Showing NP-Card for Actagardine B (NP0009254)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:39:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:02:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009254 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actagardine B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actagardine B is found in Actinoplanes. Actagardine B was first documented in 2010 (PMID: 20520597). Based on a literature review very few articles have been published on (1R,4S,5S,11R,12S,15S,21R,22S,28S,33S,36S,41S,44S)-11-({[(3R,6S,15S,18S)-18-amino-5,8,11,14,17-pentahydroxy-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl](hydroxy)methylidene}amino)-44-(butan-2-yl)-41-(2-carboxyethyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecahydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-23-oxo-33-(propan-2-yl)-3,13,23λ⁴-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8⁵,¹⁵]Hexatetraconta-6,9,16,19,26,29,31,34,37,39,42,45-dodecaene-25-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009254 (Actagardine B)
Mrv1652307012120313D
253258 0 0 0 0 999 V2000
-4.9371 -8.1254 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 -8.5851 1.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4597 -7.7522 1.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5921 -7.7738 3.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 -6.2799 1.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6508 -6.2481 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 -5.7659 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -6.6563 -1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -4.3639 -1.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8276 -3.8771 -2.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 -2.8472 -2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -1.8494 -3.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -2.6414 -1.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0708 -3.8878 -1.3903 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5608 -4.7052 -2.5469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2577 -5.9386 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -3.9995 -3.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 -1.7266 -2.3856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 -0.6726 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 0.3917 -2.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -0.4714 -0.7919 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2023 -0.2166 -1.2437 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -0.3604 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -0.7316 0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6923 -0.0613 -1.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3260 -1.4719 -1.1800 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3408 -2.1929 0.4733 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9356 -1.8598 1.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7687 -3.1363 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3686 -3.3113 -0.1268 N 0 0 1 0 0 0 0 0 0 0 0 0
9.7468 -3.1259 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3548 -3.5952 3.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0607 -2.6486 2.2135 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5133 -1.3757 1.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5869 -0.4636 2.9509 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0045 0.8022 2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8568 -1.5248 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3781 -2.6861 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6158 -0.4782 0.5479 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0324 0.5570 -0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6419 1.8734 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8853 1.9600 0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8503 3.0370 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6453 3.3194 -0.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6009 4.7382 -0.9078 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7178 5.1880 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7395 5.1593 -3.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9235 5.5912 -3.5887 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7124 5.9149 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9962 6.4118 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5842 6.6831 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8344 6.4350 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5449 5.9349 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9715 5.6688 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5286 3.0015 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6973 3.5287 1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3917 2.2470 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2683 2.4500 -0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6549 1.9309 -2.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5945 2.0622 -3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3863 0.6280 -2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0258 1.9383 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 2.8693 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4215 0.6900 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 0.8260 -0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9765 1.1153 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 0.5356 0.1757 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 0.6982 1.9237 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1266 -0.0063 2.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7638 -0.8484 3.4580 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -2.1839 3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 -2.5848 3.8037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2419 -3.3245 2.9206 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8267 -4.0344 4.1116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8239 -4.6262 5.0509 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5683 -5.2994 6.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -5.8723 7.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 -5.3168 6.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 -4.1395 2.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 -5.5188 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -6.2408 2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 1.0092 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 0.6818 3.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 2.2421 2.0882 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 2.5072 0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3835 3.9124 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 4.4350 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 4.7373 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6138 4.9048 -0.4657 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0133 5.0940 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 5.0503 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2198 5.3139 1.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4172 4.5062 1.6765 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6108 5.0932 1.0579 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1158 6.4044 1.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1996 7.5751 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6777 6.3409 2.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1242 3.0792 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8838 2.8201 1.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9250 2.0965 0.7776 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8230 1.1427 1.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0488 0.8270 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9116 2.0318 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9579 -0.1582 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 -0.1350 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8214 -0.9642 2.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 -0.4812 1.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 -0.5750 0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7843 -1.0758 0.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1543 -1.9934 -1.1627 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -3.4302 -0.4982 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2186 -4.1382 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9290 -1.5396 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5720 -2.4512 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9358 -1.5104 -2.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9874 -0.3041 -3.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6642 -0.7031 -4.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3500 0.2783 -3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2696 -0.6214 -3.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6872 1.6467 -3.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2820 2.7309 -3.8149 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4885 2.4898 -5.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9692 1.4353 -5.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1297 3.4911 -6.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8801 3.2373 -3.6176 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6560 4.3340 -2.2447 S 0 0 2 0 0 4 0 0 0 0 0 0
-7.6468 5.7934 -2.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1856 3.8580 -1.3298 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1172 3.6331 -2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 -9.0012 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9693 -7.4383 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -7.5336 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -8.6357 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -9.6532 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -8.1222 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 -6.9955 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -8.8028 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 -7.6734 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -6.0177 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 -6.7201 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 -4.3866 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 -4.4619 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -2.1707 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 -4.5719 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -3.5895 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -5.0997 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 -6.0247 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -5.8490 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -6.8715 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 -4.7273 -3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -3.1734 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 -3.7650 -4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -1.9157 -3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 -1.2778 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 0.0971 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5594 0.4009 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6670 -2.0951 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 -1.3292 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 -1.6076 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 -1.0295 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 -4.0358 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2977 -2.8486 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3655 -4.3053 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8262 -3.3027 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8342 -0.8819 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1906 -0.9358 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5319 -0.3686 3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6784 1.4510 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6584 -0.4809 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3094 0.3422 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9258 0.5744 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1287 3.7028 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5966 2.6995 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5337 5.4481 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6651 4.9586 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9218 4.8391 -3.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2602 5.6874 -4.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6021 6.6168 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5890 7.0733 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2556 6.6321 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9786 5.7685 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2728 1.3458 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0928 3.5672 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4501 2.6844 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 2.7284 -3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6794 2.4339 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3692 1.0317 -3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4810 0.7151 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9971 -0.1030 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3322 0.2061 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 0.1377 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 1.6189 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 0.2810 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 1.9027 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 1.6376 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 1.8072 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 0.3646 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 -0.6533 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -0.3223 4.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 -2.8418 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 -4.6934 3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -3.1957 4.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 -5.4202 4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -3.8698 5.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 -5.8542 5.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -3.6024 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 3.0932 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 1.8928 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 2.1496 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 5.3002 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7905 5.8864 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3308 6.2181 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6652 4.4510 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4842 4.3863 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3855 5.2161 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0294 6.6298 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7824 8.4754 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4510 7.4040 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7799 7.9808 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8361 6.2758 3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2322 7.2849 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3711 5.4915 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9394 1.9184 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1848 1.5348 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7716 0.3053 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3746 2.7135 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8879 1.6938 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0793 2.5825 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0219 0.0427 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7019 -1.2092 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8987 -0.0037 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1502 -0.7027 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 0.4194 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8100 -1.7584 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 -0.2233 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -3.0027 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9159 -4.0500 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2289 -3.6907 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3435 -5.1938 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9055 -2.4111 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 0.3741 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6126 -0.9647 -5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1328 0.1293 -4.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0236 -1.5946 -4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3775 1.8775 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9466 3.6172 -3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2182 3.3790 -6.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6680 3.8633 -4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1972 2.3971 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3653 2.8736 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 4.6743 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 3.2134 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 3.1264 -3.3030 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
44 55 1 0 0 0 0
55 56 2 0 0 0 0
55 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
59 61 1 0 0 0 0
58 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
21 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
73 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
69 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
93 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
101105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
108113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 2 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
122124 1 0 0 0 0
121125 1 0 0 0 0
126125 1 6 0 0 0
126127 2 0 0 0 0
126128 1 0 0 0 0
128129 1 0 0 0 0
80 5 1 0 0 0 0
128 89 1 0 0 0 0
111 9 1 0 0 0 0
64 25 1 0 0 0 0
54 46 1 0 0 0 0
54 49 1 0 0 0 0
1130 1 0 0 0 0
1131 1 0 0 0 0
1132 1 0 0 0 0
2133 1 0 0 0 0
2134 1 0 0 0 0
3135 1 1 0 0 0
4136 1 0 0 0 0
4137 1 0 0 0 0
4138 1 0 0 0 0
5139 1 1 0 0 0
6140 1 0 0 0 0
9141 1 6 0 0 0
10142 1 0 0 0 0
13143 1 1 0 0 0
14144 1 0 0 0 0
14145 1 0 0 0 0
15146 1 6 0 0 0
16147 1 0 0 0 0
16148 1 0 0 0 0
16149 1 0 0 0 0
17150 1 0 0 0 0
17151 1 0 0 0 0
17152 1 0 0 0 0
18153 1 0 0 0 0
21154 1 1 0 0 0
22155 1 0 0 0 0
25156 1 6 0 0 0
26157 1 0 0 0 0
26158 1 0 0 0 0
28159 1 0 0 0 0
28160 1 0 0 0 0
29161 1 1 0 0 0
30162 1 0 0 0 0
30163 1 0 0 0 0
33164 1 0 0 0 0
34165 1 6 0 0 0
35166 1 0 0 0 0
35167 1 0 0 0 0
36168 1 0 0 0 0
39169 1 0 0 0 0
40170 1 0 0 0 0
40171 1 0 0 0 0
43172 1 0 0 0 0
44173 1 6 0 0 0
45174 1 0 0 0 0
45175 1 0 0 0 0
47176 1 0 0 0 0
48177 1 0 0 0 0
50178 1 0 0 0 0
51179 1 0 0 0 0
52180 1 0 0 0 0
53181 1 0 0 0 0
57182 1 0 0 0 0
58183 1 6 0 0 0
59184 1 6 0 0 0
60185 1 0 0 0 0
60186 1 0 0 0 0
60187 1 0 0 0 0
61188 1 0 0 0 0
61189 1 0 0 0 0
61190 1 0 0 0 0
64191 1 0 0 0 0
65192 1 6 0 0 0
66193 1 0 0 0 0
66194 1 0 0 0 0
66195 1 0 0 0 0
68196 1 0 0 0 0
68197 1 0 0 0 0
69198 1 6 0 0 0
70199 1 0 0 0 0
73200 1 6 0 0 0
74201 1 0 0 0 0
74202 1 0 0 0 0
75203 1 0 0 0 0
75204 1 0 0 0 0
78205 1 0 0 0 0
79206 1 0 0 0 0
84207 1 0 0 0 0
85208 1 0 0 0 0
85209 1 0 0 0 0
88210 1 0 0 0 0
89211 1 6 0 0 0
92212 1 0 0 0 0
93213 1 1 0 0 0
94214 1 0 0 0 0
94215 1 0 0 0 0
95216 1 6 0 0 0
96217 1 0 0 0 0
96218 1 0 0 0 0
96219 1 0 0 0 0
97220 1 0 0 0 0
97221 1 0 0 0 0
97222 1 0 0 0 0
100223 1 0 0 0 0
101224 1 1 0 0 0
102225 1 6 0 0 0
103226 1 0 0 0 0
103227 1 0 0 0 0
103228 1 0 0 0 0
104229 1 0 0 0 0
104230 1 0 0 0 0
104231 1 0 0 0 0
107232 1 0 0 0 0
108233 1 6 0 0 0
109234 1 0 0 0 0
109235 1 0 0 0 0
111236 1 1 0 0 0
112237 1 0 0 0 0
112238 1 0 0 0 0
112239 1 0 0 0 0
115240 1 0 0 0 0
116241 1 1 0 0 0
117242 1 0 0 0 0
117243 1 0 0 0 0
117244 1 0 0 0 0
120245 1 0 0 0 0
121246 1 1 0 0 0
124247 1 0 0 0 0
125248 1 0 0 0 0
125249 1 0 0 0 0
128250 1 1 0 0 0
129251 1 0 0 0 0
129252 1 0 0 0 0
129253 1 0 0 0 0
M END
3D MOL for NP0009254 (Actagardine B)
RDKit 3D
253258 0 0 0 0 0 0 0 0999 V2000
-4.9371 -8.1254 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 -8.5851 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 -7.7522 1.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5921 -7.7738 3.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 -6.2799 1.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6508 -6.2481 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 -5.7659 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -6.6563 -1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -4.3639 -1.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8276 -3.8771 -2.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 -2.8472 -2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -1.8494 -3.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -2.6414 -1.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0708 -3.8878 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 -4.7052 -2.5469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2577 -5.9386 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -3.9995 -3.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 -1.7266 -2.3856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 -0.6726 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 0.3917 -2.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -0.4714 -0.7919 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2023 -0.2166 -1.2437 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -0.3604 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -0.7316 0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6923 -0.0613 -1.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3260 -1.4719 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 -2.1929 0.4733 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9356 -1.8598 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7687 -3.1363 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3686 -3.3113 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7468 -3.1259 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3548 -3.5952 3.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0607 -2.6486 2.2135 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5133 -1.3757 1.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5869 -0.4636 2.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0045 0.8022 2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8568 -1.5248 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3781 -2.6861 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6158 -0.4782 0.5479 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0324 0.5570 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6419 1.8734 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8853 1.9600 0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8503 3.0370 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6453 3.3194 -0.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6009 4.7382 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7178 5.1880 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7395 5.1593 -3.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9235 5.5912 -3.5887 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7124 5.9149 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9962 6.4118 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5842 6.6831 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8344 6.4350 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5449 5.9349 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9715 5.6688 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5286 3.0015 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6973 3.5287 1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3917 2.2470 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2683 2.4500 -0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6549 1.9309 -2.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5945 2.0622 -3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3863 0.6280 -2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0258 1.9383 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 2.8693 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4215 0.6900 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 0.8260 -0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9765 1.1153 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 0.5356 0.1757 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 0.6982 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1266 -0.0063 2.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7638 -0.8484 3.4580 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -2.1839 3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 -2.5848 3.8037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2419 -3.3245 2.9206 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8267 -4.0344 4.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8239 -4.6262 5.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -5.2994 6.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -5.8723 7.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 -5.3168 6.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 -4.1395 2.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 -5.5188 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -6.2408 2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 1.0092 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 0.6818 3.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 2.2421 2.0882 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 2.5072 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 3.9124 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 4.4350 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 4.7373 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6138 4.9048 -0.4657 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0133 5.0940 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 5.0503 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2198 5.3139 1.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4172 4.5062 1.6765 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6108 5.0932 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1158 6.4044 1.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1996 7.5751 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6777 6.3409 2.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1242 3.0792 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8838 2.8201 1.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9250 2.0965 0.7776 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8230 1.1427 1.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0488 0.8270 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9116 2.0318 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9579 -0.1582 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 -0.1350 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8214 -0.9642 2.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 -0.4812 1.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 -0.5750 0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7843 -1.0758 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1543 -1.9934 -1.1627 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -3.4302 -0.4982 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2186 -4.1382 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9290 -1.5396 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5720 -2.4512 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9358 -1.5104 -2.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9874 -0.3041 -3.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6642 -0.7031 -4.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3500 0.2783 -3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2696 -0.6214 -3.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6872 1.6467 -3.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2820 2.7309 -3.8149 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4885 2.4898 -5.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9692 1.4353 -5.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1297 3.4911 -6.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8801 3.2373 -3.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6560 4.3340 -2.2447 S 0 0 0 0 0 4 0 0 0 0 0 0
-7.6468 5.7934 -2.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1856 3.8580 -1.3298 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1172 3.6331 -2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 -9.0012 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9693 -7.4383 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -7.5336 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -8.6357 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -9.6532 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -8.1222 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 -6.9955 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -8.8028 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 -7.6734 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -6.0177 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 -6.7201 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 -4.3866 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 -4.4619 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -2.1707 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 -4.5719 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -3.5895 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -5.0997 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 -6.0247 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -5.8490 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -6.8715 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 -4.7273 -3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -3.1734 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 -3.7650 -4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -1.9157 -3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 -1.2778 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 0.0971 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5594 0.4009 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6670 -2.0951 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 -1.3292 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 -1.6076 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 -1.0295 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 -4.0358 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2977 -2.8486 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3655 -4.3053 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8262 -3.3027 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8342 -0.8819 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1906 -0.9358 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5319 -0.3686 3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6784 1.4510 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6584 -0.4809 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3094 0.3422 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9258 0.5744 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1287 3.7028 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5966 2.6995 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5337 5.4481 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6651 4.9586 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9218 4.8391 -3.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2602 5.6874 -4.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6021 6.6168 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5890 7.0733 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2556 6.6321 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9786 5.7685 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2728 1.3458 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0928 3.5672 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4501 2.6844 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 2.7284 -3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6794 2.4339 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3692 1.0317 -3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4810 0.7151 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9971 -0.1030 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3322 0.2061 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 0.1377 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 1.6189 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 0.2810 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 1.9027 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 1.6376 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 1.8072 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 0.3646 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 -0.6533 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -0.3223 4.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 -2.8418 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 -4.6934 3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -3.1957 4.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 -5.4202 4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -3.8698 5.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 -5.8542 5.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -3.6024 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 3.0932 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 1.8928 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 2.1496 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 5.3002 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7905 5.8864 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3308 6.2181 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6652 4.4510 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4842 4.3863 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3855 5.2161 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0294 6.6298 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7824 8.4754 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4510 7.4040 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7799 7.9808 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8361 6.2758 3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2322 7.2849 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3711 5.4915 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9394 1.9184 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1848 1.5348 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7716 0.3053 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3746 2.7135 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8879 1.6938 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0793 2.5825 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0219 0.0427 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7019 -1.2092 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8987 -0.0037 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1502 -0.7027 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 0.4194 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8100 -1.7584 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 -0.2233 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -3.0027 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9159 -4.0500 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2289 -3.6907 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3435 -5.1938 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9055 -2.4111 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 0.3741 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6126 -0.9647 -5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1328 0.1293 -4.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0236 -1.5946 -4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3775 1.8775 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9466 3.6172 -3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2182 3.3790 -6.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6680 3.8633 -4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1972 2.3971 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3653 2.8736 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 4.6743 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 3.2134 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 3.1264 -3.3030 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
13 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
44 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
58 62 1 0
62 63 2 0
62 64 1 0
21 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
73 79 1 0
79 80 1 0
80 81 2 0
69 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
95 97 1 0
93 98 1 0
98 99 2 0
98100 1 0
100101 1 0
101102 1 0
102103 1 0
102104 1 0
101105 1 0
105106 2 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
108113 1 0
113114 2 0
113115 1 0
115116 1 0
116117 1 0
116118 1 0
118119 2 0
118120 1 0
120121 1 0
121122 1 0
122123 2 0
122124 1 0
121125 1 0
126125 1 6
126127 2 0
126128 1 0
128129 1 0
80 5 1 0
128 89 1 0
111 9 1 0
64 25 1 0
54 46 1 0
54 49 1 0
1130 1 0
1131 1 0
1132 1 0
2133 1 0
2134 1 0
3135 1 1
4136 1 0
4137 1 0
4138 1 0
5139 1 1
6140 1 0
9141 1 6
10142 1 0
13143 1 1
14144 1 0
14145 1 0
15146 1 6
16147 1 0
16148 1 0
16149 1 0
17150 1 0
17151 1 0
17152 1 0
18153 1 0
21154 1 1
22155 1 0
25156 1 6
26157 1 0
26158 1 0
28159 1 0
28160 1 0
29161 1 1
30162 1 0
30163 1 0
33164 1 0
34165 1 6
35166 1 0
35167 1 0
36168 1 0
39169 1 0
40170 1 0
40171 1 0
43172 1 0
44173 1 6
45174 1 0
45175 1 0
47176 1 0
48177 1 0
50178 1 0
51179 1 0
52180 1 0
53181 1 0
57182 1 0
58183 1 6
59184 1 6
60185 1 0
60186 1 0
60187 1 0
61188 1 0
61189 1 0
61190 1 0
64191 1 0
65192 1 6
66193 1 0
66194 1 0
66195 1 0
68196 1 0
68197 1 0
69198 1 6
70199 1 0
73200 1 6
74201 1 0
74202 1 0
75203 1 0
75204 1 0
78205 1 0
79206 1 0
84207 1 0
85208 1 0
85209 1 0
88210 1 0
89211 1 6
92212 1 0
93213 1 1
94214 1 0
94215 1 0
95216 1 6
96217 1 0
96218 1 0
96219 1 0
97220 1 0
97221 1 0
97222 1 0
100223 1 0
101224 1 1
102225 1 6
103226 1 0
103227 1 0
103228 1 0
104229 1 0
104230 1 0
104231 1 0
107232 1 0
108233 1 6
109234 1 0
109235 1 0
111236 1 1
112237 1 0
112238 1 0
112239 1 0
115240 1 0
116241 1 1
117242 1 0
117243 1 0
117244 1 0
120245 1 0
121246 1 1
124247 1 0
125248 1 0
125249 1 0
128250 1 1
129251 1 0
129252 1 0
129253 1 0
M END
3D SDF for NP0009254 (Actagardine B)
Mrv1652307012120313D
253258 0 0 0 0 999 V2000
-4.9371 -8.1254 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 -8.5851 1.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4597 -7.7522 1.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5921 -7.7738 3.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 -6.2799 1.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6508 -6.2481 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 -5.7659 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -6.6563 -1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -4.3639 -1.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8276 -3.8771 -2.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 -2.8472 -2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -1.8494 -3.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -2.6414 -1.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0708 -3.8878 -1.3903 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5608 -4.7052 -2.5469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2577 -5.9386 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -3.9995 -3.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 -1.7266 -2.3856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 -0.6726 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 0.3917 -2.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -0.4714 -0.7919 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2023 -0.2166 -1.2437 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -0.3604 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -0.7316 0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6923 -0.0613 -1.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3260 -1.4719 -1.1800 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3408 -2.1929 0.4733 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9356 -1.8598 1.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7687 -3.1363 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3686 -3.3113 -0.1268 N 0 0 1 0 0 0 0 0 0 0 0 0
9.7468 -3.1259 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3548 -3.5952 3.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0607 -2.6486 2.2135 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5133 -1.3757 1.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5869 -0.4636 2.9509 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0045 0.8022 2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8568 -1.5248 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3781 -2.6861 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6158 -0.4782 0.5479 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0324 0.5570 -0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6419 1.8734 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8853 1.9600 0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8503 3.0370 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6453 3.3194 -0.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6009 4.7382 -0.9078 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7178 5.1880 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7395 5.1593 -3.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9235 5.5912 -3.5887 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7124 5.9149 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9962 6.4118 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5842 6.6831 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8344 6.4350 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5449 5.9349 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9715 5.6688 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5286 3.0015 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6973 3.5287 1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3917 2.2470 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2683 2.4500 -0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6549 1.9309 -2.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5945 2.0622 -3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3863 0.6280 -2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0258 1.9383 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 2.8693 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4215 0.6900 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 0.8260 -0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9765 1.1153 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 0.5356 0.1757 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 0.6982 1.9237 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1266 -0.0063 2.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7638 -0.8484 3.4580 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -2.1839 3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 -2.5848 3.8037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2419 -3.3245 2.9206 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8267 -4.0344 4.1116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8239 -4.6262 5.0509 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5683 -5.2994 6.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -5.8723 7.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 -5.3168 6.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 -4.1395 2.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 -5.5188 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -6.2408 2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 1.0092 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 0.6818 3.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 2.2421 2.0882 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 2.5072 0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3835 3.9124 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 4.4350 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 4.7373 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6138 4.9048 -0.4657 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0133 5.0940 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 5.0503 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2198 5.3139 1.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4172 4.5062 1.6765 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6108 5.0932 1.0579 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1158 6.4044 1.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1996 7.5751 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6777 6.3409 2.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1242 3.0792 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8838 2.8201 1.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9250 2.0965 0.7776 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8230 1.1427 1.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0488 0.8270 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9116 2.0318 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9579 -0.1582 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 -0.1350 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8214 -0.9642 2.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 -0.4812 1.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 -0.5750 0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7843 -1.0758 0.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1543 -1.9934 -1.1627 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -3.4302 -0.4982 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2186 -4.1382 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9290 -1.5396 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5720 -2.4512 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9358 -1.5104 -2.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9874 -0.3041 -3.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6642 -0.7031 -4.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3500 0.2783 -3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2696 -0.6214 -3.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6872 1.6467 -3.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2820 2.7309 -3.8149 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4885 2.4898 -5.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9692 1.4353 -5.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1297 3.4911 -6.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8801 3.2373 -3.6176 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6560 4.3340 -2.2447 S 0 0 2 0 0 4 0 0 0 0 0 0
-7.6468 5.7934 -2.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1856 3.8580 -1.3298 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1172 3.6331 -2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 -9.0012 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9693 -7.4383 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -7.5336 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -8.6357 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -9.6532 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -8.1222 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 -6.9955 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -8.8028 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 -7.6734 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -6.0177 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 -6.7201 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 -4.3866 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 -4.4619 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -2.1707 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 -4.5719 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -3.5895 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -5.0997 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 -6.0247 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -5.8490 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -6.8715 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 -4.7273 -3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -3.1734 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 -3.7650 -4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -1.9157 -3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 -1.2778 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 0.0971 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5594 0.4009 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6670 -2.0951 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 -1.3292 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 -1.6076 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 -1.0295 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 -4.0358 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2977 -2.8486 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3655 -4.3053 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8262 -3.3027 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8342 -0.8819 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1906 -0.9358 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5319 -0.3686 3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6784 1.4510 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6584 -0.4809 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3094 0.3422 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9258 0.5744 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1287 3.7028 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5966 2.6995 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5337 5.4481 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6651 4.9586 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9218 4.8391 -3.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2602 5.6874 -4.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6021 6.6168 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5890 7.0733 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2556 6.6321 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9786 5.7685 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2728 1.3458 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0928 3.5672 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4501 2.6844 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 2.7284 -3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6794 2.4339 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3692 1.0317 -3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4810 0.7151 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9971 -0.1030 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3322 0.2061 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 0.1377 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 1.6189 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 0.2810 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 1.9027 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 1.6376 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 1.8072 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 0.3646 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 -0.6533 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -0.3223 4.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 -2.8418 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 -4.6934 3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -3.1957 4.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 -5.4202 4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -3.8698 5.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 -5.8542 5.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -3.6024 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 3.0932 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 1.8928 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 2.1496 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 5.3002 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7905 5.8864 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3308 6.2181 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6652 4.4510 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4842 4.3863 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3855 5.2161 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0294 6.6298 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7824 8.4754 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4510 7.4040 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7799 7.9808 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8361 6.2758 3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2322 7.2849 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3711 5.4915 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9394 1.9184 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1848 1.5348 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7716 0.3053 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3746 2.7135 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8879 1.6938 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0793 2.5825 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0219 0.0427 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7019 -1.2092 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8987 -0.0037 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1502 -0.7027 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 0.4194 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8100 -1.7584 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 -0.2233 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -3.0027 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9159 -4.0500 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2289 -3.6907 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3435 -5.1938 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9055 -2.4111 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 0.3741 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6126 -0.9647 -5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1328 0.1293 -4.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0236 -1.5946 -4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3775 1.8775 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9466 3.6172 -3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2182 3.3790 -6.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6680 3.8633 -4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1972 2.3971 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3653 2.8736 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 4.6743 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 3.2134 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 3.1264 -3.3030 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
44 55 1 0 0 0 0
55 56 2 0 0 0 0
55 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
59 61 1 0 0 0 0
58 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
21 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
73 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
69 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
93 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
101105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
108113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 2 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
122124 1 0 0 0 0
121125 1 0 0 0 0
126125 1 6 0 0 0
126127 2 0 0 0 0
126128 1 0 0 0 0
128129 1 0 0 0 0
80 5 1 0 0 0 0
128 89 1 0 0 0 0
111 9 1 0 0 0 0
64 25 1 0 0 0 0
54 46 1 0 0 0 0
54 49 1 0 0 0 0
1130 1 0 0 0 0
1131 1 0 0 0 0
1132 1 0 0 0 0
2133 1 0 0 0 0
2134 1 0 0 0 0
3135 1 1 0 0 0
4136 1 0 0 0 0
4137 1 0 0 0 0
4138 1 0 0 0 0
5139 1 1 0 0 0
6140 1 0 0 0 0
9141 1 6 0 0 0
10142 1 0 0 0 0
13143 1 1 0 0 0
14144 1 0 0 0 0
14145 1 0 0 0 0
15146 1 6 0 0 0
16147 1 0 0 0 0
16148 1 0 0 0 0
16149 1 0 0 0 0
17150 1 0 0 0 0
17151 1 0 0 0 0
17152 1 0 0 0 0
18153 1 0 0 0 0
21154 1 1 0 0 0
22155 1 0 0 0 0
25156 1 6 0 0 0
26157 1 0 0 0 0
26158 1 0 0 0 0
28159 1 0 0 0 0
28160 1 0 0 0 0
29161 1 1 0 0 0
30162 1 0 0 0 0
30163 1 0 0 0 0
33164 1 0 0 0 0
34165 1 6 0 0 0
35166 1 0 0 0 0
35167 1 0 0 0 0
36168 1 0 0 0 0
39169 1 0 0 0 0
40170 1 0 0 0 0
40171 1 0 0 0 0
43172 1 0 0 0 0
44173 1 6 0 0 0
45174 1 0 0 0 0
45175 1 0 0 0 0
47176 1 0 0 0 0
48177 1 0 0 0 0
50178 1 0 0 0 0
51179 1 0 0 0 0
52180 1 0 0 0 0
53181 1 0 0 0 0
57182 1 0 0 0 0
58183 1 6 0 0 0
59184 1 6 0 0 0
60185 1 0 0 0 0
60186 1 0 0 0 0
60187 1 0 0 0 0
61188 1 0 0 0 0
61189 1 0 0 0 0
61190 1 0 0 0 0
64191 1 0 0 0 0
65192 1 6 0 0 0
66193 1 0 0 0 0
66194 1 0 0 0 0
66195 1 0 0 0 0
68196 1 0 0 0 0
68197 1 0 0 0 0
69198 1 6 0 0 0
70199 1 0 0 0 0
73200 1 6 0 0 0
74201 1 0 0 0 0
74202 1 0 0 0 0
75203 1 0 0 0 0
75204 1 0 0 0 0
78205 1 0 0 0 0
79206 1 0 0 0 0
84207 1 0 0 0 0
85208 1 0 0 0 0
85209 1 0 0 0 0
88210 1 0 0 0 0
89211 1 6 0 0 0
92212 1 0 0 0 0
93213 1 1 0 0 0
94214 1 0 0 0 0
94215 1 0 0 0 0
95216 1 6 0 0 0
96217 1 0 0 0 0
96218 1 0 0 0 0
96219 1 0 0 0 0
97220 1 0 0 0 0
97221 1 0 0 0 0
97222 1 0 0 0 0
100223 1 0 0 0 0
101224 1 1 0 0 0
102225 1 6 0 0 0
103226 1 0 0 0 0
103227 1 0 0 0 0
103228 1 0 0 0 0
104229 1 0 0 0 0
104230 1 0 0 0 0
104231 1 0 0 0 0
107232 1 0 0 0 0
108233 1 6 0 0 0
109234 1 0 0 0 0
109235 1 0 0 0 0
111236 1 1 0 0 0
112237 1 0 0 0 0
112238 1 0 0 0 0
112239 1 0 0 0 0
115240 1 0 0 0 0
116241 1 1 0 0 0
117242 1 0 0 0 0
117243 1 0 0 0 0
117244 1 0 0 0 0
120245 1 0 0 0 0
121246 1 1 0 0 0
124247 1 0 0 0 0
125248 1 0 0 0 0
125249 1 0 0 0 0
128250 1 1 0 0 0
129251 1 0 0 0 0
129252 1 0 0 0 0
129253 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009254
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])SC3([H])[H])C([H])([H])O[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])[S@](=O)[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]2([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H124N20O24S4/c1-15-38(10)61-77(119)88-47(20-21-58(105)106)69(111)92-53-31-127-40(12)62(101-74(116)52-30-126-29-45(82)66(108)91-51(28-102)67(109)84-26-56(103)87-50(72(114)98-59(36(6)7)75(117)93-52)24-43-25-83-46-19-17-16-18-44(43)46)78(120)89-49(23-35(4)5)71(113)100-63(79(121)99-61)41(13)128-32-54-73(115)86-39(11)65(107)95-55(81(123)124)33-129(125)42(14)64(96-57(104)27-85-68(53)110)80(122)90-48(22-34(2)3)70(112)97-60(37(8)9)76(118)94-54/h16-19,25,34-42,45,47-55,59-64,83,102H,15,20-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,115)(H,87,103)(H,88,119)(H,89,120)(H,90,122)(H,91,108)(H,92,111)(H,93,117)(H,94,118)(H,95,107)(H,96,104)(H,97,112)(H,98,114)(H,99,121)(H,100,113)(H,101,116)(H,105,106)(H,123,124)/t38-,39-,40-,41-,42-,45+,47-,48-,49+,50+,51-,52-,53+,54-,55-,59-,60-,61-,62-,63+,64-,129-/m0/s1
> <INCHI_KEY>
QZCUHJNRQAFEFU-HMKORLBLSA-N
> <FORMULA>
C81H124N20O24S4
> <MOLECULAR_WEIGHT>
1890.24
> <EXACT_MASS>
1888.798019649
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
253
> <JCHEM_AVERAGE_POLARIZABILITY>
194.59004858268568
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S,5S,8R,11R,12S,15S,21R,22S,23S,25R,28S,33S,36S,41S,44S)-11-[(3R,6S,9R,15S,18S)-18-amino-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-33-(propan-2-yl)-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
> <JCHEM_LOGP>
-9.803825094980187
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.787453557278092
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0153204065755927
> <JCHEM_PKA_STRONGEST_BASIC>
7.757880086780473
> <JCHEM_POLAR_SURFACE_AREA>
677.51
> <JCHEM_REFRACTIVITY>
467.9992000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,8R,11R,12S,15S,21R,22S,23S,25R,28S,33S,36S,41S,44S)-11-[(3R,6S,9R,15S,18S)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2S)-butan-2-yl]-41-(2-carboxyethyl)-33-isopropyl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009254 (Actagardine B)
RDKit 3D
253258 0 0 0 0 0 0 0 0999 V2000
-4.9371 -8.1254 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 -8.5851 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 -7.7522 1.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5921 -7.7738 3.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 -6.2799 1.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6508 -6.2481 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 -5.7659 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -6.6563 -1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -4.3639 -1.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8276 -3.8771 -2.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 -2.8472 -2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -1.8494 -3.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -2.6414 -1.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0708 -3.8878 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 -4.7052 -2.5469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2577 -5.9386 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -3.9995 -3.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 -1.7266 -2.3856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 -0.6726 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 0.3917 -2.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -0.4714 -0.7919 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2023 -0.2166 -1.2437 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -0.3604 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -0.7316 0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6923 -0.0613 -1.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3260 -1.4719 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 -2.1929 0.4733 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9356 -1.8598 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7687 -3.1363 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3686 -3.3113 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7468 -3.1259 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3548 -3.5952 3.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0607 -2.6486 2.2135 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5133 -1.3757 1.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5869 -0.4636 2.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0045 0.8022 2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8568 -1.5248 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3781 -2.6861 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6158 -0.4782 0.5479 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0324 0.5570 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6419 1.8734 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8853 1.9600 0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8503 3.0370 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6453 3.3194 -0.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6009 4.7382 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7178 5.1880 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7395 5.1593 -3.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9235 5.5912 -3.5887 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7124 5.9149 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9962 6.4118 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5842 6.6831 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8344 6.4350 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5449 5.9349 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9715 5.6688 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5286 3.0015 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6973 3.5287 1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3917 2.2470 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2683 2.4500 -0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6549 1.9309 -2.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5945 2.0622 -3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3863 0.6280 -2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0258 1.9383 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 2.8693 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4215 0.6900 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 0.8260 -0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9765 1.1153 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 0.5356 0.1757 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 0.6982 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1266 -0.0063 2.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7638 -0.8484 3.4580 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -2.1839 3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 -2.5848 3.8037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2419 -3.3245 2.9206 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8267 -4.0344 4.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8239 -4.6262 5.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -5.2994 6.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -5.8723 7.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 -5.3168 6.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 -4.1395 2.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 -5.5188 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -6.2408 2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 1.0092 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 0.6818 3.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 2.2421 2.0882 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 2.5072 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 3.9124 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 4.4350 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 4.7373 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6138 4.9048 -0.4657 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0133 5.0940 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 5.0503 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2198 5.3139 1.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4172 4.5062 1.6765 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6108 5.0932 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1158 6.4044 1.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1996 7.5751 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6777 6.3409 2.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1242 3.0792 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8838 2.8201 1.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9250 2.0965 0.7776 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8230 1.1427 1.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0488 0.8270 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9116 2.0318 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9579 -0.1582 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 -0.1350 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8214 -0.9642 2.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 -0.4812 1.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 -0.5750 0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7843 -1.0758 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1543 -1.9934 -1.1627 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -3.4302 -0.4982 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2186 -4.1382 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9290 -1.5396 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5720 -2.4512 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9358 -1.5104 -2.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9874 -0.3041 -3.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6642 -0.7031 -4.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3500 0.2783 -3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2696 -0.6214 -3.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6872 1.6467 -3.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2820 2.7309 -3.8149 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4885 2.4898 -5.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9692 1.4353 -5.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1297 3.4911 -6.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8801 3.2373 -3.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6560 4.3340 -2.2447 S 0 0 0 0 0 4 0 0 0 0 0 0
-7.6468 5.7934 -2.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1856 3.8580 -1.3298 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1172 3.6331 -2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 -9.0012 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9693 -7.4383 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -7.5336 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -8.6357 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -9.6532 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -8.1222 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 -6.9955 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -8.8028 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 -7.6734 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -6.0177 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 -6.7201 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 -4.3866 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 -4.4619 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -2.1707 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 -4.5719 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -3.5895 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -5.0997 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 -6.0247 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -5.8490 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -6.8715 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 -4.7273 -3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -3.1734 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 -3.7650 -4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -1.9157 -3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 -1.2778 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 0.0971 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5594 0.4009 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6670 -2.0951 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 -1.3292 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 -1.6076 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 -1.0295 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 -4.0358 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2977 -2.8486 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3655 -4.3053 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8262 -3.3027 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8342 -0.8819 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1906 -0.9358 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5319 -0.3686 3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6784 1.4510 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6584 -0.4809 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3094 0.3422 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9258 0.5744 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1287 3.7028 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5966 2.6995 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5337 5.4481 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6651 4.9586 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9218 4.8391 -3.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2602 5.6874 -4.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6021 6.6168 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5890 7.0733 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2556 6.6321 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9786 5.7685 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2728 1.3458 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0928 3.5672 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4501 2.6844 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 2.7284 -3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6794 2.4339 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3692 1.0317 -3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4810 0.7151 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9971 -0.1030 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3322 0.2061 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 0.1377 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 1.6189 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 0.2810 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 1.9027 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 1.6376 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 1.8072 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 0.3646 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 -0.6533 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -0.3223 4.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 -2.8418 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 -4.6934 3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -3.1957 4.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 -5.4202 4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -3.8698 5.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 -5.8542 5.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -3.6024 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 3.0932 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 1.8928 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 2.1496 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 5.3002 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7905 5.8864 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3308 6.2181 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6652 4.4510 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4842 4.3863 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3855 5.2161 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0294 6.6298 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7824 8.4754 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4510 7.4040 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7799 7.9808 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8361 6.2758 3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2322 7.2849 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3711 5.4915 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9394 1.9184 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1848 1.5348 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7716 0.3053 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3746 2.7135 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8879 1.6938 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0793 2.5825 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0219 0.0427 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7019 -1.2092 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8987 -0.0037 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1502 -0.7027 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 0.4194 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8100 -1.7584 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 -0.2233 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -3.0027 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9159 -4.0500 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2289 -3.6907 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3435 -5.1938 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9055 -2.4111 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 0.3741 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6126 -0.9647 -5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1328 0.1293 -4.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0236 -1.5946 -4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3775 1.8775 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9466 3.6172 -3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2182 3.3790 -6.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6680 3.8633 -4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1972 2.3971 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3653 2.8736 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 4.6743 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 3.2134 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 3.1264 -3.3030 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
13 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
44 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
58 62 1 0
62 63 2 0
62 64 1 0
21 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
73 79 1 0
79 80 1 0
80 81 2 0
69 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
95 97 1 0
93 98 1 0
98 99 2 0
98100 1 0
100101 1 0
101102 1 0
102103 1 0
102104 1 0
101105 1 0
105106 2 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
108113 1 0
113114 2 0
113115 1 0
115116 1 0
116117 1 0
116118 1 0
118119 2 0
118120 1 0
120121 1 0
121122 1 0
122123 2 0
122124 1 0
121125 1 0
126125 1 6
126127 2 0
126128 1 0
128129 1 0
80 5 1 0
128 89 1 0
111 9 1 0
64 25 1 0
54 46 1 0
54 49 1 0
1130 1 0
1131 1 0
1132 1 0
2133 1 0
2134 1 0
3135 1 1
4136 1 0
4137 1 0
4138 1 0
5139 1 1
6140 1 0
9141 1 6
10142 1 0
13143 1 1
14144 1 0
14145 1 0
15146 1 6
16147 1 0
16148 1 0
16149 1 0
17150 1 0
17151 1 0
17152 1 0
18153 1 0
21154 1 1
22155 1 0
25156 1 6
26157 1 0
26158 1 0
28159 1 0
28160 1 0
29161 1 1
30162 1 0
30163 1 0
33164 1 0
34165 1 6
35166 1 0
35167 1 0
36168 1 0
39169 1 0
40170 1 0
40171 1 0
43172 1 0
44173 1 6
45174 1 0
45175 1 0
47176 1 0
48177 1 0
50178 1 0
51179 1 0
52180 1 0
53181 1 0
57182 1 0
58183 1 6
59184 1 6
60185 1 0
60186 1 0
60187 1 0
61188 1 0
61189 1 0
61190 1 0
64191 1 0
65192 1 6
66193 1 0
66194 1 0
66195 1 0
68196 1 0
68197 1 0
69198 1 6
70199 1 0
73200 1 6
74201 1 0
74202 1 0
75203 1 0
75204 1 0
78205 1 0
79206 1 0
84207 1 0
85208 1 0
85209 1 0
88210 1 0
89211 1 6
92212 1 0
93213 1 1
94214 1 0
94215 1 0
95216 1 6
96217 1 0
96218 1 0
96219 1 0
97220 1 0
97221 1 0
97222 1 0
100223 1 0
101224 1 1
102225 1 6
103226 1 0
103227 1 0
103228 1 0
104229 1 0
104230 1 0
104231 1 0
107232 1 0
108233 1 6
109234 1 0
109235 1 0
111236 1 1
112237 1 0
112238 1 0
112239 1 0
115240 1 0
116241 1 1
117242 1 0
117243 1 0
117244 1 0
120245 1 0
121246 1 1
124247 1 0
125248 1 0
125249 1 0
128250 1 1
129251 1 0
129252 1 0
129253 1 0
M END
PDB for NP0009254 (Actagardine B)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 -4.937 -8.125 1.396 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.547 -8.585 1.072 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.460 -7.752 1.677 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.592 -7.774 3.173 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.687 -6.280 1.232 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.651 -6.248 -0.228 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.527 -5.766 -1.169 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.238 -6.656 -1.815 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.809 -4.364 -1.590 0.00 0.00 C+0 HETATM 10 N UNK 0 -2.828 -3.877 -2.534 0.00 0.00 N+0 HETATM 11 C UNK 0 -1.924 -2.847 -2.512 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.145 -1.849 -3.311 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.670 -2.641 -1.704 0.00 0.00 C+0 HETATM 14 C UNK 0 0.071 -3.888 -1.390 0.00 0.00 C+0 HETATM 15 C UNK 0 0.561 -4.705 -2.547 0.00 0.00 C+0 HETATM 16 C UNK 0 1.258 -5.939 -1.923 0.00 0.00 C+0 HETATM 17 C UNK 0 1.646 -3.999 -3.367 0.00 0.00 C+0 HETATM 18 N UNK 0 0.213 -1.727 -2.386 0.00 0.00 N+0 HETATM 19 C UNK 0 0.978 -0.673 -1.941 0.00 0.00 C+0 HETATM 20 O UNK 0 0.922 0.392 -2.715 0.00 0.00 O+0 HETATM 21 C UNK 0 1.848 -0.471 -0.792 0.00 0.00 C+0 HETATM 22 N UNK 0 3.202 -0.217 -1.244 0.00 0.00 N+0 HETATM 23 C UNK 0 4.352 -0.360 -0.471 0.00 0.00 C+0 HETATM 24 O UNK 0 4.298 -0.732 0.706 0.00 0.00 O+0 HETATM 25 C UNK 0 5.692 -0.061 -1.046 0.00 0.00 C+0 HETATM 26 C UNK 0 6.326 -1.472 -1.180 0.00 0.00 C+0 HETATM 27 S UNK 0 6.341 -2.193 0.473 0.00 0.00 S+0 HETATM 28 C UNK 0 7.936 -1.860 1.252 0.00 0.00 C+0 HETATM 29 C UNK 0 8.769 -3.136 1.164 0.00 0.00 C+0 HETATM 30 N UNK 0 9.369 -3.311 -0.127 0.00 0.00 N+0 HETATM 31 C UNK 0 9.747 -3.126 2.282 0.00 0.00 C+0 HETATM 32 O UNK 0 9.355 -3.595 3.414 0.00 0.00 O+0 HETATM 33 N UNK 0 11.061 -2.649 2.213 0.00 0.00 N+0 HETATM 34 C UNK 0 11.513 -1.376 1.734 0.00 0.00 C+0 HETATM 35 C UNK 0 11.587 -0.464 2.951 0.00 0.00 C+0 HETATM 36 O UNK 0 12.005 0.802 2.627 0.00 0.00 O+0 HETATM 37 C UNK 0 12.857 -1.525 1.132 0.00 0.00 C+0 HETATM 38 O UNK 0 13.378 -2.686 1.135 0.00 0.00 O+0 HETATM 39 N UNK 0 13.616 -0.478 0.548 0.00 0.00 N+0 HETATM 40 C UNK 0 13.032 0.557 -0.284 0.00 0.00 C+0 HETATM 41 C UNK 0 13.642 1.873 0.032 0.00 0.00 C+0 HETATM 42 O UNK 0 14.885 1.960 0.095 0.00 0.00 O+0 HETATM 43 N UNK 0 12.850 3.037 0.268 0.00 0.00 N+0 HETATM 44 C UNK 0 11.645 3.319 -0.482 0.00 0.00 C+0 HETATM 45 C UNK 0 11.601 4.738 -0.908 0.00 0.00 C+0 HETATM 46 C UNK 0 12.718 5.188 -1.773 0.00 0.00 C+0 HETATM 47 C UNK 0 12.739 5.159 -3.168 0.00 0.00 C+0 HETATM 48 N UNK 0 13.924 5.591 -3.589 0.00 0.00 N+0 HETATM 49 C UNK 0 14.712 5.915 -2.539 0.00 0.00 C+0 HETATM 50 C UNK 0 15.996 6.412 -2.502 0.00 0.00 C+0 HETATM 51 C UNK 0 16.584 6.683 -1.277 0.00 0.00 C+0 HETATM 52 C UNK 0 15.834 6.435 -0.145 0.00 0.00 C+0 HETATM 53 C UNK 0 14.545 5.935 -0.193 0.00 0.00 C+0 HETATM 54 C UNK 0 13.972 5.669 -1.408 0.00 0.00 C+0 HETATM 55 C UNK 0 10.529 3.002 0.451 0.00 0.00 C+0 HETATM 56 O UNK 0 10.697 3.529 1.619 0.00 0.00 O+0 HETATM 57 N UNK 0 9.392 2.247 0.235 0.00 0.00 N+0 HETATM 58 C UNK 0 8.268 2.450 -0.670 0.00 0.00 C+0 HETATM 59 C UNK 0 8.655 1.931 -2.010 0.00 0.00 C+0 HETATM 60 C UNK 0 7.595 2.062 -3.072 0.00 0.00 C+0 HETATM 61 C UNK 0 9.386 0.628 -2.016 0.00 0.00 C+0 HETATM 62 C UNK 0 7.026 1.938 -0.068 0.00 0.00 C+0 HETATM 63 O UNK 0 6.380 2.869 0.579 0.00 0.00 O+0 HETATM 64 N UNK 0 6.422 0.690 -0.043 0.00 0.00 N+0 HETATM 65 C UNK 0 1.314 0.826 -0.132 0.00 0.00 C+0 HETATM 66 C UNK 0 1.976 1.115 1.169 0.00 0.00 C+0 HETATM 67 S UNK 0 -0.436 0.536 0.176 0.00 0.00 S+0 HETATM 68 C UNK 0 -0.830 0.698 1.924 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.127 -0.006 2.306 0.00 0.00 C+0 HETATM 70 N UNK 0 -1.764 -0.848 3.458 0.00 0.00 N+0 HETATM 71 C UNK 0 -1.385 -2.184 3.414 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.228 -2.585 3.804 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.242 -3.325 2.921 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.827 -4.034 4.112 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.824 -4.626 5.051 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.568 -5.299 6.150 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.901 -5.872 7.043 0.00 0.00 O+0 HETATM 78 O UNK 0 -3.943 -5.317 6.221 0.00 0.00 O+0 HETATM 79 N UNK 0 -1.465 -4.139 2.041 0.00 0.00 N+0 HETATM 80 C UNK 0 -1.524 -5.519 1.787 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.488 -6.241 2.043 0.00 0.00 O+0 HETATM 82 C UNK 0 -3.133 1.009 2.711 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.834 0.682 3.749 0.00 0.00 O+0 HETATM 84 N UNK 0 -3.379 2.242 2.088 0.00 0.00 N+0 HETATM 85 C UNK 0 -3.631 2.507 0.698 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.384 3.912 0.316 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.330 4.435 0.830 0.00 0.00 O+0 HETATM 88 N UNK 0 -4.145 4.737 -0.530 0.00 0.00 N+0 HETATM 89 C UNK 0 -5.614 4.905 -0.466 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.013 5.094 0.909 0.00 0.00 C+0 HETATM 91 O UNK 0 -4.979 5.050 1.721 0.00 0.00 O+0 HETATM 92 N UNK 0 -7.220 5.314 1.573 0.00 0.00 N+0 HETATM 93 C UNK 0 -8.417 4.506 1.677 0.00 0.00 C+0 HETATM 94 C UNK 0 -9.611 5.093 1.058 0.00 0.00 C+0 HETATM 95 C UNK 0 -10.116 6.404 1.519 0.00 0.00 C+0 HETATM 96 C UNK 0 -9.200 7.575 1.347 0.00 0.00 C+0 HETATM 97 C UNK 0 -10.678 6.341 2.936 0.00 0.00 C+0 HETATM 98 C UNK 0 -8.124 3.079 1.365 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.884 2.820 1.747 0.00 0.00 O+0 HETATM 100 N UNK 0 -8.925 2.096 0.778 0.00 0.00 N+0 HETATM 101 C UNK 0 -9.823 1.143 1.435 0.00 0.00 C+0 HETATM 102 C UNK 0 -11.049 0.827 0.630 0.00 0.00 C+0 HETATM 103 C UNK 0 -11.912 2.032 0.347 0.00 0.00 C+0 HETATM 104 C UNK 0 -11.958 -0.158 1.360 0.00 0.00 C+0 HETATM 105 C UNK 0 -9.111 -0.135 1.760 0.00 0.00 C+0 HETATM 106 O UNK 0 -9.821 -0.964 2.438 0.00 0.00 O+0 HETATM 107 N UNK 0 -7.793 -0.481 1.401 0.00 0.00 N+0 HETATM 108 C UNK 0 -7.225 -0.575 0.076 0.00 0.00 C+0 HETATM 109 C UNK 0 -5.784 -1.076 0.231 0.00 0.00 C+0 HETATM 110 S UNK 0 -5.154 -1.993 -1.163 0.00 0.00 S+0 HETATM 111 C UNK 0 -4.193 -3.430 -0.498 0.00 0.00 C+0 HETATM 112 C UNK 0 -5.219 -4.138 0.397 0.00 0.00 C+0 HETATM 113 C UNK 0 -7.929 -1.540 -0.804 0.00 0.00 C+0 HETATM 114 O UNK 0 -8.572 -2.451 -0.204 0.00 0.00 O+0 HETATM 115 N UNK 0 -7.936 -1.510 -2.218 0.00 0.00 N+0 HETATM 116 C UNK 0 -7.987 -0.304 -3.018 0.00 0.00 C+0 HETATM 117 C UNK 0 -7.664 -0.703 -4.458 0.00 0.00 C+0 HETATM 118 C UNK 0 -9.350 0.278 -3.064 0.00 0.00 C+0 HETATM 119 O UNK 0 -10.270 -0.621 -3.172 0.00 0.00 O+0 HETATM 120 N UNK 0 -9.687 1.647 -3.001 0.00 0.00 N+0 HETATM 121 C UNK 0 -9.282 2.731 -3.815 0.00 0.00 C+0 HETATM 122 C UNK 0 -9.489 2.490 -5.266 0.00 0.00 C+0 HETATM 123 O UNK 0 -9.969 1.435 -5.739 0.00 0.00 O+0 HETATM 124 O UNK 0 -9.130 3.491 -6.167 0.00 0.00 O+0 HETATM 125 C UNK 0 -7.880 3.237 -3.618 0.00 0.00 C+0 HETATM 126 S UNK 0 -7.656 4.334 -2.245 0.00 0.00 S+0 HETATM 127 O UNK 0 -7.647 5.793 -2.636 0.00 0.00 O+0 HETATM 128 C UNK 0 -6.186 3.858 -1.330 0.00 0.00 C+0 HETATM 129 C UNK 0 -5.117 3.633 -2.423 0.00 0.00 C+0 HETATM 130 H UNK 0 -5.617 -9.001 1.501 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.969 -7.438 2.268 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.380 -7.534 0.541 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.458 -8.636 -0.037 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.433 -9.653 1.419 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.477 -8.122 1.385 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.271 -6.995 3.572 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.957 -8.803 3.483 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.616 -7.673 3.692 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.616 -6.018 1.703 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.733 -6.720 -0.597 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.778 -4.387 -2.230 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.840 -4.462 -3.453 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.942 -2.171 -0.725 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.501 -4.572 -0.702 0.00 0.00 H+0 HETATM 145 H UNK 0 0.956 -3.590 -0.781 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.244 -5.100 -3.181 0.00 0.00 H+0 HETATM 147 H UNK 0 1.020 -6.025 -0.847 0.00 0.00 H+0 HETATM 148 H UNK 0 2.357 -5.849 -1.990 0.00 0.00 H+0 HETATM 149 H UNK 0 0.898 -6.872 -2.393 0.00 0.00 H+0 HETATM 150 H UNK 0 2.504 -4.727 -3.546 0.00 0.00 H+0 HETATM 151 H UNK 0 2.122 -3.173 -2.825 0.00 0.00 H+0 HETATM 152 H UNK 0 1.291 -3.765 -4.383 0.00 0.00 H+0 HETATM 153 H UNK 0 0.240 -1.916 -3.454 0.00 0.00 H+0 HETATM 154 H UNK 0 1.806 -1.278 -0.065 0.00 0.00 H+0 HETATM 155 H UNK 0 3.307 0.097 -2.236 0.00 0.00 H+0 HETATM 156 H UNK 0 5.559 0.401 -2.006 0.00 0.00 H+0 HETATM 157 H UNK 0 5.667 -2.095 -1.830 0.00 0.00 H+0 HETATM 158 H UNK 0 7.315 -1.329 -1.605 0.00 0.00 H+0 HETATM 159 H UNK 0 7.756 -1.608 2.329 0.00 0.00 H+0 HETATM 160 H UNK 0 8.489 -1.030 0.824 0.00 0.00 H+0 HETATM 161 H UNK 0 8.110 -4.036 1.327 0.00 0.00 H+0 HETATM 162 H UNK 0 10.298 -2.849 -0.235 0.00 0.00 H+0 HETATM 163 H UNK 0 9.366 -4.305 -0.442 0.00 0.00 H+0 HETATM 164 H UNK 0 11.826 -3.303 2.560 0.00 0.00 H+0 HETATM 165 H UNK 0 10.834 -0.882 1.027 0.00 0.00 H+0 HETATM 166 H UNK 0 12.191 -0.936 3.765 0.00 0.00 H+0 HETATM 167 H UNK 0 10.532 -0.369 3.329 0.00 0.00 H+0 HETATM 168 H UNK 0 11.678 1.451 3.279 0.00 0.00 H+0 HETATM 169 H UNK 0 14.658 -0.481 0.751 0.00 0.00 H+0 HETATM 170 H UNK 0 13.309 0.342 -1.341 0.00 0.00 H+0 HETATM 171 H UNK 0 11.926 0.574 -0.154 0.00 0.00 H+0 HETATM 172 H UNK 0 13.129 3.703 1.012 0.00 0.00 H+0 HETATM 173 H UNK 0 11.597 2.700 -1.411 0.00 0.00 H+0 HETATM 174 H UNK 0 11.534 5.448 -0.049 0.00 0.00 H+0 HETATM 175 H UNK 0 10.665 4.959 -1.503 0.00 0.00 H+0 HETATM 176 H UNK 0 11.922 4.839 -3.770 0.00 0.00 H+0 HETATM 177 H UNK 0 14.260 5.687 -4.583 0.00 0.00 H+0 HETATM 178 H UNK 0 16.602 6.617 -3.373 0.00 0.00 H+0 HETATM 179 H UNK 0 17.589 7.073 -1.174 0.00 0.00 H+0 HETATM 180 H UNK 0 16.256 6.632 0.850 0.00 0.00 H+0 HETATM 181 H UNK 0 13.979 5.769 0.714 0.00 0.00 H+0 HETATM 182 H UNK 0 9.273 1.346 0.824 0.00 0.00 H+0 HETATM 183 H UNK 0 8.093 3.567 -0.859 0.00 0.00 H+0 HETATM 184 H UNK 0 9.450 2.684 -2.363 0.00 0.00 H+0 HETATM 185 H UNK 0 7.873 2.728 -3.915 0.00 0.00 H+0 HETATM 186 H UNK 0 6.679 2.434 -2.556 0.00 0.00 H+0 HETATM 187 H UNK 0 7.369 1.032 -3.424 0.00 0.00 H+0 HETATM 188 H UNK 0 10.481 0.715 -2.233 0.00 0.00 H+0 HETATM 189 H UNK 0 8.997 -0.103 -2.740 0.00 0.00 H+0 HETATM 190 H UNK 0 9.332 0.206 -0.992 0.00 0.00 H+0 HETATM 191 H UNK 0 6.447 0.138 0.886 0.00 0.00 H+0 HETATM 192 H UNK 0 1.473 1.619 -0.859 0.00 0.00 H+0 HETATM 193 H UNK 0 2.039 0.281 1.865 0.00 0.00 H+0 HETATM 194 H UNK 0 1.370 1.903 1.711 0.00 0.00 H+0 HETATM 195 H UNK 0 2.940 1.638 0.961 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.908 1.807 2.138 0.00 0.00 H+0 HETATM 197 H UNK 0 0.037 0.365 2.542 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.497 -0.653 1.511 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.803 -0.322 4.384 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.108 -2.842 2.406 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.663 -4.693 3.871 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.320 -3.196 4.714 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.269 -5.420 4.527 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.120 -3.870 5.463 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.531 -5.854 5.583 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.705 -3.602 1.484 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.390 3.093 2.733 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.939 1.893 0.059 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.658 2.150 0.477 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.642 5.300 -1.291 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.790 5.886 -1.064 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.331 6.218 2.154 0.00 0.00 H+0 HETATM 213 H UNK 0 -8.665 4.451 2.801 0.00 0.00 H+0 HETATM 214 H UNK 0 -10.484 4.386 1.038 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.386 5.216 -0.048 0.00 0.00 H+0 HETATM 216 H UNK 0 -11.029 6.630 0.882 0.00 0.00 H+0 HETATM 217 H UNK 0 -9.782 8.475 0.931 0.00 0.00 H+0 HETATM 218 H UNK 0 -8.451 7.404 0.545 0.00 0.00 H+0 HETATM 219 H UNK 0 -8.780 7.981 2.285 0.00 0.00 H+0 HETATM 220 H UNK 0 -9.836 6.276 3.661 0.00 0.00 H+0 HETATM 221 H UNK 0 -11.232 7.285 3.096 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.371 5.492 2.964 0.00 0.00 H+0 HETATM 223 H UNK 0 -8.939 1.918 -0.303 0.00 0.00 H+0 HETATM 224 H UNK 0 -10.185 1.535 2.432 0.00 0.00 H+0 HETATM 225 H UNK 0 -10.772 0.305 -0.330 0.00 0.00 H+0 HETATM 226 H UNK 0 -11.375 2.713 -0.304 0.00 0.00 H+0 HETATM 227 H UNK 0 -12.888 1.694 -0.055 0.00 0.00 H+0 HETATM 228 H UNK 0 -12.079 2.583 1.315 0.00 0.00 H+0 HETATM 229 H UNK 0 -13.022 0.043 1.065 0.00 0.00 H+0 HETATM 230 H UNK 0 -11.702 -1.209 1.147 0.00 0.00 H+0 HETATM 231 H UNK 0 -11.899 -0.004 2.457 0.00 0.00 H+0 HETATM 232 H UNK 0 -7.150 -0.703 2.244 0.00 0.00 H+0 HETATM 233 H UNK 0 -7.105 0.419 -0.414 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.810 -1.758 1.133 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.129 -0.223 0.515 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.377 -3.003 0.065 0.00 0.00 H+0 HETATM 237 H UNK 0 -4.916 -4.050 1.453 0.00 0.00 H+0 HETATM 238 H UNK 0 -6.229 -3.691 0.322 0.00 0.00 H+0 HETATM 239 H UNK 0 -5.343 -5.194 0.086 0.00 0.00 H+0 HETATM 240 H UNK 0 -7.906 -2.411 -2.733 0.00 0.00 H+0 HETATM 241 H UNK 0 -7.236 0.374 -2.608 0.00 0.00 H+0 HETATM 242 H UNK 0 -8.613 -0.965 -5.003 0.00 0.00 H+0 HETATM 243 H UNK 0 -7.133 0.129 -4.967 0.00 0.00 H+0 HETATM 244 H UNK 0 -7.024 -1.595 -4.524 0.00 0.00 H+0 HETATM 245 H UNK 0 -10.377 1.878 -2.209 0.00 0.00 H+0 HETATM 246 H UNK 0 -9.947 3.617 -3.582 0.00 0.00 H+0 HETATM 247 H UNK 0 -8.218 3.379 -6.599 0.00 0.00 H+0 HETATM 248 H UNK 0 -7.668 3.863 -4.548 0.00 0.00 H+0 HETATM 249 H UNK 0 -7.197 2.397 -3.698 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.365 2.874 -0.918 0.00 0.00 H+0 HETATM 251 H UNK 0 -4.834 4.674 -2.777 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.199 3.213 -1.998 0.00 0.00 H+0 HETATM 253 H UNK 0 -5.481 3.126 -3.303 0.00 0.00 H+0 CONECT 1 2 130 131 132 CONECT 2 1 3 133 134 CONECT 3 2 4 5 135 CONECT 4 3 136 137 138 CONECT 5 3 6 80 139 CONECT 6 5 7 140 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 111 141 CONECT 10 9 11 142 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 143 CONECT 14 13 15 144 145 CONECT 15 14 16 17 146 CONECT 16 15 147 148 149 CONECT 17 15 150 151 152 CONECT 18 13 19 153 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 65 154 CONECT 22 21 23 155 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 64 156 CONECT 26 25 27 157 158 CONECT 27 26 28 CONECT 28 27 29 159 160 CONECT 29 28 30 31 161 CONECT 30 29 162 163 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 164 CONECT 34 33 35 37 165 CONECT 35 34 36 166 167 CONECT 36 35 168 CONECT 37 34 38 39 CONECT 38 37 CONECT 39 37 40 169 CONECT 40 39 41 170 171 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 172 CONECT 44 43 45 55 173 CONECT 45 44 46 174 175 CONECT 46 45 47 54 CONECT 47 46 48 176 CONECT 48 47 49 177 CONECT 49 48 50 54 CONECT 50 49 51 178 CONECT 51 50 52 179 CONECT 52 51 53 180 CONECT 53 52 54 181 CONECT 54 53 46 49 CONECT 55 44 56 57 CONECT 56 55 CONECT 57 55 58 182 CONECT 58 57 59 62 183 CONECT 59 58 60 61 184 CONECT 60 59 185 186 187 CONECT 61 59 188 189 190 CONECT 62 58 63 64 CONECT 63 62 CONECT 64 62 25 191 CONECT 65 21 66 67 192 CONECT 66 65 193 194 195 CONECT 67 65 68 CONECT 68 67 69 196 197 CONECT 69 68 70 82 198 CONECT 70 69 71 199 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 79 200 CONECT 74 73 75 201 202 CONECT 75 74 76 203 204 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 205 CONECT 79 73 80 206 CONECT 80 79 81 5 CONECT 81 80 CONECT 82 69 83 84 CONECT 83 82 CONECT 84 82 85 207 CONECT 85 84 86 208 209 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 210 CONECT 89 88 90 128 211 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 212 CONECT 93 92 94 98 213 CONECT 94 93 95 214 215 CONECT 95 94 96 97 216 CONECT 96 95 217 218 219 CONECT 97 95 220 221 222 CONECT 98 93 99 100 CONECT 99 98 CONECT 100 98 101 223 CONECT 101 100 102 105 224 CONECT 102 101 103 104 225 CONECT 103 102 226 227 228 CONECT 104 102 229 230 231 CONECT 105 101 106 107 CONECT 106 105 CONECT 107 105 108 232 CONECT 108 107 109 113 233 CONECT 109 108 110 234 235 CONECT 110 109 111 CONECT 111 110 112 9 236 CONECT 112 111 237 238 239 CONECT 113 108 114 115 CONECT 114 113 CONECT 115 113 116 240 CONECT 116 115 117 118 241 CONECT 117 116 242 243 244 CONECT 118 116 119 120 CONECT 119 118 CONECT 120 118 121 245 CONECT 121 120 122 125 246 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 247 CONECT 125 121 126 248 249 CONECT 126 125 127 128 CONECT 127 126 CONECT 128 126 129 89 250 CONECT 129 128 251 252 253 CONECT 130 1 CONECT 131 1 CONECT 132 1 CONECT 133 2 CONECT 134 2 CONECT 135 3 CONECT 136 4 CONECT 137 4 CONECT 138 4 CONECT 139 5 CONECT 140 6 CONECT 141 9 CONECT 142 10 CONECT 143 13 CONECT 144 14 CONECT 145 14 CONECT 146 15 CONECT 147 16 CONECT 148 16 CONECT 149 16 CONECT 150 17 CONECT 151 17 CONECT 152 17 CONECT 153 18 CONECT 154 21 CONECT 155 22 CONECT 156 25 CONECT 157 26 CONECT 158 26 CONECT 159 28 CONECT 160 28 CONECT 161 29 CONECT 162 30 CONECT 163 30 CONECT 164 33 CONECT 165 34 CONECT 166 35 CONECT 167 35 CONECT 168 36 CONECT 169 39 CONECT 170 40 CONECT 171 40 CONECT 172 43 CONECT 173 44 CONECT 174 45 CONECT 175 45 CONECT 176 47 CONECT 177 48 CONECT 178 50 CONECT 179 51 CONECT 180 52 CONECT 181 53 CONECT 182 57 CONECT 183 58 CONECT 184 59 CONECT 185 60 CONECT 186 60 CONECT 187 60 CONECT 188 61 CONECT 189 61 CONECT 190 61 CONECT 191 64 CONECT 192 65 CONECT 193 66 CONECT 194 66 CONECT 195 66 CONECT 196 68 CONECT 197 68 CONECT 198 69 CONECT 199 70 CONECT 200 73 CONECT 201 74 CONECT 202 74 CONECT 203 75 CONECT 204 75 CONECT 205 78 CONECT 206 79 CONECT 207 84 CONECT 208 85 CONECT 209 85 CONECT 210 88 CONECT 211 89 CONECT 212 92 CONECT 213 93 CONECT 214 94 CONECT 215 94 CONECT 216 95 CONECT 217 96 CONECT 218 96 CONECT 219 96 CONECT 220 97 CONECT 221 97 CONECT 222 97 CONECT 223 100 CONECT 224 101 CONECT 225 102 CONECT 226 103 CONECT 227 103 CONECT 228 103 CONECT 229 104 CONECT 230 104 CONECT 231 104 CONECT 232 107 CONECT 233 108 CONECT 234 109 CONECT 235 109 CONECT 236 111 CONECT 237 112 CONECT 238 112 CONECT 239 112 CONECT 240 115 CONECT 241 116 CONECT 242 117 CONECT 243 117 CONECT 244 117 CONECT 245 120 CONECT 246 121 CONECT 247 124 CONECT 248 125 CONECT 249 125 CONECT 250 128 CONECT 251 129 CONECT 252 129 CONECT 253 129 MASTER 0 0 0 0 0 0 0 0 253 0 516 0 END SMILES for NP0009254 (Actagardine B)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])SC3([H])[H])C([H])([H])O[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])[S@](=O)[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]2([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0009254 (Actagardine B)InChI=1S/C81H124N20O24S4/c1-15-38(10)61-77(119)88-47(20-21-58(105)106)69(111)92-53-31-127-40(12)62(101-74(116)52-30-126-29-45(82)66(108)91-51(28-102)67(109)84-26-56(103)87-50(72(114)98-59(36(6)7)75(117)93-52)24-43-25-83-46-19-17-16-18-44(43)46)78(120)89-49(23-35(4)5)71(113)100-63(79(121)99-61)41(13)128-32-54-73(115)86-39(11)65(107)95-55(81(123)124)33-129(125)42(14)64(96-57(104)27-85-68(53)110)80(122)90-48(22-34(2)3)70(112)97-60(37(8)9)76(118)94-54/h16-19,25,34-42,45,47-55,59-64,83,102H,15,20-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,115)(H,87,103)(H,88,119)(H,89,120)(H,90,122)(H,91,108)(H,92,111)(H,93,117)(H,94,118)(H,95,107)(H,96,104)(H,97,112)(H,98,114)(H,99,121)(H,100,113)(H,101,116)(H,105,106)(H,123,124)/t38-,39-,40-,41-,42-,45+,47-,48-,49+,50+,51-,52-,53+,54-,55-,59-,60-,61-,62-,63+,64-,129-/m0/s1 3D Structure for NP0009254 (Actagardine B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C81H124N20O24S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1890.2400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1888.79802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,4S,5S,8R,11R,12S,15S,21R,22S,23S,25R,28S,33S,36S,41S,44S)-11-[(3R,6S,9R,15S,18S)-18-amino-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-33-(propan-2-yl)-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,4S,5S,8R,11R,12S,15S,21R,22S,23S,25R,28S,33S,36S,41S,44S)-11-[(3R,6S,9R,15S,18S)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2S)-butan-2-yl]-41-(2-carboxyethyl)-33-isopropyl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@@H]1NC(=O)[C@@H]2NC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]3CSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NC(CC4=CNC5=C4C=CC=C5)C(=O)N[C@@H](C(C)C)C(=O)N3)[C@H](C)SC[C@@H](NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)NCC(=O)N[C@H]1[C@H](C)S(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CS[C@H]2C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H124N20O24S4/c1-15-38(10)61-77(119)88-47(20-21-58(105)106)69(111)92-53-31-127-40(12)62(101-74(116)52-30-126-29-45(82)66(108)91-51(28-102)67(109)84-26-56(103)87-50(72(114)98-59(36(6)7)75(117)93-52)24-43-25-83-46-19-17-16-18-44(43)46)78(120)89-49(23-35(4)5)71(113)100-63(79(121)99-61)41(13)128-32-54-73(115)86-39(11)65(107)95-55(81(123)124)33-129(125)42(14)64(96-57(104)27-85-68(53)110)80(122)90-48(22-34(2)3)70(112)97-60(37(8)9)76(118)94-54/h16-19,25,34-42,45,47-55,59-64,83,102H,15,20-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,115)(H,87,103)(H,88,119)(H,89,120)(H,90,122)(H,91,108)(H,92,111)(H,93,117)(H,94,118)(H,95,107)(H,96,104)(H,97,112)(H,98,114)(H,99,121)(H,100,113)(H,101,116)(H,105,106)(H,123,124)/t38?,39-,40-,41-,42-,45+,47-,48-,49?,50?,51-,52-,53+,54-,55?,59-,60-,61-,62-,63+,64-,129?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QZCUHJNRQAFEFU-HMKORLBLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA006195 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445394 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584826 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
