Showing NP-Card for Planosporicin (NP0007046)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:56:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007046 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Planosporicin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-{[(2Z)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxybut-2-en-1-ylidene]amino}-12-[(2S)-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecahydroxy-60-[(1R)-1-hydroxyethyl]-72-[(1H-imidazol-5-yl)methyl]-47-[(1H-indol-3-yl)methyl]-44-methylidene-41-(propan-2-yl)-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5⁵,¹⁹.5⁸,¹⁵.2⁵²,⁵⁷]Tetraheptaconta-6,13,20,23,26,29,32,39,42,45,48,50,58,61,63,65,68,70,73-nonadecaen-31-yl]propanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Planosporicin is found in Planomonospora alba and Planomonospora sp.. It was first documented in 2007 (PMID: 17469849). Based on a literature review very few articles have been published on 3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-{[(2Z)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxybut-2-en-1-ylidene]amino}-12-[(2S)-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecahydroxy-60-[(1R)-1-hydroxyethyl]-72-[(1H-imidazol-5-yl)methyl]-47-[(1H-indol-3-yl)methyl]-44-methylidene-41-(propan-2-yl)-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5⁵,¹⁹.5⁸,¹⁵.2⁵²,⁵⁷]Tetraheptaconta-6,13,20,23,26,29,32,39,42,45,48,50,58,61,63,65,68,70,73-nonadecaen-31-yl]propanoic acid (PMID: 26346738) (PMID: 25574687) (PMID: 23776227) (PMID: 23475977) (PMID: 19301921). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007046 (Planosporicin)
Mrv1652307012119083D
275283 0 0 0 0 999 V2000
4.0226 4.7122 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 4.4602 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 4.7302 -0.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 3.8152 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 4.0504 1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 2.6007 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9100 2.5996 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5479 3.8139 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 1.3860 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 1.4633 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1544 0.2959 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -0.4325 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4882 -0.1840 0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3377 -0.4916 1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7152 -0.2423 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2220 0.2504 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 -0.5222 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2718 -1.0143 3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2846 -1.2651 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0149 -0.2797 2.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 1.0229 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7225 2.0215 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9309 1.2298 1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2252 2.6259 1.5146 N 0 0 2 0 0 0 0 0 0 0 0 0
15.7156 0.6357 2.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2076 0.8302 2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2814 1.2065 4.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4733 2.7106 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4299 -1.5124 -0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1502 -2.6065 0.1716 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6694 -4.3073 0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7746 -5.1760 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6087 -4.6824 -2.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9670 -3.5065 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6185 -2.6067 -3.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -3.1149 -2.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 -3.2893 -3.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5241 -2.4501 -4.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -4.6351 -4.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.7967 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -1.0606 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -0.6487 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -0.6563 -1.9666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4982 0.5431 -2.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0545 1.2420 -3.6413 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 0.5272 -3.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2940 1.4278 -2.2203 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5669 1.8216 -0.9695 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0007 3.1270 -1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 4.3059 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 5.4076 -1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 4.3649 0.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3330 5.1163 0.7780 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7516 4.1006 1.1690 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 2.7224 0.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4526 2.4203 -0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4620 1.9704 -1.6913 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 0.6603 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1611 0.4287 -3.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 -0.5813 -1.3993 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6520 -1.7547 -2.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -3.0216 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -3.4585 -3.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 -3.9758 -1.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7517 -4.1298 -0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1512 -3.0565 -0.2561 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.6655 -3.8589 -0.8457 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7873 -2.7962 -0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1097 -2.2526 -1.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8338 -1.1282 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0910 -1.2119 -3.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2759 0.3055 -2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6256 0.5165 -2.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1523 1.8767 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9128 2.9004 -3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5655 4.0094 -3.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1967 3.7248 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9383 2.4252 -1.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2922 1.2390 -2.7920 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9056 2.4657 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 3.4300 -3.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6154 2.8456 -0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8859 3.4713 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8492 2.4435 0.7506 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.9622 1.3882 1.8607 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4210 -0.0559 1.8963 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7870 -0.2714 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9050 -1.1064 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9749 0.3112 1.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3145 0.0831 1.3022 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1665 1.2431 1.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2928 2.1391 2.5003 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1860 1.2041 2.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6691 0.5018 4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0104 1.2255 5.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7439 -0.9070 4.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2335 -1.5200 5.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3693 -1.1352 6.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3825 -0.3706 6.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6434 -1.6234 7.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4118 -0.8503 1.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3798 -2.1044 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7687 -2.9932 1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5271 3.8328 -0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 3.6295 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8692 4.6133 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 -3.7038 -0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -4.6872 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 -4.3353 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -6.1137 0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8250 -6.9547 -0.7515 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 -8.1075 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 -9.1119 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 -8.2326 1.1525 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0561 -7.0374 1.6122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -6.6211 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -6.2164 2.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 -6.6195 -0.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2183 -7.9362 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -8.2097 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 -9.1440 -2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 -7.4392 -1.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6186 -8.3977 -2.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8121 -9.5612 -1.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8832 -10.4150 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 -11.1857 -2.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1960 -10.3923 -1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8258 -6.7810 -0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 -5.5724 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -4.7310 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 4.9345 1.9568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 5.8738 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 7.0114 2.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 5.8493 1.5830 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6302 6.7737 0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4808 8.2164 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 9.0202 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 10.2818 1.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 10.3539 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 11.4199 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 11.2327 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 9.9491 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 8.9177 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 9.0787 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 4.5223 1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 3.9423 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 2.7933 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 0.7876 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 0.9199 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -0.2788 -0.9542 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 4.5387 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 5.1291 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 5.7706 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 2.4331 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 2.5786 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 4.6112 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 4.1190 -3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5281 3.5133 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6281 1.3746 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3171 1.4850 -3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 0.4595 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 1.4838 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0758 0.4769 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9187 -0.8789 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2506 -1.2323 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2806 -1.4341 4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9836 -2.1269 5.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3109 -0.3423 5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0620 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2050 0.6469 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3278 3.1052 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9169 2.6992 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5360 -0.4537 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4974 1.8640 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4838 0.1755 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7046 0.4047 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2244 0.9093 4.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8745 0.6794 4.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5995 2.9616 5.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3716 3.0077 3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 3.1936 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3449 -1.3533 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4194 -2.0469 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7303 -4.4110 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6447 -4.7738 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3891 -6.1390 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0267 -5.2637 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 -3.8857 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 -3.1883 -3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 -2.1458 -5.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 -2.9854 -5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -1.5044 -4.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -5.2047 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 -1.2683 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -1.4068 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 0.1151 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.2324 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 -0.4806 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 0.3692 -4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 2.3270 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 0.7956 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 1.9211 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 3.2154 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 3.3373 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 5.5411 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3473 5.9895 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 2.9121 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 1.7915 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 1.6048 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 2.7457 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5870 -0.5571 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -0.5960 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6127 -1.5911 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 -5.0241 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0961 -5.1778 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 -3.8787 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8314 -4.7464 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6597 -4.0720 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6401 -3.5056 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7712 -2.9491 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3908 0.3941 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5909 0.2762 -4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3798 -0.1875 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3225 2.8497 -4.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8004 4.4234 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3066 1.9348 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8191 0.8993 -3.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3394 2.0196 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5347 3.8431 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 4.3839 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8556 1.3614 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0511 1.8021 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4882 -0.2951 3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7690 -0.8508 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2266 0.0826 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0634 0.9095 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5467 1.7838 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8139 2.5305 3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8447 2.9558 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3200 1.7958 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4610 -1.5124 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2796 -1.1716 5.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2453 -2.6296 5.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5383 -1.5051 8.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4638 -0.3079 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6641 4.7824 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 -2.6801 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 -6.3427 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -6.3926 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 -6.6630 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -8.3959 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 -9.1467 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -6.4053 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 -5.8406 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -6.3367 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -8.7540 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 -6.7037 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5581 -7.8962 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -8.8588 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 -10.1076 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 -9.2012 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9380 -10.0435 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 -7.2835 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5012 4.5423 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 6.2486 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 6.5176 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 6.5927 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 8.7118 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 11.1343 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 12.3977 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 12.0548 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 9.8164 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 7.9249 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 3.9379 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -1.1486 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
6 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 2 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
13 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
36 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 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 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 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
72 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
86101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
82104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
64107 1 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
122128 1 0 0 0 0
128129 1 0 0 0 0
129130 2 0 0 0 0
52131 1 0 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 2 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 2 0 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
142143 1 0 0 0 0
143144 2 0 0 0 0
134145 1 0 0 0 0
145146 1 0 0 0 0
146147 2 0 0 0 0
48148 1 0 0 0 0
148149 2 0 0 0 0
148150 1 0 0 0 0
146 2 1 0 0 0 0
129 32 1 0 0 0 0
144136 1 0 0 0 0
150 43 1 0 0 0 0
105 56 1 0 0 0 0
144139 1 0 0 0 0
102 68 1 0 0 0 0
78 74 1 0 0 0 0
93 89 1 0 0 0 0
1151 1 0 0 0 0
1152 1 0 0 0 0
3153 1 0 0 0 0
6154 1 6 0 0 0
7155 1 1 0 0 0
8156 1 0 0 0 0
8157 1 0 0 0 0
8158 1 0 0 0 0
9159 1 0 0 0 0
9160 1 0 0 0 0
9161 1 0 0 0 0
10162 1 0 0 0 0
13163 1 6 0 0 0
14164 1 0 0 0 0
18165 1 0 0 0 0
19166 1 0 0 0 0
19167 1 0 0 0 0
19168 1 0 0 0 0
20169 1 0 0 0 0
23170 1 6 0 0 0
24171 1 0 0 0 0
24172 1 0 0 0 0
25173 1 1 0 0 0
26174 1 0 0 0 0
26175 1 0 0 0 0
26176 1 0 0 0 0
27177 1 0 0 0 0
27178 1 0 0 0 0
28179 1 0 0 0 0
28180 1 0 0 0 0
28181 1 0 0 0 0
29182 1 0 0 0 0
29183 1 0 0 0 0
31184 1 0 0 0 0
31185 1 0 0 0 0
32186 1 6 0 0 0
33187 1 0 0 0 0
36188 1 1 0 0 0
37189 1 1 0 0 0
38190 1 0 0 0 0
38191 1 0 0 0 0
38192 1 0 0 0 0
39193 1 0 0 0 0
40194 1 0 0 0 0
43195 1 6 0 0 0
44196 1 0 0 0 0
44197 1 0 0 0 0
46198 1 0 0 0 0
46199 1 0 0 0 0
47200 1 0 0 0 0
47201 1 0 0 0 0
48202 1 1 0 0 0
49203 1 0 0 0 0
52204 1 1 0 0 0
53205 1 0 0 0 0
53206 1 0 0 0 0
55207 1 0 0 0 0
55208 1 0 0 0 0
56209 1 1 0 0 0
57210 1 0 0 0 0
60211 1 0 0 0 0
60212 1 0 0 0 0
61213 1 0 0 0 0
64214 1 6 0 0 0
65215 1 0 0 0 0
65216 1 0 0 0 0
67217 1 0 0 0 0
67218 1 0 0 0 0
68219 1 1 0 0 0
69220 1 0 0 0 0
72221 1 1 0 0 0
73222 1 0 0 0 0
73223 1 0 0 0 0
75224 1 0 0 0 0
77225 1 0 0 0 0
78226 1 0 0 0 0
79227 1 0 0 0 0
82228 1 1 0 0 0
83229 1 0 0 0 0
83230 1 0 0 0 0
85231 1 0 0 0 0
85232 1 0 0 0 0
86233 1 1 0 0 0
90234 1 0 0 0 0
90235 1 0 0 0 0
91236 1 0 0 0 0
91237 1 0 0 0 0
92238 1 0 0 0 0
92239 1 0 0 0 0
93240 1 1 0 0 0
96241 1 0 0 0 0
97242 1 0 0 0 0
97243 1 0 0 0 0
100244 1 0 0 0 0
101245 1 0 0 0 0
104246 1 0 0 0 0
107247 1 0 0 0 0
110248 1 0 0 0 0
110249 1 0 0 0 0
111250 1 0 0 0 0
114251 1 0 0 0 0
114252 1 0 0 0 0
115253 1 0 0 0 0
118254 1 0 0 0 0
118255 1 0 0 0 0
119256 1 0 0 0 0
122257 1 6 0 0 0
123258 1 0 0 0 0
123259 1 0 0 0 0
124260 1 0 0 0 0
124261 1 0 0 0 0
127262 1 0 0 0 0
128263 1 0 0 0 0
131264 1 0 0 0 0
134265 1 1 0 0 0
135266 1 0 0 0 0
135267 1 0 0 0 0
137268 1 0 0 0 0
138269 1 0 0 0 0
140270 1 0 0 0 0
141271 1 0 0 0 0
142272 1 0 0 0 0
143273 1 0 0 0 0
145274 1 0 0 0 0
150275 1 0 0 0 0
M END
3D MOL for NP0007046 (Planosporicin)
RDKit 3D
275283 0 0 0 0 0 0 0 0999 V2000
4.0226 4.7122 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 4.4602 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 4.7302 -0.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 3.8152 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 4.0504 1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 2.6007 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9100 2.5996 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5479 3.8139 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 1.3860 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 1.4633 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1544 0.2959 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -0.4325 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4882 -0.1840 0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3377 -0.4916 1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7152 -0.2423 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2220 0.2504 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 -0.5222 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2718 -1.0143 3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2846 -1.2651 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0149 -0.2797 2.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 1.0229 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7225 2.0215 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9309 1.2298 1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2252 2.6259 1.5146 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7156 0.6357 2.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2076 0.8302 2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2814 1.2065 4.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4733 2.7106 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4299 -1.5124 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1502 -2.6065 0.1716 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6694 -4.3073 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7746 -5.1760 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6087 -4.6824 -2.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9670 -3.5065 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6185 -2.6067 -3.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -3.1149 -2.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 -3.2893 -3.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5241 -2.4501 -4.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -4.6351 -4.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.7967 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -1.0606 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -0.6487 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -0.6563 -1.9666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4982 0.5431 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 1.2420 -3.6413 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 0.5272 -3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 1.4278 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 1.8216 -0.9695 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0007 3.1270 -1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 4.3059 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 5.4076 -1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 4.3649 0.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3330 5.1163 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 4.1006 1.1690 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 2.7224 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4526 2.4203 -0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4620 1.9704 -1.6913 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 0.6603 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1611 0.4287 -3.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 -0.5813 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6520 -1.7547 -2.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -3.0216 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -3.4585 -3.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 -3.9758 -1.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7517 -4.1298 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1512 -3.0565 -0.2561 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.6655 -3.8589 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7873 -2.7962 -0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1097 -2.2526 -1.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8338 -1.1282 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0910 -1.2119 -3.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2759 0.3055 -2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6256 0.5165 -2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1523 1.8767 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9128 2.9004 -3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5655 4.0094 -3.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1967 3.7248 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9383 2.4252 -1.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2922 1.2390 -2.7920 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9056 2.4657 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 3.4300 -3.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6154 2.8456 -0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8859 3.4713 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8492 2.4435 0.7506 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.9622 1.3882 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4210 -0.0559 1.8963 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7870 -0.2714 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9050 -1.1064 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9749 0.3112 1.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3145 0.0831 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1665 1.2431 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2928 2.1391 2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1860 1.2041 2.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6691 0.5018 4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0104 1.2255 5.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7439 -0.9070 4.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2335 -1.5200 5.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3693 -1.1352 6.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3825 -0.3706 6.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6434 -1.6234 7.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4118 -0.8503 1.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3798 -2.1044 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7687 -2.9932 1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5271 3.8328 -0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 3.6295 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8692 4.6133 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 -3.7038 -0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -4.6872 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 -4.3353 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -6.1137 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 -6.9547 -0.7515 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 -8.1075 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 -9.1119 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 -8.2326 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -7.0374 1.6122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -6.6211 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -6.2164 2.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 -6.6195 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -7.9362 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -8.2097 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 -9.1440 -2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 -7.4392 -1.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6186 -8.3977 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8121 -9.5612 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 -10.4150 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 -11.1857 -2.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1960 -10.3923 -1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8258 -6.7810 -0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 -5.5724 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -4.7310 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 4.9345 1.9568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 5.8738 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 7.0114 2.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 5.8493 1.5830 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6302 6.7737 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 8.2164 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 9.0202 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 10.2818 1.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 10.3539 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 11.4199 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 11.2327 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 9.9491 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 8.9177 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 9.0787 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 4.5223 1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 3.9423 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 2.7933 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 0.7876 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 0.9199 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -0.2788 -0.9542 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 4.5387 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 5.1291 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 5.7706 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 2.4331 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 2.5786 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 4.6112 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 4.1190 -3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5281 3.5133 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6281 1.3746 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3171 1.4850 -3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 0.4595 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 1.4838 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0758 0.4769 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9187 -0.8789 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2506 -1.2323 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2806 -1.4341 4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9836 -2.1269 5.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3109 -0.3423 5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0620 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2050 0.6469 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3278 3.1052 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9169 2.6992 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5360 -0.4537 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4974 1.8640 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4838 0.1755 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7046 0.4047 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2244 0.9093 4.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8745 0.6794 4.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5995 2.9616 5.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3716 3.0077 3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 3.1936 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3449 -1.3533 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4194 -2.0469 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7303 -4.4110 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6447 -4.7738 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3891 -6.1390 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0267 -5.2637 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 -3.8857 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 -3.1883 -3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 -2.1458 -5.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 -2.9854 -5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -1.5044 -4.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -5.2047 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 -1.2683 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -1.4068 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 0.1151 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.2324 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 -0.4806 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 0.3692 -4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 2.3270 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 0.7956 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 1.9211 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 3.2154 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 3.3373 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 5.5411 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3473 5.9895 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 2.9121 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 1.7915 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 1.6048 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 2.7457 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5870 -0.5571 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -0.5960 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6127 -1.5911 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 -5.0241 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0961 -5.1778 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 -3.8787 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8314 -4.7464 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6597 -4.0720 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6401 -3.5056 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7712 -2.9491 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3908 0.3941 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5909 0.2762 -4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3798 -0.1875 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3225 2.8497 -4.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8004 4.4234 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3066 1.9348 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8191 0.8993 -3.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3394 2.0196 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5347 3.8431 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 4.3839 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8556 1.3614 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0511 1.8021 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4882 -0.2951 3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7690 -0.8508 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2266 0.0826 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0634 0.9095 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5467 1.7838 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8139 2.5305 3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8447 2.9558 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3200 1.7958 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4610 -1.5124 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2796 -1.1716 5.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2453 -2.6296 5.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5383 -1.5051 8.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4638 -0.3079 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6641 4.7824 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 -2.6801 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 -6.3427 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -6.3926 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 -6.6630 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -8.3959 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 -9.1467 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -6.4053 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 -5.8406 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -6.3367 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -8.7540 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 -6.7037 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5581 -7.8962 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -8.8588 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 -10.1076 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 -9.2012 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9380 -10.0435 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 -7.2835 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5012 4.5423 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 6.2486 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 6.5176 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 6.5927 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 8.7118 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 11.1343 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 12.3977 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 12.0548 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 9.8164 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 7.9249 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 3.9379 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -1.1486 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
6 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 2 0
15 17 1 0
17 18 2 0
18 19 1 0
17 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
13 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
36 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 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
72 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 2 0
98100 1 0
86101 1 0
101102 1 0
102103 2 0
82104 1 0
104105 1 0
105106 2 0
64107 1 0
107108 1 0
108109 2 0
108110 1 0
110111 1 0
111112 1 0
112113 2 0
112114 1 0
114115 1 0
115116 1 0
116117 2 0
116118 1 0
118119 1 0
119120 1 0
120121 2 0
120122 1 0
122123 1 0
123124 1 0
124125 1 0
125126 2 0
125127 1 0
122128 1 0
128129 1 0
129130 2 0
52131 1 0
131132 1 0
132133 2 0
132134 1 0
134135 1 0
135136 1 0
136137 2 0
137138 1 0
138139 1 0
139140 2 0
140141 1 0
141142 2 0
142143 1 0
143144 2 0
134145 1 0
145146 1 0
146147 2 0
48148 1 0
148149 2 0
148150 1 0
146 2 1 0
129 32 1 0
144136 1 0
150 43 1 0
105 56 1 0
144139 1 0
102 68 1 0
78 74 1 0
93 89 1 0
1151 1 0
1152 1 0
3153 1 0
6154 1 6
7155 1 1
8156 1 0
8157 1 0
8158 1 0
9159 1 0
9160 1 0
9161 1 0
10162 1 0
13163 1 6
14164 1 0
18165 1 0
19166 1 0
19167 1 0
19168 1 0
20169 1 0
23170 1 6
24171 1 0
24172 1 0
25173 1 1
26174 1 0
26175 1 0
26176 1 0
27177 1 0
27178 1 0
28179 1 0
28180 1 0
28181 1 0
29182 1 0
29183 1 0
31184 1 0
31185 1 0
32186 1 6
33187 1 0
36188 1 1
37189 1 1
38190 1 0
38191 1 0
38192 1 0
39193 1 0
40194 1 0
43195 1 6
44196 1 0
44197 1 0
46198 1 0
46199 1 0
47200 1 0
47201 1 0
48202 1 1
49203 1 0
52204 1 1
53205 1 0
53206 1 0
55207 1 0
55208 1 0
56209 1 1
57210 1 0
60211 1 0
60212 1 0
61213 1 0
64214 1 6
65215 1 0
65216 1 0
67217 1 0
67218 1 0
68219 1 1
69220 1 0
72221 1 1
73222 1 0
73223 1 0
75224 1 0
77225 1 0
78226 1 0
79227 1 0
82228 1 1
83229 1 0
83230 1 0
85231 1 0
85232 1 0
86233 1 1
90234 1 0
90235 1 0
91236 1 0
91237 1 0
92238 1 0
92239 1 0
93240 1 1
96241 1 0
97242 1 0
97243 1 0
100244 1 0
101245 1 0
104246 1 0
107247 1 0
110248 1 0
110249 1 0
111250 1 0
114251 1 0
114252 1 0
115253 1 0
118254 1 0
118255 1 0
119256 1 0
122257 1 6
123258 1 0
123259 1 0
124260 1 0
124261 1 0
127262 1 0
128263 1 0
131264 1 0
134265 1 1
135266 1 0
135267 1 0
137268 1 0
138269 1 0
140270 1 0
141271 1 0
142272 1 0
143273 1 0
145274 1 0
150275 1 0
M END
3D SDF for NP0007046 (Planosporicin)
Mrv1652307012119083D
275283 0 0 0 0 999 V2000
4.0226 4.7122 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 4.4602 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 4.7302 -0.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 3.8152 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 4.0504 1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 2.6007 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9100 2.5996 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5479 3.8139 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 1.3860 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 1.4633 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1544 0.2959 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -0.4325 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4882 -0.1840 0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3377 -0.4916 1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7152 -0.2423 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2220 0.2504 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 -0.5222 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2718 -1.0143 3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2846 -1.2651 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0149 -0.2797 2.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 1.0229 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7225 2.0215 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9309 1.2298 1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2252 2.6259 1.5146 N 0 0 2 0 0 0 0 0 0 0 0 0
15.7156 0.6357 2.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2076 0.8302 2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2814 1.2065 4.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4733 2.7106 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4299 -1.5124 -0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1502 -2.6065 0.1716 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6694 -4.3073 0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7746 -5.1760 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6087 -4.6824 -2.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9670 -3.5065 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6185 -2.6067 -3.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -3.1149 -2.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 -3.2893 -3.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5241 -2.4501 -4.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -4.6351 -4.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.7967 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -1.0606 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -0.6487 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -0.6563 -1.9666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4982 0.5431 -2.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0545 1.2420 -3.6413 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 0.5272 -3.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2940 1.4278 -2.2203 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5669 1.8216 -0.9695 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0007 3.1270 -1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 4.3059 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 5.4076 -1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 4.3649 0.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3330 5.1163 0.7780 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7516 4.1006 1.1690 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 2.7224 0.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4526 2.4203 -0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4620 1.9704 -1.6913 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 0.6603 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1611 0.4287 -3.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 -0.5813 -1.3993 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6520 -1.7547 -2.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -3.0216 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -3.4585 -3.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 -3.9758 -1.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7517 -4.1298 -0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1512 -3.0565 -0.2561 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.6655 -3.8589 -0.8457 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7873 -2.7962 -0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1097 -2.2526 -1.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8338 -1.1282 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0910 -1.2119 -3.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2759 0.3055 -2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6256 0.5165 -2.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1523 1.8767 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9128 2.9004 -3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5655 4.0094 -3.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1967 3.7248 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9383 2.4252 -1.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2922 1.2390 -2.7920 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9056 2.4657 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 3.4300 -3.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6154 2.8456 -0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8859 3.4713 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8492 2.4435 0.7506 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.9622 1.3882 1.8607 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4210 -0.0559 1.8963 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7870 -0.2714 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9050 -1.1064 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9749 0.3112 1.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3145 0.0831 1.3022 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1665 1.2431 1.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2928 2.1391 2.5003 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1860 1.2041 2.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6691 0.5018 4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0104 1.2255 5.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7439 -0.9070 4.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2335 -1.5200 5.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3693 -1.1352 6.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3825 -0.3706 6.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6434 -1.6234 7.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4118 -0.8503 1.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3798 -2.1044 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7687 -2.9932 1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5271 3.8328 -0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 3.6295 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8692 4.6133 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 -3.7038 -0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -4.6872 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 -4.3353 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -6.1137 0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8250 -6.9547 -0.7515 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 -8.1075 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 -9.1119 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 -8.2326 1.1525 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0561 -7.0374 1.6122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -6.6211 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -6.2164 2.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 -6.6195 -0.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2183 -7.9362 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -8.2097 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 -9.1440 -2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 -7.4392 -1.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6186 -8.3977 -2.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8121 -9.5612 -1.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8832 -10.4150 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 -11.1857 -2.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1960 -10.3923 -1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8258 -6.7810 -0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 -5.5724 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -4.7310 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 4.9345 1.9568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 5.8738 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 7.0114 2.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 5.8493 1.5830 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6302 6.7737 0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4808 8.2164 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 9.0202 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 10.2818 1.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 10.3539 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 11.4199 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 11.2327 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 9.9491 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 8.9177 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 9.0787 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 4.5223 1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 3.9423 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 2.7933 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 0.7876 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 0.9199 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -0.2788 -0.9542 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 4.5387 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 5.1291 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 5.7706 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 2.4331 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 2.5786 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 4.6112 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 4.1190 -3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5281 3.5133 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6281 1.3746 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3171 1.4850 -3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 0.4595 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 1.4838 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0758 0.4769 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9187 -0.8789 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2506 -1.2323 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2806 -1.4341 4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9836 -2.1269 5.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3109 -0.3423 5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0620 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2050 0.6469 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3278 3.1052 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9169 2.6992 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5360 -0.4537 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4974 1.8640 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4838 0.1755 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7046 0.4047 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2244 0.9093 4.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8745 0.6794 4.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5995 2.9616 5.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3716 3.0077 3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 3.1936 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3449 -1.3533 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4194 -2.0469 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7303 -4.4110 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6447 -4.7738 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3891 -6.1390 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0267 -5.2637 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 -3.8857 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 -3.1883 -3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 -2.1458 -5.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 -2.9854 -5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -1.5044 -4.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -5.2047 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 -1.2683 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -1.4068 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 0.1151 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.2324 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 -0.4806 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 0.3692 -4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 2.3270 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 0.7956 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 1.9211 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 3.2154 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 3.3373 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 5.5411 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3473 5.9895 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 2.9121 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 1.7915 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 1.6048 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 2.7457 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5870 -0.5571 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -0.5960 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6127 -1.5911 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 -5.0241 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0961 -5.1778 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 -3.8787 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8314 -4.7464 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6597 -4.0720 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6401 -3.5056 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7712 -2.9491 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3908 0.3941 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5909 0.2762 -4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3798 -0.1875 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3225 2.8497 -4.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8004 4.4234 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3066 1.9348 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8191 0.8993 -3.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3394 2.0196 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5347 3.8431 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 4.3839 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8556 1.3614 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0511 1.8021 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4882 -0.2951 3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7690 -0.8508 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2266 0.0826 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0634 0.9095 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5467 1.7838 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8139 2.5305 3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8447 2.9558 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3200 1.7958 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4610 -1.5124 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2796 -1.1716 5.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2453 -2.6296 5.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5383 -1.5051 8.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4638 -0.3079 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6641 4.7824 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 -2.6801 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 -6.3427 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -6.3926 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 -6.6630 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -8.3959 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 -9.1467 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -6.4053 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 -5.8406 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -6.3367 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -8.7540 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 -6.7037 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5581 -7.8962 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -8.8588 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 -10.1076 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 -9.2012 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9380 -10.0435 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 -7.2835 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5012 4.5423 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 6.2486 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 6.5176 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 6.5927 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 8.7118 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 11.1343 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 12.3977 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 12.0548 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 9.8164 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 7.9249 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 3.9379 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -1.1486 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
6 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 2 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
13 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
36 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 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 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 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
72 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
86101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
82104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
64107 1 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
122128 1 0 0 0 0
128129 1 0 0 0 0
129130 2 0 0 0 0
52131 1 0 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 2 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 2 0 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
142143 1 0 0 0 0
143144 2 0 0 0 0
134145 1 0 0 0 0
145146 1 0 0 0 0
146147 2 0 0 0 0
48148 1 0 0 0 0
148149 2 0 0 0 0
148150 1 0 0 0 0
146 2 1 0 0 0 0
129 32 1 0 0 0 0
144136 1 0 0 0 0
150 43 1 0 0 0 0
105 56 1 0 0 0 0
144139 1 0 0 0 0
102 68 1 0 0 0 0
78 74 1 0 0 0 0
93 89 1 0 0 0 0
1151 1 0 0 0 0
1152 1 0 0 0 0
3153 1 0 0 0 0
6154 1 6 0 0 0
7155 1 1 0 0 0
8156 1 0 0 0 0
8157 1 0 0 0 0
8158 1 0 0 0 0
9159 1 0 0 0 0
9160 1 0 0 0 0
9161 1 0 0 0 0
10162 1 0 0 0 0
13163 1 6 0 0 0
14164 1 0 0 0 0
18165 1 0 0 0 0
19166 1 0 0 0 0
19167 1 0 0 0 0
19168 1 0 0 0 0
20169 1 0 0 0 0
23170 1 6 0 0 0
24171 1 0 0 0 0
24172 1 0 0 0 0
25173 1 1 0 0 0
26174 1 0 0 0 0
26175 1 0 0 0 0
26176 1 0 0 0 0
27177 1 0 0 0 0
27178 1 0 0 0 0
28179 1 0 0 0 0
28180 1 0 0 0 0
28181 1 0 0 0 0
29182 1 0 0 0 0
29183 1 0 0 0 0
31184 1 0 0 0 0
31185 1 0 0 0 0
32186 1 6 0 0 0
33187 1 0 0 0 0
36188 1 1 0 0 0
37189 1 1 0 0 0
38190 1 0 0 0 0
38191 1 0 0 0 0
38192 1 0 0 0 0
39193 1 0 0 0 0
40194 1 0 0 0 0
43195 1 6 0 0 0
44196 1 0 0 0 0
44197 1 0 0 0 0
46198 1 0 0 0 0
46199 1 0 0 0 0
47200 1 0 0 0 0
47201 1 0 0 0 0
48202 1 1 0 0 0
49203 1 0 0 0 0
52204 1 1 0 0 0
53205 1 0 0 0 0
53206 1 0 0 0 0
55207 1 0 0 0 0
55208 1 0 0 0 0
56209 1 1 0 0 0
57210 1 0 0 0 0
60211 1 0 0 0 0
60212 1 0 0 0 0
61213 1 0 0 0 0
64214 1 6 0 0 0
65215 1 0 0 0 0
65216 1 0 0 0 0
67217 1 0 0 0 0
67218 1 0 0 0 0
68219 1 1 0 0 0
69220 1 0 0 0 0
72221 1 1 0 0 0
73222 1 0 0 0 0
73223 1 0 0 0 0
75224 1 0 0 0 0
77225 1 0 0 0 0
78226 1 0 0 0 0
79227 1 0 0 0 0
82228 1 1 0 0 0
83229 1 0 0 0 0
83230 1 0 0 0 0
85231 1 0 0 0 0
85232 1 0 0 0 0
86233 1 1 0 0 0
90234 1 0 0 0 0
90235 1 0 0 0 0
91236 1 0 0 0 0
91237 1 0 0 0 0
92238 1 0 0 0 0
92239 1 0 0 0 0
93240 1 1 0 0 0
96241 1 0 0 0 0
97242 1 0 0 0 0
97243 1 0 0 0 0
100244 1 0 0 0 0
101245 1 0 0 0 0
104246 1 0 0 0 0
107247 1 0 0 0 0
110248 1 0 0 0 0
110249 1 0 0 0 0
111250 1 0 0 0 0
114251 1 0 0 0 0
114252 1 0 0 0 0
115253 1 0 0 0 0
118254 1 0 0 0 0
118255 1 0 0 0 0
119256 1 0 0 0 0
122257 1 6 0 0 0
123258 1 0 0 0 0
123259 1 0 0 0 0
124260 1 0 0 0 0
124261 1 0 0 0 0
127262 1 0 0 0 0
128263 1 0 0 0 0
131264 1 0 0 0 0
134265 1 1 0 0 0
135266 1 0 0 0 0
135267 1 0 0 0 0
137268 1 0 0 0 0
138269 1 0 0 0 0
140270 1 0 0 0 0
141271 1 0 0 0 0
142272 1 0 0 0 0
143273 1 0 0 0 0
145274 1 0 0 0 0
150275 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007046
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]2([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@@]4([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]6([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])SC5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C5=C([H])N([H])C7=C([H])C([H])=C([H])C([H])=C57)C([H])([H])SC4([H])[H])C([H])([H])C([H])([H])SC6([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])SC3([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C2=C([H])N=C([H])N2[H])C([H])([H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C90H125N27O28S5/c1-8-41(5)69(91)87(142)103-47(9-2)75(130)108-60-37-149-36-59-81(136)104-49(16-17-67(123)124)73(128)96-26-64(120)94-25-63(119)95-27-65(121)101-53-31-147-34-58-83(138)114-61(90(145)117-19-12-15-62(117)86(141)98-29-68(125)126)38-150-35-57(82(137)107-52(78(133)111-58)22-45-24-92-39-99-45)112-79(134)54(102-66(122)28-97-74(53)129)32-148-33-56(80(135)105-50-18-20-146-30-55(109-76(50)131)85(140)116-71(43(7)118)89(144)113-59)110-77(132)51(21-44-23-93-48-14-11-10-13-46(44)48)106-72(127)42(6)100-88(143)70(40(3)4)115-84(60)139/h9-11,13-14,23-24,39-41,43,49-62,69-71,93,118H,6,8,12,15-22,25-38,91H2,1-5,7H3,(H,92,99)(H,94,120)(H,95,119)(H,96,128)(H,97,129)(H,98,141)(H,100,143)(H,101,121)(H,102,122)(H,103,142)(H,104,136)(H,105,135)(H,106,127)(H,107,137)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,144)(H,114,138)(H,115,139)(H,116,140)(H,123,124)(H,125,126)/b47-9-/t41-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-/m0/s1
> <INCHI_KEY>
LEODRKCPDOGTPF-BGZBNVMXSA-N
> <FORMULA>
C90H125N27O28S5
> <MOLECULAR_WEIGHT>
2193.45
> <EXACT_MASS>
2191.779092363
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
275
> <JCHEM_AVERAGE_POLARIZABILITY>
222.18345103197868
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
28
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[(2Z)-2-[(2S,3S)-2-amino-3-methylpentanamido]but-2-enamido]-12-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-[(1H-imidazol-5-yl)methyl]-47-[(1H-indol-3-yl)methyl]-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-(propan-2-yl)-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5^{5,19}.5^{8,15}.2^{52,57}]tetraheptacontan-31-yl]propanoic acid
> <JCHEM_LOGP>
-18.532118738079493
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.8134454186923836
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.202439170487312
> <JCHEM_PKA_STRONGEST_BASIC>
8.205987769262283
> <JCHEM_POLAR_SURFACE_AREA>
825.83
> <JCHEM_REFRACTIVITY>
536.7068000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[(2Z)-2-[(2S,3S)-2-amino-3-methylpentanamido]but-2-enamido]-12-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-(3H-imidazol-4-ylmethyl)-47-(1H-indol-3-ylmethyl)-41-isopropyl-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5^{5,19}.5^{8,15}.2^{52,57}]tetraheptacontan-31-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007046 (Planosporicin)
RDKit 3D
275283 0 0 0 0 0 0 0 0999 V2000
4.0226 4.7122 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 4.4602 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 4.7302 -0.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 3.8152 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 4.0504 1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 2.6007 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9100 2.5996 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5479 3.8139 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 1.3860 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 1.4633 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1544 0.2959 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -0.4325 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4882 -0.1840 0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3377 -0.4916 1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7152 -0.2423 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2220 0.2504 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 -0.5222 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2718 -1.0143 3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2846 -1.2651 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0149 -0.2797 2.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 1.0229 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7225 2.0215 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9309 1.2298 1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2252 2.6259 1.5146 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7156 0.6357 2.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2076 0.8302 2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2814 1.2065 4.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4733 2.7106 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4299 -1.5124 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1502 -2.6065 0.1716 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6694 -4.3073 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7746 -5.1760 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6087 -4.6824 -2.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9670 -3.5065 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6185 -2.6067 -3.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -3.1149 -2.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 -3.2893 -3.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5241 -2.4501 -4.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -4.6351 -4.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.7967 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -1.0606 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -0.6487 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -0.6563 -1.9666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4982 0.5431 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 1.2420 -3.6413 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 0.5272 -3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 1.4278 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 1.8216 -0.9695 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0007 3.1270 -1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 4.3059 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 5.4076 -1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 4.3649 0.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3330 5.1163 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 4.1006 1.1690 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 2.7224 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4526 2.4203 -0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4620 1.9704 -1.6913 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 0.6603 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1611 0.4287 -3.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 -0.5813 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6520 -1.7547 -2.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -3.0216 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -3.4585 -3.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 -3.9758 -1.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7517 -4.1298 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1512 -3.0565 -0.2561 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.6655 -3.8589 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7873 -2.7962 -0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1097 -2.2526 -1.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8338 -1.1282 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0910 -1.2119 -3.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2759 0.3055 -2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6256 0.5165 -2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1523 1.8767 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9128 2.9004 -3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5655 4.0094 -3.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1967 3.7248 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9383 2.4252 -1.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2922 1.2390 -2.7920 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9056 2.4657 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 3.4300 -3.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6154 2.8456 -0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8859 3.4713 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8492 2.4435 0.7506 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.9622 1.3882 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4210 -0.0559 1.8963 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7870 -0.2714 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9050 -1.1064 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9749 0.3112 1.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3145 0.0831 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1665 1.2431 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2928 2.1391 2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1860 1.2041 2.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6691 0.5018 4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0104 1.2255 5.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7439 -0.9070 4.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2335 -1.5200 5.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3693 -1.1352 6.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3825 -0.3706 6.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6434 -1.6234 7.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4118 -0.8503 1.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3798 -2.1044 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7687 -2.9932 1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5271 3.8328 -0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 3.6295 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8692 4.6133 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 -3.7038 -0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -4.6872 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 -4.3353 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -6.1137 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 -6.9547 -0.7515 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 -8.1075 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 -9.1119 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 -8.2326 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -7.0374 1.6122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -6.6211 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -6.2164 2.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 -6.6195 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -7.9362 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -8.2097 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 -9.1440 -2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 -7.4392 -1.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6186 -8.3977 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8121 -9.5612 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 -10.4150 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 -11.1857 -2.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1960 -10.3923 -1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8258 -6.7810 -0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 -5.5724 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -4.7310 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 4.9345 1.9568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 5.8738 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 7.0114 2.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 5.8493 1.5830 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6302 6.7737 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 8.2164 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 9.0202 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 10.2818 1.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 10.3539 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 11.4199 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 11.2327 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 9.9491 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 8.9177 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 9.0787 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 4.5223 1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 3.9423 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 2.7933 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 0.7876 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 0.9199 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -0.2788 -0.9542 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 4.5387 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 5.1291 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 5.7706 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 2.4331 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 2.5786 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 4.6112 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 4.1190 -3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5281 3.5133 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6281 1.3746 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3171 1.4850 -3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 0.4595 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 1.4838 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0758 0.4769 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9187 -0.8789 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2506 -1.2323 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2806 -1.4341 4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9836 -2.1269 5.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3109 -0.3423 5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0620 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2050 0.6469 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3278 3.1052 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9169 2.6992 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5360 -0.4537 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4974 1.8640 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4838 0.1755 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7046 0.4047 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2244 0.9093 4.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8745 0.6794 4.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5995 2.9616 5.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3716 3.0077 3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 3.1936 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3449 -1.3533 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4194 -2.0469 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7303 -4.4110 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6447 -4.7738 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3891 -6.1390 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0267 -5.2637 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 -3.8857 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 -3.1883 -3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 -2.1458 -5.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 -2.9854 -5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -1.5044 -4.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -5.2047 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 -1.2683 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -1.4068 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 0.1151 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.2324 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 -0.4806 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 0.3692 -4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 2.3270 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 0.7956 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 1.9211 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 3.2154 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 3.3373 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 5.5411 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3473 5.9895 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 2.9121 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 1.7915 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 1.6048 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 2.7457 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5870 -0.5571 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -0.5960 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6127 -1.5911 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 -5.0241 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0961 -5.1778 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 -3.8787 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8314 -4.7464 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6597 -4.0720 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6401 -3.5056 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7712 -2.9491 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3908 0.3941 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5909 0.2762 -4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3798 -0.1875 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3225 2.8497 -4.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8004 4.4234 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3066 1.9348 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8191 0.8993 -3.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3394 2.0196 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5347 3.8431 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 4.3839 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8556 1.3614 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0511 1.8021 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4882 -0.2951 3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7690 -0.8508 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2266 0.0826 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0634 0.9095 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5467 1.7838 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8139 2.5305 3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8447 2.9558 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3200 1.7958 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4610 -1.5124 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2796 -1.1716 5.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2453 -2.6296 5.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5383 -1.5051 8.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4638 -0.3079 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6641 4.7824 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 -2.6801 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 -6.3427 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -6.3926 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 -6.6630 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -8.3959 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 -9.1467 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -6.4053 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 -5.8406 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -6.3367 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -8.7540 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 -6.7037 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5581 -7.8962 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -8.8588 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 -10.1076 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 -9.2012 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9380 -10.0435 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 -7.2835 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5012 4.5423 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 6.2486 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 6.5176 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 6.5927 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 8.7118 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 11.1343 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 12.3977 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 12.0548 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 9.8164 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 7.9249 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 3.9379 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -1.1486 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
6 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 2 0
15 17 1 0
17 18 2 0
18 19 1 0
17 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
13 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
36 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 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
72 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 2 0
98100 1 0
86101 1 0
101102 1 0
102103 2 0
82104 1 0
104105 1 0
105106 2 0
64107 1 0
107108 1 0
108109 2 0
108110 1 0
110111 1 0
111112 1 0
112113 2 0
112114 1 0
114115 1 0
115116 1 0
116117 2 0
116118 1 0
118119 1 0
119120 1 0
120121 2 0
120122 1 0
122123 1 0
123124 1 0
124125 1 0
125126 2 0
125127 1 0
122128 1 0
128129 1 0
129130 2 0
52131 1 0
131132 1 0
132133 2 0
132134 1 0
134135 1 0
135136 1 0
136137 2 0
137138 1 0
138139 1 0
139140 2 0
140141 1 0
141142 2 0
142143 1 0
143144 2 0
134145 1 0
145146 1 0
146147 2 0
48148 1 0
148149 2 0
148150 1 0
146 2 1 0
129 32 1 0
144136 1 0
150 43 1 0
105 56 1 0
144139 1 0
102 68 1 0
78 74 1 0
93 89 1 0
1151 1 0
1152 1 0
3153 1 0
6154 1 6
7155 1 1
8156 1 0
8157 1 0
8158 1 0
9159 1 0
9160 1 0
9161 1 0
10162 1 0
13163 1 6
14164 1 0
18165 1 0
19166 1 0
19167 1 0
19168 1 0
20169 1 0
23170 1 6
24171 1 0
24172 1 0
25173 1 1
26174 1 0
26175 1 0
26176 1 0
27177 1 0
27178 1 0
28179 1 0
28180 1 0
28181 1 0
29182 1 0
29183 1 0
31184 1 0
31185 1 0
32186 1 6
33187 1 0
36188 1 1
37189 1 1
38190 1 0
38191 1 0
38192 1 0
39193 1 0
40194 1 0
43195 1 6
44196 1 0
44197 1 0
46198 1 0
46199 1 0
47200 1 0
47201 1 0
48202 1 1
49203 1 0
52204 1 1
53205 1 0
53206 1 0
55207 1 0
55208 1 0
56209 1 1
57210 1 0
60211 1 0
60212 1 0
61213 1 0
64214 1 6
65215 1 0
65216 1 0
67217 1 0
67218 1 0
68219 1 1
69220 1 0
72221 1 1
73222 1 0
73223 1 0
75224 1 0
77225 1 0
78226 1 0
79227 1 0
82228 1 1
83229 1 0
83230 1 0
85231 1 0
85232 1 0
86233 1 1
90234 1 0
90235 1 0
91236 1 0
91237 1 0
92238 1 0
92239 1 0
93240 1 1
96241 1 0
97242 1 0
97243 1 0
100244 1 0
101245 1 0
104246 1 0
107247 1 0
110248 1 0
110249 1 0
111250 1 0
114251 1 0
114252 1 0
115253 1 0
118254 1 0
118255 1 0
119256 1 0
122257 1 6
123258 1 0
123259 1 0
124260 1 0
124261 1 0
127262 1 0
128263 1 0
131264 1 0
134265 1 1
135266 1 0
135267 1 0
137268 1 0
138269 1 0
140270 1 0
141271 1 0
142272 1 0
143273 1 0
145274 1 0
150275 1 0
M END
PDB for NP0007046 (Planosporicin)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 4.023 4.712 -1.875 0.00 0.00 C+0 HETATM 2 C UNK 0 4.376 4.460 -0.605 0.00 0.00 C+0 HETATM 3 N UNK 0 5.728 4.730 -0.213 0.00 0.00 N+0 HETATM 4 C UNK 0 6.685 3.815 0.302 0.00 0.00 C+0 HETATM 5 O UNK 0 7.153 4.050 1.445 0.00 0.00 O+0 HETATM 6 C UNK 0 7.196 2.601 -0.380 0.00 0.00 C+0 HETATM 7 C UNK 0 6.910 2.600 -1.854 0.00 0.00 C+0 HETATM 8 C UNK 0 7.548 3.814 -2.514 0.00 0.00 C+0 HETATM 9 C UNK 0 7.523 1.386 -2.541 0.00 0.00 C+0 HETATM 10 N UNK 0 6.517 1.463 0.216 0.00 0.00 N+0 HETATM 11 C UNK 0 7.154 0.296 0.701 0.00 0.00 C+0 HETATM 12 O UNK 0 6.504 -0.433 1.538 0.00 0.00 O+0 HETATM 13 C UNK 0 8.488 -0.184 0.356 0.00 0.00 C+0 HETATM 14 N UNK 0 9.338 -0.492 1.493 0.00 0.00 N+0 HETATM 15 C UNK 0 10.715 -0.242 1.393 0.00 0.00 C+0 HETATM 16 O UNK 0 11.222 0.250 0.319 0.00 0.00 O+0 HETATM 17 C UNK 0 11.636 -0.522 2.479 0.00 0.00 C+0 HETATM 18 C UNK 0 11.272 -1.014 3.637 0.00 0.00 C+0 HETATM 19 C UNK 0 12.285 -1.265 4.683 0.00 0.00 C+0 HETATM 20 N UNK 0 13.015 -0.280 2.264 0.00 0.00 N+0 HETATM 21 C UNK 0 13.476 1.023 1.975 0.00 0.00 C+0 HETATM 22 O UNK 0 12.723 2.022 1.900 0.00 0.00 O+0 HETATM 23 C UNK 0 14.931 1.230 1.745 0.00 0.00 C+0 HETATM 24 N UNK 0 15.225 2.626 1.515 0.00 0.00 N+0 HETATM 25 C UNK 0 15.716 0.636 2.897 0.00 0.00 C+0 HETATM 26 C UNK 0 17.208 0.830 2.681 0.00 0.00 C+0 HETATM 27 C UNK 0 15.281 1.206 4.228 0.00 0.00 C+0 HETATM 28 C UNK 0 15.473 2.711 4.308 0.00 0.00 C+0 HETATM 29 C UNK 0 8.430 -1.512 -0.433 0.00 0.00 C+0 HETATM 30 S UNK 0 7.150 -2.607 0.172 0.00 0.00 S+0 HETATM 31 C UNK 0 7.669 -4.307 0.030 0.00 0.00 C+0 HETATM 32 C UNK 0 6.775 -5.176 -0.837 0.00 0.00 C+0 HETATM 33 N UNK 0 6.609 -4.682 -2.180 0.00 0.00 N+0 HETATM 34 C UNK 0 5.967 -3.506 -2.590 0.00 0.00 C+0 HETATM 35 O UNK 0 6.619 -2.607 -3.248 0.00 0.00 O+0 HETATM 36 C UNK 0 4.546 -3.115 -2.364 0.00 0.00 C+0 HETATM 37 C UNK 0 3.882 -3.289 -3.717 0.00 0.00 C+0 HETATM 38 C UNK 0 4.524 -2.450 -4.799 0.00 0.00 C+0 HETATM 39 O UNK 0 4.084 -4.635 -4.073 0.00 0.00 O+0 HETATM 40 N UNK 0 4.489 -1.797 -1.831 0.00 0.00 N+0 HETATM 41 C UNK 0 3.419 -1.061 -1.298 0.00 0.00 C+0 HETATM 42 O UNK 0 3.476 -0.649 -0.066 0.00 0.00 O+0 HETATM 43 C UNK 0 2.161 -0.656 -1.967 0.00 0.00 C+0 HETATM 44 C UNK 0 2.498 0.543 -2.863 0.00 0.00 C+0 HETATM 45 S UNK 0 1.054 1.242 -3.641 0.00 0.00 S+0 HETATM 46 C UNK 0 -0.500 0.527 -3.135 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.294 1.428 -2.220 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.567 1.822 -0.970 0.00 0.00 C+0 HETATM 49 N UNK 0 -0.001 3.127 -1.117 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.433 4.306 -0.428 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.315 5.408 -1.067 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.986 4.365 0.910 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.333 5.116 0.778 0.00 0.00 C+0 HETATM 54 S UNK 0 -3.752 4.101 1.169 0.00 0.00 S+0 HETATM 55 C UNK 0 -4.032 2.722 0.091 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.453 2.420 -0.295 0.00 0.00 C+0 HETATM 57 N UNK 0 -5.462 1.970 -1.691 0.00 0.00 N+0 HETATM 58 C UNK 0 -5.609 0.660 -2.136 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.161 0.429 -3.265 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.166 -0.581 -1.399 0.00 0.00 C+0 HETATM 61 N UNK 0 -5.652 -1.755 -2.076 0.00 0.00 N+0 HETATM 62 C UNK 0 -5.079 -3.022 -2.220 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.823 -3.458 -3.416 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.710 -3.976 -1.151 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.752 -4.130 -0.072 0.00 0.00 C+0 HETATM 66 S UNK 0 -7.151 -3.057 -0.256 0.00 0.00 S+0 HETATM 67 C UNK 0 -8.665 -3.859 -0.846 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.787 -2.796 -0.533 0.00 0.00 C+0 HETATM 69 N UNK 0 -10.110 -2.253 -1.772 0.00 0.00 N+0 HETATM 70 C UNK 0 -9.834 -1.128 -2.511 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.091 -1.212 -3.565 0.00 0.00 O+0 HETATM 72 C UNK 0 -10.276 0.306 -2.307 0.00 0.00 C+0 HETATM 73 C UNK 0 -11.626 0.517 -2.952 0.00 0.00 C+0 HETATM 74 C UNK 0 -12.152 1.877 -2.823 0.00 0.00 C+0 HETATM 75 C UNK 0 -11.913 2.900 -3.737 0.00 0.00 C+0 HETATM 76 N UNK 0 -12.566 4.009 -3.304 0.00 0.00 N+0 HETATM 77 C UNK 0 -13.197 3.725 -2.170 0.00 0.00 C+0 HETATM 78 N UNK 0 -12.938 2.425 -1.887 0.00 0.00 N+0 HETATM 79 N UNK 0 -9.292 1.239 -2.792 0.00 0.00 N+0 HETATM 80 C UNK 0 -8.906 2.466 -2.269 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.776 3.430 -3.120 0.00 0.00 O+0 HETATM 82 C UNK 0 -8.615 2.846 -0.872 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.886 3.471 -0.326 0.00 0.00 C+0 HETATM 84 S UNK 0 -10.849 2.443 0.751 0.00 0.00 S+0 HETATM 85 C UNK 0 -9.962 1.388 1.861 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.421 -0.056 1.896 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.787 -0.271 1.418 0.00 0.00 C+0 HETATM 88 O UNK 0 -11.905 -1.106 0.441 0.00 0.00 O+0 HETATM 89 N UNK 0 -12.975 0.311 1.884 0.00 0.00 N+0 HETATM 90 C UNK 0 -14.315 0.083 1.302 0.00 0.00 C+0 HETATM 91 C UNK 0 -15.166 1.243 1.695 0.00 0.00 C+0 HETATM 92 C UNK 0 -14.293 2.139 2.500 0.00 0.00 C+0 HETATM 93 C UNK 0 -13.186 1.204 2.987 0.00 0.00 C+0 HETATM 94 C UNK 0 -13.669 0.502 4.216 0.00 0.00 C+0 HETATM 95 O UNK 0 -14.010 1.226 5.195 0.00 0.00 O+0 HETATM 96 N UNK 0 -13.744 -0.907 4.280 0.00 0.00 N+0 HETATM 97 C UNK 0 -14.233 -1.520 5.503 0.00 0.00 C+0 HETATM 98 C UNK 0 -13.369 -1.135 6.656 0.00 0.00 C+0 HETATM 99 O UNK 0 -12.383 -0.371 6.515 0.00 0.00 O+0 HETATM 100 O UNK 0 -13.643 -1.623 7.923 0.00 0.00 O+0 HETATM 101 N UNK 0 -9.412 -0.850 1.227 0.00 0.00 N+0 HETATM 102 C UNK 0 -9.380 -2.104 0.652 0.00 0.00 C+0 HETATM 103 O UNK 0 -8.769 -2.993 1.440 0.00 0.00 O+0 HETATM 104 N UNK 0 -7.527 3.833 -0.819 0.00 0.00 N+0 HETATM 105 C UNK 0 -6.275 3.630 -0.189 0.00 0.00 C+0 HETATM 106 O UNK 0 -5.869 4.613 0.518 0.00 0.00 O+0 HETATM 107 N UNK 0 -3.403 -3.704 -0.578 0.00 0.00 N+0 HETATM 108 C UNK 0 -2.438 -4.687 -0.281 0.00 0.00 C+0 HETATM 109 O UNK 0 -1.220 -4.335 -0.261 0.00 0.00 O+0 HETATM 110 C UNK 0 -2.725 -6.114 0.012 0.00 0.00 C+0 HETATM 111 N UNK 0 -1.825 -6.955 -0.752 0.00 0.00 N+0 HETATM 112 C UNK 0 -1.190 -8.107 -0.266 0.00 0.00 C+0 HETATM 113 O UNK 0 -0.973 -9.112 -1.009 0.00 0.00 O+0 HETATM 114 C UNK 0 -0.723 -8.233 1.153 0.00 0.00 C+0 HETATM 115 N UNK 0 -0.056 -7.037 1.612 0.00 0.00 N+0 HETATM 116 C UNK 0 1.241 -6.621 1.218 0.00 0.00 C+0 HETATM 117 O UNK 0 2.067 -6.216 2.091 0.00 0.00 O+0 HETATM 118 C UNK 0 1.732 -6.620 -0.190 0.00 0.00 C+0 HETATM 119 N UNK 0 2.218 -7.936 -0.540 0.00 0.00 N+0 HETATM 120 C UNK 0 3.245 -8.210 -1.469 0.00 0.00 C+0 HETATM 121 O UNK 0 3.116 -9.144 -2.300 0.00 0.00 O+0 HETATM 122 C UNK 0 4.537 -7.439 -1.545 0.00 0.00 C+0 HETATM 123 C UNK 0 5.619 -8.398 -2.006 0.00 0.00 C+0 HETATM 124 C UNK 0 5.812 -9.561 -1.071 0.00 0.00 C+0 HETATM 125 C UNK 0 6.883 -10.415 -1.661 0.00 0.00 C+0 HETATM 126 O UNK 0 6.574 -11.186 -2.594 0.00 0.00 O+0 HETATM 127 O UNK 0 8.196 -10.392 -1.224 0.00 0.00 O+0 HETATM 128 N UNK 0 4.826 -6.781 -0.303 0.00 0.00 N+0 HETATM 129 C UNK 0 5.547 -5.572 -0.147 0.00 0.00 C+0 HETATM 130 O UNK 0 5.071 -4.731 0.693 0.00 0.00 O+0 HETATM 131 N UNK 0 -0.202 4.934 1.957 0.00 0.00 N+0 HETATM 132 C UNK 0 0.824 5.874 2.018 0.00 0.00 C+0 HETATM 133 O UNK 0 0.497 7.011 2.579 0.00 0.00 O+0 HETATM 134 C UNK 0 2.217 5.849 1.583 0.00 0.00 C+0 HETATM 135 C UNK 0 2.630 6.774 0.507 0.00 0.00 C+0 HETATM 136 C UNK 0 2.481 8.216 0.725 0.00 0.00 C+0 HETATM 137 C UNK 0 3.533 9.020 1.183 0.00 0.00 C+0 HETATM 138 N UNK 0 3.102 10.282 1.300 0.00 0.00 N+0 HETATM 139 C UNK 0 1.816 10.354 0.942 0.00 0.00 C+0 HETATM 140 C UNK 0 0.911 11.420 0.868 0.00 0.00 C+0 HETATM 141 C UNK 0 -0.382 11.233 0.439 0.00 0.00 C+0 HETATM 142 C UNK 0 -0.767 9.949 0.079 0.00 0.00 C+0 HETATM 143 C UNK 0 0.126 8.918 0.158 0.00 0.00 C+0 HETATM 144 C UNK 0 1.428 9.079 0.585 0.00 0.00 C+0 HETATM 145 N UNK 0 2.801 4.522 1.446 0.00 0.00 N+0 HETATM 146 C UNK 0 3.335 3.942 0.284 0.00 0.00 C+0 HETATM 147 O UNK 0 2.857 2.793 -0.063 0.00 0.00 O+0 HETATM 148 C UNK 0 0.393 0.788 -0.491 0.00 0.00 C+0 HETATM 149 O UNK 0 0.534 0.920 0.777 0.00 0.00 O+0 HETATM 150 N UNK 0 1.192 -0.279 -0.954 0.00 0.00 N+0 HETATM 151 H UNK 0 3.021 4.539 -2.274 0.00 0.00 H+0 HETATM 152 H UNK 0 4.761 5.129 -2.543 0.00 0.00 H+0 HETATM 153 H UNK 0 6.014 5.771 -0.336 0.00 0.00 H+0 HETATM 154 H UNK 0 8.280 2.433 -0.237 0.00 0.00 H+0 HETATM 155 H UNK 0 5.859 2.579 -2.123 0.00 0.00 H+0 HETATM 156 H UNK 0 7.655 4.611 -1.751 0.00 0.00 H+0 HETATM 157 H UNK 0 6.907 4.119 -3.365 0.00 0.00 H+0 HETATM 158 H UNK 0 8.528 3.513 -2.895 0.00 0.00 H+0 HETATM 159 H UNK 0 8.628 1.375 -2.475 0.00 0.00 H+0 HETATM 160 H UNK 0 7.317 1.485 -3.649 0.00 0.00 H+0 HETATM 161 H UNK 0 7.023 0.460 -2.244 0.00 0.00 H+0 HETATM 162 H UNK 0 5.451 1.484 0.308 0.00 0.00 H+0 HETATM 163 H UNK 0 9.076 0.477 -0.317 0.00 0.00 H+0 HETATM 164 H UNK 0 8.919 -0.879 2.345 0.00 0.00 H+0 HETATM 165 H UNK 0 10.251 -1.232 3.827 0.00 0.00 H+0 HETATM 166 H UNK 0 13.281 -1.434 4.256 0.00 0.00 H+0 HETATM 167 H UNK 0 11.984 -2.127 5.335 0.00 0.00 H+0 HETATM 168 H UNK 0 12.311 -0.342 5.316 0.00 0.00 H+0 HETATM 169 H UNK 0 13.693 -1.062 2.316 0.00 0.00 H+0 HETATM 170 H UNK 0 15.205 0.647 0.825 0.00 0.00 H+0 HETATM 171 H UNK 0 14.328 3.105 1.254 0.00 0.00 H+0 HETATM 172 H UNK 0 15.917 2.699 0.737 0.00 0.00 H+0 HETATM 173 H UNK 0 15.536 -0.454 2.942 0.00 0.00 H+0 HETATM 174 H UNK 0 17.497 1.864 2.478 0.00 0.00 H+0 HETATM 175 H UNK 0 17.484 0.176 1.829 0.00 0.00 H+0 HETATM 176 H UNK 0 17.705 0.405 3.577 0.00 0.00 H+0 HETATM 177 H UNK 0 14.224 0.909 4.388 0.00 0.00 H+0 HETATM 178 H UNK 0 15.874 0.679 5.000 0.00 0.00 H+0 HETATM 179 H UNK 0 15.600 2.962 5.396 0.00 0.00 H+0 HETATM 180 H UNK 0 16.372 3.008 3.751 0.00 0.00 H+0 HETATM 181 H UNK 0 14.595 3.194 3.861 0.00 0.00 H+0 HETATM 182 H UNK 0 8.345 -1.353 -1.513 0.00 0.00 H+0 HETATM 183 H UNK 0 9.419 -2.047 -0.300 0.00 0.00 H+0 HETATM 184 H UNK 0 8.730 -4.411 -0.329 0.00 0.00 H+0 HETATM 185 H UNK 0 7.645 -4.774 1.044 0.00 0.00 H+0 HETATM 186 H UNK 0 7.389 -6.139 -0.920 0.00 0.00 H+0 HETATM 187 H UNK 0 7.027 -5.264 -2.991 0.00 0.00 H+0 HETATM 188 H UNK 0 4.092 -3.886 -1.716 0.00 0.00 H+0 HETATM 189 H UNK 0 2.777 -3.188 -3.685 0.00 0.00 H+0 HETATM 190 H UNK 0 3.716 -2.146 -5.529 0.00 0.00 H+0 HETATM 191 H UNK 0 5.347 -2.985 -5.322 0.00 0.00 H+0 HETATM 192 H UNK 0 4.853 -1.504 -4.323 0.00 0.00 H+0 HETATM 193 H UNK 0 3.301 -5.205 -3.933 0.00 0.00 H+0 HETATM 194 H UNK 0 5.430 -1.268 -1.823 0.00 0.00 H+0 HETATM 195 H UNK 0 1.744 -1.407 -2.662 0.00 0.00 H+0 HETATM 196 H UNK 0 3.164 0.115 -3.679 0.00 0.00 H+0 HETATM 197 H UNK 0 3.079 1.232 -2.244 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.401 -0.481 -2.688 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.131 0.369 -4.046 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.628 2.327 -2.742 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.180 0.796 -1.905 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.341 1.921 -0.161 0.00 0.00 H+0 HETATM 203 H UNK 0 0.805 3.215 -1.802 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.315 3.337 1.250 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.463 5.541 -0.238 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.347 5.989 1.473 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.479 2.912 -0.881 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.594 1.792 0.567 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.809 1.605 0.386 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.346 2.746 -2.414 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.587 -0.557 -0.356 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.067 -0.596 -1.330 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.613 -1.591 -2.540 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.599 -5.024 -1.581 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.096 -5.178 0.045 0.00 0.00 H+0 HETATM 216 H UNK 0 -5.253 -3.879 0.905 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.831 -4.746 -0.217 0.00 0.00 H+0 HETATM 218 H UNK 0 -8.660 -4.072 -1.918 0.00 0.00 H+0 HETATM 219 H UNK 0 -10.640 -3.506 -0.207 0.00 0.00 H+0 HETATM 220 H UNK 0 -10.771 -2.949 -2.334 0.00 0.00 H+0 HETATM 221 H UNK 0 -10.391 0.394 -1.224 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.591 0.276 -4.049 0.00 0.00 H+0 HETATM 223 H UNK 0 -12.380 -0.188 -2.542 0.00 0.00 H+0 HETATM 224 H UNK 0 -11.322 2.850 -4.632 0.00 0.00 H+0 HETATM 225 H UNK 0 -13.800 4.423 -1.599 0.00 0.00 H+0 HETATM 226 H UNK 0 -13.307 1.935 -1.063 0.00 0.00 H+0 HETATM 227 H UNK 0 -8.819 0.899 -3.702 0.00 0.00 H+0 HETATM 228 H UNK 0 -8.339 2.020 -0.235 0.00 0.00 H+0 HETATM 229 H UNK 0 -10.535 3.843 -1.152 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.566 4.384 0.257 0.00 0.00 H+0 HETATM 231 H UNK 0 -8.856 1.361 1.686 0.00 0.00 H+0 HETATM 232 H UNK 0 -10.051 1.802 2.886 0.00 0.00 H+0 HETATM 233 H UNK 0 -10.488 -0.295 3.013 0.00 0.00 H+0 HETATM 234 H UNK 0 -14.769 -0.851 1.665 0.00 0.00 H+0 HETATM 235 H UNK 0 -14.227 0.083 0.179 0.00 0.00 H+0 HETATM 236 H UNK 0 -16.063 0.910 2.286 0.00 0.00 H+0 HETATM 237 H UNK 0 -15.547 1.784 0.783 0.00 0.00 H+0 HETATM 238 H UNK 0 -14.814 2.531 3.376 0.00 0.00 H+0 HETATM 239 H UNK 0 -13.845 2.956 1.875 0.00 0.00 H+0 HETATM 240 H UNK 0 -12.320 1.796 3.232 0.00 0.00 H+0 HETATM 241 H UNK 0 -13.461 -1.512 3.499 0.00 0.00 H+0 HETATM 242 H UNK 0 -15.280 -1.172 5.662 0.00 0.00 H+0 HETATM 243 H UNK 0 -14.245 -2.630 5.418 0.00 0.00 H+0 HETATM 244 H UNK 0 -14.538 -1.505 8.361 0.00 0.00 H+0 HETATM 245 H UNK 0 -8.464 -0.308 1.204 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.664 4.782 -1.275 0.00 0.00 H+0 HETATM 247 H UNK 0 -3.182 -2.680 -0.382 0.00 0.00 H+0 HETATM 248 H UNK 0 -2.657 -6.343 1.112 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.766 -6.393 -0.323 0.00 0.00 H+0 HETATM 250 H UNK 0 -1.649 -6.663 -1.736 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.679 -8.396 1.734 0.00 0.00 H+0 HETATM 252 H UNK 0 -0.132 -9.147 1.317 0.00 0.00 H+0 HETATM 253 H UNK 0 -0.566 -6.405 2.297 0.00 0.00 H+0 HETATM 254 H UNK 0 2.516 -5.841 -0.348 0.00 0.00 H+0 HETATM 255 H UNK 0 0.928 -6.337 -0.911 0.00 0.00 H+0 HETATM 256 H UNK 0 1.777 -8.754 -0.068 0.00 0.00 H+0 HETATM 257 H UNK 0 4.378 -6.704 -2.353 0.00 0.00 H+0 HETATM 258 H UNK 0 6.558 -7.896 -2.297 0.00 0.00 H+0 HETATM 259 H UNK 0 5.241 -8.859 -2.974 0.00 0.00 H+0 HETATM 260 H UNK 0 4.871 -10.108 -0.983 0.00 0.00 H+0 HETATM 261 H UNK 0 6.209 -9.201 -0.093 0.00 0.00 H+0 HETATM 262 H UNK 0 8.938 -10.043 -1.817 0.00 0.00 H+0 HETATM 263 H UNK 0 4.431 -7.284 0.560 0.00 0.00 H+0 HETATM 264 H UNK 0 -0.501 4.542 2.939 0.00 0.00 H+0 HETATM 265 H UNK 0 2.805 6.249 2.515 0.00 0.00 H+0 HETATM 266 H UNK 0 2.038 6.518 -0.417 0.00 0.00 H+0 HETATM 267 H UNK 0 3.723 6.593 0.267 0.00 0.00 H+0 HETATM 268 H UNK 0 4.547 8.712 1.418 0.00 0.00 H+0 HETATM 269 H UNK 0 3.647 11.134 1.619 0.00 0.00 H+0 HETATM 270 H UNK 0 1.253 12.398 1.155 0.00 0.00 H+0 HETATM 271 H UNK 0 -1.082 12.055 0.380 0.00 0.00 H+0 HETATM 272 H UNK 0 -1.777 9.816 -0.254 0.00 0.00 H+0 HETATM 273 H UNK 0 -0.175 7.925 -0.112 0.00 0.00 H+0 HETATM 274 H UNK 0 2.812 3.938 2.335 0.00 0.00 H+0 HETATM 275 H UNK 0 1.040 -1.149 -0.348 0.00 0.00 H+0 CONECT 1 2 151 152 CONECT 2 1 3 146 CONECT 3 2 4 153 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 154 CONECT 7 6 8 9 155 CONECT 8 7 156 157 158 CONECT 9 7 159 160 161 CONECT 10 6 11 162 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 29 163 CONECT 14 13 15 164 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 20 CONECT 18 17 19 165 CONECT 19 18 166 167 168 CONECT 20 17 21 169 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 170 CONECT 24 23 171 172 CONECT 25 23 26 27 173 CONECT 26 25 174 175 176 CONECT 27 25 28 177 178 CONECT 28 27 179 180 181 CONECT 29 13 30 182 183 CONECT 30 29 31 CONECT 31 30 32 184 185 CONECT 32 31 33 129 186 CONECT 33 32 34 187 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 188 CONECT 37 36 38 39 189 CONECT 38 37 190 191 192 CONECT 39 37 193 CONECT 40 36 41 194 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 150 195 CONECT 44 43 45 196 197 CONECT 45 44 46 CONECT 46 45 47 198 199 CONECT 47 46 48 200 201 CONECT 48 47 49 148 202 CONECT 49 48 50 203 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 131 204 CONECT 53 52 54 205 206 CONECT 54 53 55 CONECT 55 54 56 207 208 CONECT 56 55 57 105 209 CONECT 57 56 58 210 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 211 212 CONECT 61 60 62 213 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 107 214 CONECT 65 64 66 215 216 CONECT 66 65 67 CONECT 67 66 68 217 218 CONECT 68 67 69 102 219 CONECT 69 68 70 220 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 79 221 CONECT 73 72 74 222 223 CONECT 74 73 75 78 CONECT 75 74 76 224 CONECT 76 75 77 CONECT 77 76 78 225 CONECT 78 77 74 226 CONECT 79 72 80 227 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 104 228 CONECT 83 82 84 229 230 CONECT 84 83 85 CONECT 85 84 86 231 232 CONECT 86 85 87 101 233 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 93 CONECT 90 89 91 234 235 CONECT 91 90 92 236 237 CONECT 92 91 93 238 239 CONECT 93 92 94 89 240 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 241 CONECT 97 96 98 242 243 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 244 CONECT 101 86 102 245 CONECT 102 101 103 68 CONECT 103 102 CONECT 104 82 105 246 CONECT 105 104 106 56 CONECT 106 105 CONECT 107 64 108 247 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 248 249 CONECT 111 110 112 250 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 251 252 CONECT 115 114 116 253 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 254 255 CONECT 119 118 120 256 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 123 128 257 CONECT 123 122 124 258 259 CONECT 124 123 125 260 261 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 262 CONECT 128 122 129 263 CONECT 129 128 130 32 CONECT 130 129 CONECT 131 52 132 264 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 135 145 265 CONECT 135 134 136 266 267 CONECT 136 135 137 144 CONECT 137 136 138 268 CONECT 138 137 139 269 CONECT 139 138 140 144 CONECT 140 139 141 270 CONECT 141 140 142 271 CONECT 142 141 143 272 CONECT 143 142 144 273 CONECT 144 143 136 139 CONECT 145 134 146 274 CONECT 146 145 147 2 CONECT 147 146 CONECT 148 48 149 150 CONECT 149 148 CONECT 150 148 43 275 CONECT 151 1 CONECT 152 1 CONECT 153 3 CONECT 154 6 CONECT 155 7 CONECT 156 8 CONECT 157 8 CONECT 158 8 CONECT 159 9 CONECT 160 9 CONECT 161 9 CONECT 162 10 CONECT 163 13 CONECT 164 14 CONECT 165 18 CONECT 166 19 CONECT 167 19 CONECT 168 19 CONECT 169 20 CONECT 170 23 CONECT 171 24 CONECT 172 24 CONECT 173 25 CONECT 174 26 CONECT 175 26 CONECT 176 26 CONECT 177 27 CONECT 178 27 CONECT 179 28 CONECT 180 28 CONECT 181 28 CONECT 182 29 CONECT 183 29 CONECT 184 31 CONECT 185 31 CONECT 186 32 CONECT 187 33 CONECT 188 36 CONECT 189 37 CONECT 190 38 CONECT 191 38 CONECT 192 38 CONECT 193 39 CONECT 194 40 CONECT 195 43 CONECT 196 44 CONECT 197 44 CONECT 198 46 CONECT 199 46 CONECT 200 47 CONECT 201 47 CONECT 202 48 CONECT 203 49 CONECT 204 52 CONECT 205 53 CONECT 206 53 CONECT 207 55 CONECT 208 55 CONECT 209 56 CONECT 210 57 CONECT 211 60 CONECT 212 60 CONECT 213 61 CONECT 214 64 CONECT 215 65 CONECT 216 65 CONECT 217 67 CONECT 218 67 CONECT 219 68 CONECT 220 69 CONECT 221 72 CONECT 222 73 CONECT 223 73 CONECT 224 75 CONECT 225 77 CONECT 226 78 CONECT 227 79 CONECT 228 82 CONECT 229 83 CONECT 230 83 CONECT 231 85 CONECT 232 85 CONECT 233 86 CONECT 234 90 CONECT 235 90 CONECT 236 91 CONECT 237 91 CONECT 238 92 CONECT 239 92 CONECT 240 93 CONECT 241 96 CONECT 242 97 CONECT 243 97 CONECT 244 100 CONECT 245 101 CONECT 246 104 CONECT 247 107 CONECT 248 110 CONECT 249 110 CONECT 250 111 CONECT 251 114 CONECT 252 114 CONECT 253 115 CONECT 254 118 CONECT 255 118 CONECT 256 119 CONECT 257 122 CONECT 258 123 CONECT 259 123 CONECT 260 124 CONECT 261 124 CONECT 262 127 CONECT 263 128 CONECT 264 131 CONECT 265 134 CONECT 266 135 CONECT 267 135 CONECT 268 137 CONECT 269 138 CONECT 270 140 CONECT 271 141 CONECT 272 142 CONECT 273 143 CONECT 274 145 CONECT 275 150 MASTER 0 0 0 0 0 0 0 0 275 0 566 0 END SMILES for NP0007046 (Planosporicin)[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]2([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@@]4([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]6([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])SC5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C5=C([H])N([H])C7=C([H])C([H])=C([H])C([H])=C57)C([H])([H])SC4([H])[H])C([H])([H])C([H])([H])SC6([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])SC3([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C2=C([H])N=C([H])N2[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0007046 (Planosporicin)InChI=1S/C90H125N27O28S5/c1-8-41(5)69(91)87(142)103-47(9-2)75(130)108-60-37-149-36-59-81(136)104-49(16-17-67(123)124)73(128)96-26-64(120)94-25-63(119)95-27-65(121)101-53-31-147-34-58-83(138)114-61(90(145)117-19-12-15-62(117)86(141)98-29-68(125)126)38-150-35-57(82(137)107-52(78(133)111-58)22-45-24-92-39-99-45)112-79(134)54(102-66(122)28-97-74(53)129)32-148-33-56(80(135)105-50-18-20-146-30-55(109-76(50)131)85(140)116-71(43(7)118)89(144)113-59)110-77(132)51(21-44-23-93-48-14-11-10-13-46(44)48)106-72(127)42(6)100-88(143)70(40(3)4)115-84(60)139/h9-11,13-14,23-24,39-41,43,49-62,69-71,93,118H,6,8,12,15-22,25-38,91H2,1-5,7H3,(H,92,99)(H,94,120)(H,95,119)(H,96,128)(H,97,129)(H,98,141)(H,100,143)(H,101,121)(H,102,122)(H,103,142)(H,104,136)(H,105,135)(H,106,127)(H,107,137)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,144)(H,114,138)(H,115,139)(H,116,140)(H,123,124)(H,125,126)/b47-9-/t41-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-/m0/s1 3D Structure for NP0007046 (Planosporicin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C90H125N27O28S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2193.4500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2191.77909 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[(2Z)-2-[(2S,3S)-2-amino-3-methylpentanamido]but-2-enamido]-12-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-[(1H-imidazol-5-yl)methyl]-47-[(1H-indol-3-yl)methyl]-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-(propan-2-yl)-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5^{5,19}.5^{8,15}.2^{52,57}]tetraheptacontan-31-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[(2Z)-2-[(2S,3S)-2-amino-3-methylpentanamido]but-2-enamido]-12-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-(3H-imidazol-4-ylmethyl)-47-(1H-indol-3-ylmethyl)-41-isopropyl-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5^{5,19}.5^{8,15}.2^{52,57}]tetraheptacontan-31-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](N)C(=O)N\C(=C/C)C(=O)N[C@H]1CSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3CSCC[C@H](NC(=O)[C@H](CSC[C@@H]4NC(=O)CNC(=O)[C@H](CSC[C@@H]5NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CSC[C@H](NC5=O)C(=O)N5CCC[C@H]5C(=O)NCC(O)=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(O)=O)NC2=O)NC(=O)[C@H](CC2=CNC4=CC=CC=C24)NC(=O)C(=C)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N3)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H125N27O28S5/c1-8-41(5)69(91)87(142)103-47(9-2)75(130)108-60-37-149-36-59-81(136)104-49(16-17-67(123)124)73(128)96-26-64(120)94-25-63(119)95-27-65(121)101-53-31-147-34-58-83(138)114-61(90(145)117-19-12-15-62(117)86(141)98-29-68(125)126)38-150-35-57(82(137)107-52(78(133)111-58)22-45-24-92-39-99-45)112-79(134)54(102-66(122)28-97-74(53)129)32-148-33-56(80(135)105-50-18-20-146-30-55(109-76(50)131)85(140)116-71(43(7)118)89(144)113-59)110-77(132)51(21-44-23-93-48-14-11-10-13-46(44)48)106-72(127)42(6)100-88(143)70(40(3)4)115-84(60)139/h9-11,13-14,23-24,39-41,43,49-62,69-71,93,118H,6,8,12,15-22,25-38,91H2,1-5,7H3,(H,92,99)(H,94,120)(H,95,119)(H,96,128)(H,97,129)(H,98,141)(H,100,143)(H,101,121)(H,102,122)(H,103,142)(H,104,136)(H,105,135)(H,106,127)(H,107,137)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,144)(H,114,138)(H,115,139)(H,116,140)(H,123,124)(H,125,126)/b47-9-/t41-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LEODRKCPDOGTPF-BGZBNVMXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012987 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437815 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586698 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
