene-5,32,35-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(C)[C@@H]1O[C@H]1C(OC)C(C)[C@H]1CCC[C@]2(C[C@H]3OC(=O)C=C(C)C(=O)O[C@@H](C[C@H](O)[C@@H](C)\C=C/C(C[C@H](O)[C@@H](C)\C=C/C(=O)O2)OC)[C@H](C\C=C/C=C\C=C/[C@@H](C)[C@@H](O)C[C@H](O)[C@@H]3C)OC)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H86O15/c1-12-19-36(5)51-53(68-51)52(65-11)39(8)45-22-18-27-55(69-45)32-48-38(7)44(59)30-42(57)33(2)20-16-14-13-15-17-21-46(64-10)47(67-54(62)37(6)28-50(61)66-48)31-43(58)34(3)23-25-40(63-9)29-41(56)35(4)24-26-49(60)70-55/h13-17,20,23-26,28,33-36,38-48,51-53,56-59H,12,18-19,21-22,27,29-32H2,1-11H3/b14-13-,17-15-,20-16-,25-23-,26-24-,37-28-/t33-,34+,35+,36?,38+,39?,40?,41+,42+,43+,44+,45-,46+,47+,48-,51+,52?,53-,55+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CEKJIOUTQQEDIK-XPAWBUGHSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
