Showing NP-Card for PA48009 (NP0010913)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:42:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010913 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PA48009 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-50-[2-(C-hydroxycarbonimidoyl)ethyl]-37-[(C-hydroxycarbonimidoyl)methyl]-70-methyl-8-oxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3¹⁹,⁵⁶.3²⁸,⁵³.0⁹,¹³]Triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. PA48009 is found in Streptomyces cinnamoneus and Streptomyces griseoverticillatus. It was first documented in 1990 (PMID: 2272918). Based on a literature review very few articles have been published on (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-50-[2-(C-hydroxycarbonimidoyl)ethyl]-37-[(C-hydroxycarbonimidoyl)methyl]-70-methyl-8-oxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3¹⁹,⁵⁶.3²⁸,⁵³.0⁹,¹³]Triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0010913 (PA48009)
Mrv1652307012121353D
262269 0 0 0 0 999 V2000
2.0223 -6.4041 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -6.6241 -0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5321 -7.8397 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -5.4484 -1.5030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9681 -4.9657 -2.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 -4.2819 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 -3.0331 -2.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -4.5933 -1.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9617 -5.9406 -1.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2321 -6.3404 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4065 -5.9028 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6635 -6.2586 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7191 -7.0890 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5430 -7.5249 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 -7.1679 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 -4.4668 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 -3.3179 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 -3.3839 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 -1.9423 0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5609 -1.4741 1.6035 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4216 -0.3777 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3265 0.3999 2.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4444 -0.0522 0.6354 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4328 -1.2073 0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1179 -1.4316 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6386 -2.3214 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2578 -2.5500 3.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4081 -1.8724 4.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9217 -0.9699 3.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2880 -0.7552 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2564 1.0662 1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6307 2.1842 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6215 3.3007 0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0172 2.1591 -1.0692 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0027 3.3003 -1.3319 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9721 3.3582 -2.8454 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7560 2.5606 -3.2891 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9842 2.4451 -2.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6083 2.5637 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 1.9169 -2.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 3.4033 -0.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6283 3.8080 -1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 5.0422 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 5.6780 -2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 5.7332 0.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8817 6.5708 0.6302 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1821 7.5646 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 8.7972 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 9.7738 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 9.5150 -2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 8.3019 -2.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 7.3328 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 4.8440 1.2410 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 4.3413 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 4.3049 2.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 3.8352 0.3083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4782 5.0884 -0.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7698 4.6039 -0.9368 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6223 4.4470 -2.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9165 3.9008 -2.9135 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6494 5.0389 -3.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5237 4.5174 -4.7455 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9691 4.4953 -4.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4964 5.8818 -4.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4639 6.1447 -5.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9056 6.9402 -3.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 3.5649 -5.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 2.9753 -4.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9573 2.9917 -5.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2421 2.3046 -3.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7634 3.3809 -2.4202 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6065 2.5977 -1.0137 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.1268 3.4025 0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0677 2.4027 1.6988 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9803 2.9116 2.6742 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.6568 2.3314 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 2.3016 1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1300 2.2941 3.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2712 1.2762 4.4397 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7023 0.8240 4.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8363 -0.2518 5.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3720 0.2066 7.0566 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5355 -0.9125 8.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9066 -1.3260 8.2087 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.3863 0.1123 4.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6801 -0.6564 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -0.2314 4.9986 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 0.6958 5.5072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3989 0.9842 6.9680 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3612 -0.1488 7.9139 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2159 -1.0005 8.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 -1.9750 9.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -0.9991 7.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 0.4395 5.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 1.3082 5.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -0.5767 4.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 -0.9056 2.9346 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4555 -2.3478 3.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5487 -3.3110 1.7938 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 -4.8223 1.2984 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3207 -5.0507 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3031 -4.1666 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0713 -4.3659 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 -3.4925 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -4.7516 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5766 -4.2958 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 -4.9555 -2.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -4.5334 -3.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4777 -5.5124 -4.4302 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8428 -5.4236 -4.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -6.8647 -3.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 -7.6874 -3.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 -7.2336 -3.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 -3.1443 -3.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 -2.3938 -3.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -2.5174 -3.9523 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7752 -2.4040 -3.0407 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0861 -2.5313 -3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9205 -3.3183 -3.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -1.8293 -4.9114 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 -0.4294 -5.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1890 -0.2299 -6.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1639 -1.0503 -7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 -2.2438 -8.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 -0.6751 -7.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3188 0.3368 -4.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4654 0.1308 -5.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2503 1.2557 -3.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -0.7974 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -1.2381 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 -0.3021 1.8982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 1.0182 2.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2883 1.2385 1.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1106 -0.3810 1.9988 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.9831 0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8813 0.1893 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 2.1048 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 2.3259 2.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 2.9207 0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -6.9129 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 -6.7466 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -5.3188 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 -7.0103 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -8.5465 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -8.3449 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 -7.4938 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -5.8511 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 -5.2082 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 -3.8636 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0476 -5.8557 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 -6.7176 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4215 -5.2444 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5874 -5.9131 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6902 -7.3887 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6051 -8.1910 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -7.5675 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8998 -5.3033 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 -1.9486 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 -2.0325 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9982 0.1319 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1617 -0.8807 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8905 -2.1250 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7456 -2.8913 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8474 -3.2574 4.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9096 -2.0448 5.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8329 -0.4440 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6724 -0.0478 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5569 0.9733 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5691 1.2196 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5968 4.2605 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0024 3.0969 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9367 4.4034 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 2.9053 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2591 3.0955 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1284 1.5521 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 4.2489 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 2.8168 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 3.0573 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 6.5334 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 7.1243 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7262 5.9404 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 9.0810 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 10.7468 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 10.2665 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 8.1151 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5884 6.4136 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 4.5357 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 3.4105 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 5.4870 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 5.7916 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 5.2467 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 5.4537 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 3.7626 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 3.0975 -3.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 3.4747 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 5.5407 -2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 5.8166 -3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 5.2821 -5.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 3.5092 -5.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 4.1976 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 7.8635 -4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3493 3.3038 -5.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3256 1.9124 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5010 4.0372 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9686 4.0099 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8306 4.2218 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1338 3.8705 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4197 1.4043 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9631 3.9414 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9193 2.5648 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 3.1281 3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9758 1.7000 5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1378 0.3916 3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3335 1.6715 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8986 -0.5873 5.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2906 -1.1891 5.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1046 1.0011 7.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3664 0.6133 7.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1951 -0.4757 9.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9216 -1.7562 7.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5539 -0.5791 8.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2224 -1.8912 7.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 -1.2486 5.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5399 1.7485 5.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 1.6357 7.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 1.6932 7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -0.7785 7.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 0.2066 8.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -2.5046 9.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 -2.0594 9.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 -1.1932 4.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 -0.2394 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 -2.3753 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -2.7856 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -4.7272 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -5.7031 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -6.0833 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 -3.2230 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9130 -5.4617 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -4.6388 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 -5.2700 -5.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -5.6925 -5.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -7.2344 -4.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8352 -2.0630 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 -1.4106 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 -3.2325 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9393 -2.3595 -5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2169 -0.0850 -4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1256 0.8400 -6.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2027 -0.5861 -7.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0725 -2.2119 -8.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 -3.1892 -7.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9721 1.2166 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -0.9712 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 1.0483 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 1.5607 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 1.8882 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -1.5843 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 1.0484 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -0.1595 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.5225 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 2.8858 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
8 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 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
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
23 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
45 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
79 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 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
91 93 2 0 0 0 0
88 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 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
101105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
108114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 2 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
123125 2 0 0 0 0
121126 1 0 0 0 0
126127 2 0 0 0 0
126128 1 0 0 0 0
97129 1 0 0 0 0
129130 2 0 0 0 0
129131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
132137 1 0 0 0 0
137138 2 0 0 0 0
137139 1 0 0 0 0
103 4 1 0 0 0 0
15 10 1 0 0 0 0
135 19 1 0 0 0 0
30 25 1 0 0 0 0
38 34 1 0 0 0 0
52 47 1 0 0 0 0
139 56 1 0 0 0 0
128 70 1 0 0 0 0
1140 1 0 0 0 0
1141 1 0 0 0 0
1142 1 0 0 0 0
2143 1 1 0 0 0
3144 1 0 0 0 0
3145 1 0 0 0 0
3146 1 0 0 0 0
4147 1 6 0 0 0
5148 1 0 0 0 0
8149 1 6 0 0 0
9150 1 0 0 0 0
9151 1 0 0 0 0
11152 1 0 0 0 0
12153 1 0 0 0 0
13154 1 0 0 0 0
14155 1 0 0 0 0
15156 1 0 0 0 0
16157 1 0 0 0 0
19158 1 6 0 0 0
20159 1 0 0 0 0
23160 1 6 0 0 0
24161 1 0 0 0 0
24162 1 0 0 0 0
26163 1 0 0 0 0
27164 1 0 0 0 0
28165 1 0 0 0 0
29166 1 0 0 0 0
30167 1 0 0 0 0
31168 1 0 0 0 0
34169 1 6 0 0 0
35170 1 0 0 0 0
35171 1 0 0 0 0
36172 1 0 0 0 0
36173 1 0 0 0 0
37174 1 0 0 0 0
37175 1 0 0 0 0
41176 1 0 0 0 0
41177 1 0 0 0 0
42178 1 0 0 0 0
45179 1 6 0 0 0
46180 1 0 0 0 0
46181 1 0 0 0 0
48182 1 0 0 0 0
49183 1 0 0 0 0
50184 1 0 0 0 0
51185 1 0 0 0 0
52186 1 0 0 0 0
53187 1 0 0 0 0
56188 1 6 0 0 0
57189 1 0 0 0 0
57190 1 0 0 0 0
58191 1 0 0 0 0
59192 1 0 0 0 0
59193 1 0 0 0 0
60194 1 0 0 0 0
60195 1 0 0 0 0
61196 1 0 0 0 0
61197 1 0 0 0 0
62198 1 0 0 0 0
62199 1 0 0 0 0
63200 1 1 0 0 0
66201 1 0 0 0 0
67202 1 0 0 0 0
70203 1 1 0 0 0
71204 1 0 0 0 0
71205 1 0 0 0 0
73206 1 0 0 0 0
73207 1 0 0 0 0
74208 1 6 0 0 0
75209 1 0 0 0 0
75210 1 0 0 0 0
78211 1 0 0 0 0
79212 1 1 0 0 0
80213 1 0 0 0 0
80214 1 0 0 0 0
81215 1 0 0 0 0
81216 1 0 0 0 0
82217 1 0 0 0 0
82218 1 0 0 0 0
83219 1 0 0 0 0
83220 1 0 0 0 0
84221 1 0 0 0 0
84222 1 0 0 0 0
87223 1 0 0 0 0
88224 1 6 0 0 0
89225 1 0 0 0 0
89226 1 0 0 0 0
90227 1 0 0 0 0
90228 1 0 0 0 0
92229 1 0 0 0 0
92230 1 0 0 0 0
96231 1 0 0 0 0
97232 1 6 0 0 0
98233 1 0 0 0 0
98234 1 0 0 0 0
100235 1 0 0 0 0
100236 1 0 0 0 0
101237 1 1 0 0 0
102238 1 0 0 0 0
107239 1 0 0 0 0
108240 1 1 0 0 0
109241 1 6 0 0 0
110242 1 0 0 0 0
113243 1 0 0 0 0
116244 1 0 0 0 0
117245 1 0 0 0 0
117246 1 0 0 0 0
120247 1 0 0 0 0
121248 1 1 0 0 0
122249 1 0 0 0 0
122250 1 0 0 0 0
124251 1 0 0 0 0
124252 1 0 0 0 0
128253 1 0 0 0 0
131254 1 0 0 0 0
132255 1 1 0 0 0
133256 1 0 0 0 0
133257 1 0 0 0 0
135258 1 6 0 0 0
136259 1 0 0 0 0
136260 1 0 0 0 0
136261 1 0 0 0 0
139262 1 0 0 0 0
M END
3D MOL for NP0010913 (PA48009)
RDKit 3D
262269 0 0 0 0 0 0 0 0999 V2000
2.0223 -6.4041 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -6.6241 -0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5321 -7.8397 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -5.4484 -1.5030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9681 -4.9657 -2.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 -4.2819 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 -3.0331 -2.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -4.5933 -1.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9617 -5.9406 -1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2321 -6.3404 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4065 -5.9028 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6635 -6.2586 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7191 -7.0890 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5430 -7.5249 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 -7.1679 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 -4.4668 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 -3.3179 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 -3.3839 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 -1.9423 0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5609 -1.4741 1.6035 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4216 -0.3777 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3265 0.3999 2.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4444 -0.0522 0.6354 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4328 -1.2073 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1179 -1.4316 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6386 -2.3214 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2578 -2.5500 3.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4081 -1.8724 4.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9217 -0.9699 3.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2880 -0.7552 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2564 1.0662 1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6307 2.1842 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6215 3.3007 0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0172 2.1591 -1.0692 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0027 3.3003 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9721 3.3582 -2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7560 2.5606 -3.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9842 2.4451 -2.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6083 2.5637 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 1.9169 -2.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 3.4033 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 3.8080 -1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 5.0422 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 5.6780 -2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 5.7332 0.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8817 6.5708 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 7.5646 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 8.7972 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 9.7738 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 9.5150 -2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 8.3019 -2.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 7.3328 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 4.8440 1.2410 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 4.3413 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 4.3049 2.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 3.8352 0.3083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4782 5.0884 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 4.6039 -0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 4.4470 -2.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 3.9008 -2.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 5.0389 -3.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 4.5174 -4.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 4.4953 -4.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4964 5.8818 -4.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4639 6.1447 -5.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9056 6.9402 -3.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 3.5649 -5.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 2.9753 -4.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9573 2.9917 -5.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2421 2.3046 -3.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7634 3.3809 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6065 2.5977 -1.0137 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.1268 3.4025 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0677 2.4027 1.6988 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9803 2.9116 2.6742 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 2.3314 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 2.3016 1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1300 2.2941 3.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2712 1.2762 4.4397 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7023 0.8240 4.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8363 -0.2518 5.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3720 0.2066 7.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -0.9125 8.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9066 -1.3260 8.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 0.1123 4.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6801 -0.6564 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -0.2314 4.9986 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 0.6958 5.5072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3989 0.9842 6.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 -0.1488 7.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 -1.0005 8.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 -1.9750 9.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -0.9991 7.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 0.4395 5.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 1.3082 5.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -0.5767 4.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 -0.9056 2.9346 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4555 -2.3478 3.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 -3.3110 1.7938 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 -4.8223 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -5.0507 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3031 -4.1666 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0713 -4.3659 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 -3.4925 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -4.7516 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5766 -4.2958 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 -4.9555 -2.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -4.5334 -3.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4777 -5.5124 -4.4302 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8428 -5.4236 -4.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -6.8647 -3.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 -7.6874 -3.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 -7.2336 -3.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 -3.1443 -3.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 -2.3938 -3.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -2.5174 -3.9523 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7752 -2.4040 -3.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0861 -2.5313 -3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9205 -3.3183 -3.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -1.8293 -4.9114 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 -0.4294 -5.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1890 -0.2299 -6.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1639 -1.0503 -7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 -2.2438 -8.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 -0.6751 -7.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3188 0.3368 -4.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4654 0.1308 -5.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2503 1.2557 -3.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -0.7974 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -1.2381 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 -0.3021 1.8982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 1.0182 2.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2883 1.2385 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 -0.3810 1.9988 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.9831 0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8813 0.1893 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 2.1048 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 2.3259 2.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 2.9207 0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -6.9129 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 -6.7466 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -5.3188 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 -7.0103 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -8.5465 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -8.3449 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 -7.4938 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -5.8511 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 -5.2082 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 -3.8636 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0476 -5.8557 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 -6.7176 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4215 -5.2444 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5874 -5.9131 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6902 -7.3887 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6051 -8.1910 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -7.5675 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8998 -5.3033 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 -1.9486 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 -2.0325 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9982 0.1319 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1617 -0.8807 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8905 -2.1250 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7456 -2.8913 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8474 -3.2574 4.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9096 -2.0448 5.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8329 -0.4440 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6724 -0.0478 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5569 0.9733 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5691 1.2196 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5968 4.2605 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0024 3.0969 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9367 4.4034 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 2.9053 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2591 3.0955 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1284 1.5521 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 4.2489 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 2.8168 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 3.0573 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 6.5334 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 7.1243 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7262 5.9404 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 9.0810 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 10.7468 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 10.2665 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 8.1151 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5884 6.4136 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 4.5357 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 3.4105 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 5.4870 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 5.7916 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 5.2467 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 5.4537 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 3.7626 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 3.0975 -3.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 3.4747 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 5.5407 -2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 5.8166 -3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 5.2821 -5.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 3.5092 -5.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 4.1976 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 7.8635 -4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3493 3.3038 -5.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3256 1.9124 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5010 4.0372 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9686 4.0099 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8306 4.2218 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1338 3.8705 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4197 1.4043 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9631 3.9414 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9193 2.5648 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 3.1281 3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9758 1.7000 5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1378 0.3916 3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3335 1.6715 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8986 -0.5873 5.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2906 -1.1891 5.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1046 1.0011 7.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3664 0.6133 7.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1951 -0.4757 9.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9216 -1.7562 7.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5539 -0.5791 8.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2224 -1.8912 7.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 -1.2486 5.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5399 1.7485 5.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 1.6357 7.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 1.6932 7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -0.7785 7.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 0.2066 8.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -2.5046 9.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 -2.0594 9.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 -1.1932 4.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 -0.2394 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 -2.3753 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -2.7856 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -4.7272 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -5.7031 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -6.0833 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 -3.2230 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9130 -5.4617 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -4.6388 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 -5.2700 -5.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -5.6925 -5.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -7.2344 -4.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8352 -2.0630 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 -1.4106 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 -3.2325 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9393 -2.3595 -5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2169 -0.0850 -4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1256 0.8400 -6.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2027 -0.5861 -7.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0725 -2.2119 -8.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 -3.1892 -7.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9721 1.2166 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -0.9712 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 1.0483 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 1.5607 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 1.8882 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -1.5843 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 1.0484 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -0.1595 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.5225 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 2.8858 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
8 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
23 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
45 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
63 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
79 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
91 93 2 0
88 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 2 0
101105 1 0
105106 2 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
109111 1 0
111112 2 0
111113 1 0
108114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 2 0
118120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
123125 2 0
121126 1 0
126127 2 0
126128 1 0
97129 1 0
129130 2 0
129131 1 0
131132 1 0
132133 1 0
133134 1 0
134135 1 0
135136 1 0
132137 1 0
137138 2 0
137139 1 0
103 4 1 0
15 10 1 0
135 19 1 0
30 25 1 0
38 34 1 0
52 47 1 0
139 56 1 0
128 70 1 0
1140 1 0
1141 1 0
1142 1 0
2143 1 1
3144 1 0
3145 1 0
3146 1 0
4147 1 6
5148 1 0
8149 1 6
9150 1 0
9151 1 0
11152 1 0
12153 1 0
13154 1 0
14155 1 0
15156 1 0
16157 1 0
19158 1 6
20159 1 0
23160 1 6
24161 1 0
24162 1 0
26163 1 0
27164 1 0
28165 1 0
29166 1 0
30167 1 0
31168 1 0
34169 1 6
35170 1 0
35171 1 0
36172 1 0
36173 1 0
37174 1 0
37175 1 0
41176 1 0
41177 1 0
42178 1 0
45179 1 6
46180 1 0
46181 1 0
48182 1 0
49183 1 0
50184 1 0
51185 1 0
52186 1 0
53187 1 0
56188 1 6
57189 1 0
57190 1 0
58191 1 0
59192 1 0
59193 1 0
60194 1 0
60195 1 0
61196 1 0
61197 1 0
62198 1 0
62199 1 0
63200 1 1
66201 1 0
67202 1 0
70203 1 1
71204 1 0
71205 1 0
73206 1 0
73207 1 0
74208 1 6
75209 1 0
75210 1 0
78211 1 0
79212 1 1
80213 1 0
80214 1 0
81215 1 0
81216 1 0
82217 1 0
82218 1 0
83219 1 0
83220 1 0
84221 1 0
84222 1 0
87223 1 0
88224 1 6
89225 1 0
89226 1 0
90227 1 0
90228 1 0
92229 1 0
92230 1 0
96231 1 0
97232 1 6
98233 1 0
98234 1 0
100235 1 0
100236 1 0
101237 1 1
102238 1 0
107239 1 0
108240 1 1
109241 1 6
110242 1 0
113243 1 0
116244 1 0
117245 1 0
117246 1 0
120247 1 0
121248 1 1
122249 1 0
122250 1 0
124251 1 0
124252 1 0
128253 1 0
131254 1 0
132255 1 1
133256 1 0
133257 1 0
135258 1 6
136259 1 0
136260 1 0
136261 1 0
139262 1 0
M END
3D SDF for NP0010913 (PA48009)
Mrv1652307012121353D
262269 0 0 0 0 999 V2000
2.0223 -6.4041 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -6.6241 -0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5321 -7.8397 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -5.4484 -1.5030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9681 -4.9657 -2.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 -4.2819 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 -3.0331 -2.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -4.5933 -1.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9617 -5.9406 -1.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2321 -6.3404 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4065 -5.9028 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6635 -6.2586 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7191 -7.0890 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5430 -7.5249 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 -7.1679 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 -4.4668 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 -3.3179 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 -3.3839 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 -1.9423 0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5609 -1.4741 1.6035 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4216 -0.3777 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3265 0.3999 2.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4444 -0.0522 0.6354 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4328 -1.2073 0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1179 -1.4316 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6386 -2.3214 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2578 -2.5500 3.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4081 -1.8724 4.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9217 -0.9699 3.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2880 -0.7552 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2564 1.0662 1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6307 2.1842 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6215 3.3007 0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0172 2.1591 -1.0692 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0027 3.3003 -1.3319 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9721 3.3582 -2.8454 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7560 2.5606 -3.2891 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9842 2.4451 -2.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6083 2.5637 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 1.9169 -2.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 3.4033 -0.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6283 3.8080 -1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 5.0422 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 5.6780 -2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 5.7332 0.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8817 6.5708 0.6302 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1821 7.5646 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 8.7972 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 9.7738 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 9.5150 -2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 8.3019 -2.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 7.3328 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 4.8440 1.2410 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 4.3413 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 4.3049 2.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 3.8352 0.3083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4782 5.0884 -0.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7698 4.6039 -0.9368 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6223 4.4470 -2.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9165 3.9008 -2.9135 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6494 5.0389 -3.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5237 4.5174 -4.7455 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9691 4.4953 -4.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4964 5.8818 -4.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4639 6.1447 -5.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9056 6.9402 -3.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 3.5649 -5.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 2.9753 -4.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9573 2.9917 -5.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2421 2.3046 -3.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7634 3.3809 -2.4202 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6065 2.5977 -1.0137 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.1268 3.4025 0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0677 2.4027 1.6988 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9803 2.9116 2.6742 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.6568 2.3314 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 2.3016 1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1300 2.2941 3.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2712 1.2762 4.4397 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7023 0.8240 4.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8363 -0.2518 5.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3720 0.2066 7.0566 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5355 -0.9125 8.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9066 -1.3260 8.2087 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.3863 0.1123 4.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6801 -0.6564 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -0.2314 4.9986 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 0.6958 5.5072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3989 0.9842 6.9680 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3612 -0.1488 7.9139 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2159 -1.0005 8.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 -1.9750 9.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -0.9991 7.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 0.4395 5.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 1.3082 5.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -0.5767 4.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 -0.9056 2.9346 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4555 -2.3478 3.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5487 -3.3110 1.7938 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 -4.8223 1.2984 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3207 -5.0507 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3031 -4.1666 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0713 -4.3659 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 -3.4925 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -4.7516 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5766 -4.2958 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 -4.9555 -2.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -4.5334 -3.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4777 -5.5124 -4.4302 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8428 -5.4236 -4.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -6.8647 -3.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 -7.6874 -3.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 -7.2336 -3.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 -3.1443 -3.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 -2.3938 -3.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -2.5174 -3.9523 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7752 -2.4040 -3.0407 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0861 -2.5313 -3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9205 -3.3183 -3.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -1.8293 -4.9114 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 -0.4294 -5.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1890 -0.2299 -6.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1639 -1.0503 -7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 -2.2438 -8.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 -0.6751 -7.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3188 0.3368 -4.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4654 0.1308 -5.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2503 1.2557 -3.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -0.7974 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -1.2381 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 -0.3021 1.8982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 1.0182 2.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2883 1.2385 1.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1106 -0.3810 1.9988 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.9831 0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8813 0.1893 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 2.1048 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 2.3259 2.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 2.9207 0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -6.9129 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 -6.7466 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -5.3188 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 -7.0103 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -8.5465 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -8.3449 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 -7.4938 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -5.8511 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 -5.2082 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 -3.8636 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0476 -5.8557 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 -6.7176 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4215 -5.2444 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5874 -5.9131 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6902 -7.3887 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6051 -8.1910 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -7.5675 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8998 -5.3033 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 -1.9486 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 -2.0325 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9982 0.1319 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1617 -0.8807 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8905 -2.1250 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7456 -2.8913 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8474 -3.2574 4.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9096 -2.0448 5.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8329 -0.4440 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6724 -0.0478 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5569 0.9733 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5691 1.2196 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5968 4.2605 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0024 3.0969 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9367 4.4034 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 2.9053 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2591 3.0955 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1284 1.5521 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 4.2489 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 2.8168 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 3.0573 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 6.5334 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 7.1243 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7262 5.9404 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 9.0810 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 10.7468 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 10.2665 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 8.1151 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5884 6.4136 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 4.5357 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 3.4105 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 5.4870 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 5.7916 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 5.2467 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 5.4537 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 3.7626 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 3.0975 -3.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 3.4747 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 5.5407 -2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 5.8166 -3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 5.2821 -5.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 3.5092 -5.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 4.1976 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 7.8635 -4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3493 3.3038 -5.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3256 1.9124 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5010 4.0372 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9686 4.0099 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8306 4.2218 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1338 3.8705 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4197 1.4043 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9631 3.9414 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9193 2.5648 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 3.1281 3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9758 1.7000 5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1378 0.3916 3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3335 1.6715 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8986 -0.5873 5.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2906 -1.1891 5.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1046 1.0011 7.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3664 0.6133 7.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1951 -0.4757 9.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9216 -1.7562 7.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5539 -0.5791 8.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2224 -1.8912 7.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 -1.2486 5.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5399 1.7485 5.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 1.6357 7.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 1.6932 7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -0.7785 7.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 0.2066 8.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -2.5046 9.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 -2.0594 9.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 -1.1932 4.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 -0.2394 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 -2.3753 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -2.7856 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -4.7272 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -5.7031 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -6.0833 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 -3.2230 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9130 -5.4617 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -4.6388 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 -5.2700 -5.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -5.6925 -5.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -7.2344 -4.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8352 -2.0630 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 -1.4106 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 -3.2325 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9393 -2.3595 -5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2169 -0.0850 -4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1256 0.8400 -6.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2027 -0.5861 -7.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0725 -2.2119 -8.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 -3.1892 -7.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9721 1.2166 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -0.9712 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 1.0483 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 1.5607 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 1.8882 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -1.5843 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 1.0484 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -0.1595 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.5225 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 2.8858 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
8 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 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
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
23 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
45 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
79 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 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
91 93 2 0 0 0 0
88 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 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
101105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
108114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 2 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
123125 2 0 0 0 0
121126 1 0 0 0 0
126127 2 0 0 0 0
126128 1 0 0 0 0
97129 1 0 0 0 0
129130 2 0 0 0 0
129131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
132137 1 0 0 0 0
137138 2 0 0 0 0
137139 1 0 0 0 0
103 4 1 0 0 0 0
15 10 1 0 0 0 0
135 19 1 0 0 0 0
30 25 1 0 0 0 0
38 34 1 0 0 0 0
52 47 1 0 0 0 0
139 56 1 0 0 0 0
128 70 1 0 0 0 0
1140 1 0 0 0 0
1141 1 0 0 0 0
1142 1 0 0 0 0
2143 1 1 0 0 0
3144 1 0 0 0 0
3145 1 0 0 0 0
3146 1 0 0 0 0
4147 1 6 0 0 0
5148 1 0 0 0 0
8149 1 6 0 0 0
9150 1 0 0 0 0
9151 1 0 0 0 0
11152 1 0 0 0 0
12153 1 0 0 0 0
13154 1 0 0 0 0
14155 1 0 0 0 0
15156 1 0 0 0 0
16157 1 0 0 0 0
19158 1 6 0 0 0
20159 1 0 0 0 0
23160 1 6 0 0 0
24161 1 0 0 0 0
24162 1 0 0 0 0
26163 1 0 0 0 0
27164 1 0 0 0 0
28165 1 0 0 0 0
29166 1 0 0 0 0
30167 1 0 0 0 0
31168 1 0 0 0 0
34169 1 6 0 0 0
35170 1 0 0 0 0
35171 1 0 0 0 0
36172 1 0 0 0 0
36173 1 0 0 0 0
37174 1 0 0 0 0
37175 1 0 0 0 0
41176 1 0 0 0 0
41177 1 0 0 0 0
42178 1 0 0 0 0
45179 1 6 0 0 0
46180 1 0 0 0 0
46181 1 0 0 0 0
48182 1 0 0 0 0
49183 1 0 0 0 0
50184 1 0 0 0 0
51185 1 0 0 0 0
52186 1 0 0 0 0
53187 1 0 0 0 0
56188 1 6 0 0 0
57189 1 0 0 0 0
57190 1 0 0 0 0
58191 1 0 0 0 0
59192 1 0 0 0 0
59193 1 0 0 0 0
60194 1 0 0 0 0
60195 1 0 0 0 0
61196 1 0 0 0 0
61197 1 0 0 0 0
62198 1 0 0 0 0
62199 1 0 0 0 0
63200 1 1 0 0 0
66201 1 0 0 0 0
67202 1 0 0 0 0
70203 1 1 0 0 0
71204 1 0 0 0 0
71205 1 0 0 0 0
73206 1 0 0 0 0
73207 1 0 0 0 0
74208 1 6 0 0 0
75209 1 0 0 0 0
75210 1 0 0 0 0
78211 1 0 0 0 0
79212 1 1 0 0 0
80213 1 0 0 0 0
80214 1 0 0 0 0
81215 1 0 0 0 0
81216 1 0 0 0 0
82217 1 0 0 0 0
82218 1 0 0 0 0
83219 1 0 0 0 0
83220 1 0 0 0 0
84221 1 0 0 0 0
84222 1 0 0 0 0
87223 1 0 0 0 0
88224 1 6 0 0 0
89225 1 0 0 0 0
89226 1 0 0 0 0
90227 1 0 0 0 0
90228 1 0 0 0 0
92229 1 0 0 0 0
92230 1 0 0 0 0
96231 1 0 0 0 0
97232 1 6 0 0 0
98233 1 0 0 0 0
98234 1 0 0 0 0
100235 1 0 0 0 0
100236 1 0 0 0 0
101237 1 1 0 0 0
102238 1 0 0 0 0
107239 1 0 0 0 0
108240 1 1 0 0 0
109241 1 6 0 0 0
110242 1 0 0 0 0
113243 1 0 0 0 0
116244 1 0 0 0 0
117245 1 0 0 0 0
117246 1 0 0 0 0
120247 1 0 0 0 0
121248 1 1 0 0 0
122249 1 0 0 0 0
122250 1 0 0 0 0
124251 1 0 0 0 0
124252 1 0 0 0 0
128253 1 0 0 0 0
131254 1 0 0 0 0
132255 1 1 0 0 0
133256 1 0 0 0 0
133257 1 0 0 0 0
135258 1 6 0 0 0
136259 1 0 0 0 0
136260 1 0 0 0 0
136261 1 0 0 0 0
139262 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010913
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(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@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C5([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC2([H])[H])C([H])([H])S[C@@]3([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C88H123N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-139-45(3)68(86(132)102-55(76(122)108-67)34-48-22-11-6-12-23-48)109-77(123)54(33-47-20-9-5-10-21-47)101-83(129)62-26-17-31-111(62)66(115)38-95-72(118)53(32-46-18-7-4-8-19-46)100-78(124)57(103-81(61)127)36-93-30-16-14-25-52(87(133)134)99-79(125)58(105-75(121)56(35-64(92)113)96-65(114)37-94-84(130)69(110-82(60)128)70(116)88(135)136)40-137-39-49(90)71(117)97-50(24-13-15-29-89)73(119)98-51(74(120)104-59)27-28-63(91)112/h4-12,18-23,44-45,49-62,67-70,93,116H,13-17,24-43,89-90H2,1-3H3,(H2,91,112)(H2,92,113)(H,94,130)(H,95,118)(H,96,114)(H,97,117)(H,98,119)(H,99,125)(H,100,124)(H,101,129)(H,102,132)(H,103,127)(H,104,120)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,128)(H,133,134)(H,135,136)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,67-,68+,69-,70-/m0/s1
> <INCHI_KEY>
BPIFGBWRBGTMHX-CREJVHTASA-N
> <FORMULA>
C88H123N23O25S3
> <MOLECULAR_WEIGHT>
1999.27
> <EXACT_MASS>
1997.822260075
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
262
> <JCHEM_AVERAGE_POLARIZABILITY>
204.4787176602432
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-31-[(S)-carboxy(hydroxy)methyl]-70-methyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid
> <JCHEM_LOGP>
-15.167432192905244
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.5666207227381093
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8374542599887946
> <JCHEM_PKA_STRONGEST_BASIC>
10.217594900051635
> <JCHEM_POLAR_SURFACE_AREA>
760.09
> <JCHEM_REFRACTIVITY>
495.9093000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-31-[(S)-carboxy(hydroxy)methyl]-25-isopropyl-70-methyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010913 (PA48009)
RDKit 3D
262269 0 0 0 0 0 0 0 0999 V2000
2.0223 -6.4041 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -6.6241 -0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5321 -7.8397 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -5.4484 -1.5030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9681 -4.9657 -2.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 -4.2819 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 -3.0331 -2.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -4.5933 -1.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9617 -5.9406 -1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2321 -6.3404 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4065 -5.9028 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6635 -6.2586 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7191 -7.0890 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5430 -7.5249 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 -7.1679 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 -4.4668 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 -3.3179 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 -3.3839 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 -1.9423 0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5609 -1.4741 1.6035 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4216 -0.3777 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3265 0.3999 2.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4444 -0.0522 0.6354 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4328 -1.2073 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1179 -1.4316 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6386 -2.3214 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2578 -2.5500 3.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4081 -1.8724 4.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9217 -0.9699 3.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2880 -0.7552 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2564 1.0662 1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6307 2.1842 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6215 3.3007 0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0172 2.1591 -1.0692 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0027 3.3003 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9721 3.3582 -2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7560 2.5606 -3.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9842 2.4451 -2.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6083 2.5637 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 1.9169 -2.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 3.4033 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 3.8080 -1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 5.0422 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 5.6780 -2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 5.7332 0.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8817 6.5708 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 7.5646 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 8.7972 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 9.7738 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 9.5150 -2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 8.3019 -2.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 7.3328 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 4.8440 1.2410 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 4.3413 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 4.3049 2.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 3.8352 0.3083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4782 5.0884 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 4.6039 -0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 4.4470 -2.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 3.9008 -2.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 5.0389 -3.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 4.5174 -4.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 4.4953 -4.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4964 5.8818 -4.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4639 6.1447 -5.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9056 6.9402 -3.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 3.5649 -5.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 2.9753 -4.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9573 2.9917 -5.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2421 2.3046 -3.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7634 3.3809 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6065 2.5977 -1.0137 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.1268 3.4025 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0677 2.4027 1.6988 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9803 2.9116 2.6742 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 2.3314 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 2.3016 1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1300 2.2941 3.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2712 1.2762 4.4397 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7023 0.8240 4.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8363 -0.2518 5.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3720 0.2066 7.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -0.9125 8.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9066 -1.3260 8.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 0.1123 4.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6801 -0.6564 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -0.2314 4.9986 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 0.6958 5.5072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3989 0.9842 6.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 -0.1488 7.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 -1.0005 8.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 -1.9750 9.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -0.9991 7.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 0.4395 5.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 1.3082 5.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -0.5767 4.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 -0.9056 2.9346 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4555 -2.3478 3.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 -3.3110 1.7938 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 -4.8223 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -5.0507 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3031 -4.1666 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0713 -4.3659 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 -3.4925 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -4.7516 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5766 -4.2958 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 -4.9555 -2.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -4.5334 -3.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4777 -5.5124 -4.4302 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8428 -5.4236 -4.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -6.8647 -3.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 -7.6874 -3.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 -7.2336 -3.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 -3.1443 -3.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 -2.3938 -3.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -2.5174 -3.9523 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7752 -2.4040 -3.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0861 -2.5313 -3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9205 -3.3183 -3.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -1.8293 -4.9114 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 -0.4294 -5.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1890 -0.2299 -6.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1639 -1.0503 -7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 -2.2438 -8.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 -0.6751 -7.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3188 0.3368 -4.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4654 0.1308 -5.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2503 1.2557 -3.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -0.7974 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -1.2381 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 -0.3021 1.8982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 1.0182 2.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2883 1.2385 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 -0.3810 1.9988 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.9831 0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8813 0.1893 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 2.1048 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 2.3259 2.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 2.9207 0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -6.9129 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 -6.7466 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -5.3188 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 -7.0103 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -8.5465 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -8.3449 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 -7.4938 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -5.8511 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 -5.2082 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 -3.8636 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0476 -5.8557 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 -6.7176 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4215 -5.2444 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5874 -5.9131 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6902 -7.3887 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6051 -8.1910 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -7.5675 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8998 -5.3033 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 -1.9486 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 -2.0325 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9982 0.1319 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1617 -0.8807 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8905 -2.1250 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7456 -2.8913 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8474 -3.2574 4.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9096 -2.0448 5.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8329 -0.4440 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6724 -0.0478 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5569 0.9733 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5691 1.2196 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5968 4.2605 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0024 3.0969 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9367 4.4034 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 2.9053 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2591 3.0955 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1284 1.5521 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 4.2489 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 2.8168 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 3.0573 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 6.5334 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 7.1243 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7262 5.9404 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 9.0810 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 10.7468 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 10.2665 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 8.1151 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5884 6.4136 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 4.5357 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 3.4105 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 5.4870 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 5.7916 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 5.2467 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 5.4537 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 3.7626 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 3.0975 -3.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 3.4747 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 5.5407 -2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 5.8166 -3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 5.2821 -5.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 3.5092 -5.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 4.1976 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 7.8635 -4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3493 3.3038 -5.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3256 1.9124 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5010 4.0372 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9686 4.0099 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8306 4.2218 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1338 3.8705 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4197 1.4043 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9631 3.9414 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9193 2.5648 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 3.1281 3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9758 1.7000 5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1378 0.3916 3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3335 1.6715 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8986 -0.5873 5.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2906 -1.1891 5.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1046 1.0011 7.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3664 0.6133 7.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1951 -0.4757 9.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9216 -1.7562 7.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5539 -0.5791 8.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2224 -1.8912 7.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 -1.2486 5.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5399 1.7485 5.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 1.6357 7.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 1.6932 7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -0.7785 7.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 0.2066 8.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -2.5046 9.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 -2.0594 9.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 -1.1932 4.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 -0.2394 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 -2.3753 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -2.7856 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -4.7272 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -5.7031 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -6.0833 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 -3.2230 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9130 -5.4617 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -4.6388 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 -5.2700 -5.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -5.6925 -5.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -7.2344 -4.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8352 -2.0630 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 -1.4106 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 -3.2325 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9393 -2.3595 -5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2169 -0.0850 -4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1256 0.8400 -6.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2027 -0.5861 -7.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0725 -2.2119 -8.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 -3.1892 -7.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9721 1.2166 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -0.9712 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 1.0483 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 1.5607 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 1.8882 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -1.5843 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 1.0484 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -0.1595 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.5225 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 2.8858 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
8 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
23 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
45 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
63 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
79 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
91 93 2 0
88 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 2 0
101105 1 0
105106 2 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
109111 1 0
111112 2 0
111113 1 0
108114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 2 0
118120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
123125 2 0
121126 1 0
126127 2 0
126128 1 0
97129 1 0
129130 2 0
129131 1 0
131132 1 0
132133 1 0
133134 1 0
134135 1 0
135136 1 0
132137 1 0
137138 2 0
137139 1 0
103 4 1 0
15 10 1 0
135 19 1 0
30 25 1 0
38 34 1 0
52 47 1 0
139 56 1 0
128 70 1 0
1140 1 0
1141 1 0
1142 1 0
2143 1 1
3144 1 0
3145 1 0
3146 1 0
4147 1 6
5148 1 0
8149 1 6
9150 1 0
9151 1 0
11152 1 0
12153 1 0
13154 1 0
14155 1 0
15156 1 0
16157 1 0
19158 1 6
20159 1 0
23160 1 6
24161 1 0
24162 1 0
26163 1 0
27164 1 0
28165 1 0
29166 1 0
30167 1 0
31168 1 0
34169 1 6
35170 1 0
35171 1 0
36172 1 0
36173 1 0
37174 1 0
37175 1 0
41176 1 0
41177 1 0
42178 1 0
45179 1 6
46180 1 0
46181 1 0
48182 1 0
49183 1 0
50184 1 0
51185 1 0
52186 1 0
53187 1 0
56188 1 6
57189 1 0
57190 1 0
58191 1 0
59192 1 0
59193 1 0
60194 1 0
60195 1 0
61196 1 0
61197 1 0
62198 1 0
62199 1 0
63200 1 1
66201 1 0
67202 1 0
70203 1 1
71204 1 0
71205 1 0
73206 1 0
73207 1 0
74208 1 6
75209 1 0
75210 1 0
78211 1 0
79212 1 1
80213 1 0
80214 1 0
81215 1 0
81216 1 0
82217 1 0
82218 1 0
83219 1 0
83220 1 0
84221 1 0
84222 1 0
87223 1 0
88224 1 6
89225 1 0
89226 1 0
90227 1 0
90228 1 0
92229 1 0
92230 1 0
96231 1 0
97232 1 6
98233 1 0
98234 1 0
100235 1 0
100236 1 0
101237 1 1
102238 1 0
107239 1 0
108240 1 1
109241 1 6
110242 1 0
113243 1 0
116244 1 0
117245 1 0
117246 1 0
120247 1 0
121248 1 1
122249 1 0
122250 1 0
124251 1 0
124252 1 0
128253 1 0
131254 1 0
132255 1 1
133256 1 0
133257 1 0
135258 1 6
136259 1 0
136260 1 0
136261 1 0
139262 1 0
M END
PDB for NP0010913 (PA48009)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 2.022 -6.404 0.507 0.00 0.00 C+0 HETATM 2 C UNK 0 1.068 -6.624 -0.621 0.00 0.00 C+0 HETATM 3 C UNK 0 1.532 -7.840 -1.457 0.00 0.00 C+0 HETATM 4 C UNK 0 0.827 -5.448 -1.503 0.00 0.00 C+0 HETATM 5 N UNK 0 1.968 -4.966 -2.221 0.00 0.00 N+0 HETATM 6 C UNK 0 3.135 -4.282 -1.965 0.00 0.00 C+0 HETATM 7 O UNK 0 3.119 -3.033 -2.390 0.00 0.00 O+0 HETATM 8 C UNK 0 4.422 -4.593 -1.332 0.00 0.00 C+0 HETATM 9 C UNK 0 4.962 -5.941 -1.848 0.00 0.00 C+0 HETATM 10 C UNK 0 6.232 -6.340 -1.261 0.00 0.00 C+0 HETATM 11 C UNK 0 7.407 -5.903 -1.822 0.00 0.00 C+0 HETATM 12 C UNK 0 8.664 -6.259 -1.331 0.00 0.00 C+0 HETATM 13 C UNK 0 8.719 -7.089 -0.231 0.00 0.00 C+0 HETATM 14 C UNK 0 7.543 -7.525 0.326 0.00 0.00 C+0 HETATM 15 C UNK 0 6.298 -7.168 -0.165 0.00 0.00 C+0 HETATM 16 N UNK 0 4.559 -4.467 0.057 0.00 0.00 N+0 HETATM 17 C UNK 0 4.283 -3.318 0.809 0.00 0.00 C+0 HETATM 18 O UNK 0 3.548 -3.384 1.860 0.00 0.00 O+0 HETATM 19 C UNK 0 4.805 -1.942 0.467 0.00 0.00 C+0 HETATM 20 N UNK 0 5.561 -1.474 1.603 0.00 0.00 N+0 HETATM 21 C UNK 0 6.422 -0.378 1.669 0.00 0.00 C+0 HETATM 22 O UNK 0 6.327 0.400 2.686 0.00 0.00 O+0 HETATM 23 C UNK 0 7.444 -0.052 0.635 0.00 0.00 C+0 HETATM 24 C UNK 0 8.433 -1.207 0.459 0.00 0.00 C+0 HETATM 25 C UNK 0 9.118 -1.432 1.747 0.00 0.00 C+0 HETATM 26 C UNK 0 8.639 -2.321 2.669 0.00 0.00 C+0 HETATM 27 C UNK 0 9.258 -2.550 3.882 0.00 0.00 C+0 HETATM 28 C UNK 0 10.408 -1.872 4.210 0.00 0.00 C+0 HETATM 29 C UNK 0 10.922 -0.970 3.309 0.00 0.00 C+0 HETATM 30 C UNK 0 10.288 -0.755 2.102 0.00 0.00 C+0 HETATM 31 N UNK 0 8.256 1.066 1.098 0.00 0.00 N+0 HETATM 32 C UNK 0 8.631 2.184 0.332 0.00 0.00 C+0 HETATM 33 O UNK 0 8.621 3.301 0.946 0.00 0.00 O+0 HETATM 34 C UNK 0 9.017 2.159 -1.069 0.00 0.00 C+0 HETATM 35 C UNK 0 10.003 3.300 -1.332 0.00 0.00 C+0 HETATM 36 C UNK 0 9.972 3.358 -2.845 0.00 0.00 C+0 HETATM 37 C UNK 0 8.756 2.561 -3.289 0.00 0.00 C+0 HETATM 38 N UNK 0 7.984 2.445 -2.035 0.00 0.00 N+0 HETATM 39 C UNK 0 6.608 2.564 -1.833 0.00 0.00 C+0 HETATM 40 O UNK 0 5.787 1.917 -2.588 0.00 0.00 O+0 HETATM 41 C UNK 0 5.936 3.403 -0.780 0.00 0.00 C+0 HETATM 42 N UNK 0 4.628 3.808 -1.248 0.00 0.00 N+0 HETATM 43 C UNK 0 3.987 5.042 -1.090 0.00 0.00 C+0 HETATM 44 O UNK 0 3.610 5.678 -2.149 0.00 0.00 O+0 HETATM 45 C UNK 0 3.676 5.733 0.182 0.00 0.00 C+0 HETATM 46 C UNK 0 4.882 6.571 0.630 0.00 0.00 C+0 HETATM 47 C UNK 0 5.182 7.565 -0.398 0.00 0.00 C+0 HETATM 48 C UNK 0 4.570 8.797 -0.369 0.00 0.00 C+0 HETATM 49 C UNK 0 4.816 9.774 -1.313 0.00 0.00 C+0 HETATM 50 C UNK 0 5.707 9.515 -2.327 0.00 0.00 C+0 HETATM 51 C UNK 0 6.337 8.302 -2.391 0.00 0.00 C+0 HETATM 52 C UNK 0 6.068 7.333 -1.422 0.00 0.00 C+0 HETATM 53 N UNK 0 3.261 4.844 1.241 0.00 0.00 N+0 HETATM 54 C UNK 0 1.952 4.341 1.413 0.00 0.00 C+0 HETATM 55 O UNK 0 1.423 4.305 2.579 0.00 0.00 O+0 HETATM 56 C UNK 0 1.116 3.835 0.308 0.00 0.00 C+0 HETATM 57 C UNK 0 0.478 5.088 -0.327 0.00 0.00 C+0 HETATM 58 N UNK 0 -0.770 4.604 -0.937 0.00 0.00 N+0 HETATM 59 C UNK 0 -0.622 4.447 -2.371 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.917 3.901 -2.914 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.649 5.039 -3.626 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.524 4.517 -4.745 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.969 4.495 -4.240 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.496 5.882 -4.431 0.00 0.00 C+0 HETATM 65 O UNK 0 -6.464 6.145 -5.184 0.00 0.00 O+0 HETATM 66 O UNK 0 -4.906 6.940 -3.756 0.00 0.00 O+0 HETATM 67 N UNK 0 -5.734 3.565 -5.040 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.960 2.975 -4.672 0.00 0.00 C+0 HETATM 69 O UNK 0 -7.957 2.992 -5.486 0.00 0.00 O+0 HETATM 70 C UNK 0 -7.242 2.305 -3.384 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.763 3.381 -2.420 0.00 0.00 C+0 HETATM 72 S UNK 0 -8.607 2.598 -1.014 0.00 0.00 S+0 HETATM 73 C UNK 0 -8.127 3.402 0.529 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.068 2.403 1.699 0.00 0.00 C+0 HETATM 75 N UNK 0 -8.980 2.912 2.674 0.00 0.00 N+0 HETATM 76 C UNK 0 -6.657 2.331 2.136 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.835 2.302 1.135 0.00 0.00 O+0 HETATM 78 N UNK 0 -6.130 2.294 3.423 0.00 0.00 N+0 HETATM 79 C UNK 0 -6.271 1.276 4.440 0.00 0.00 C+0 HETATM 80 C UNK 0 -7.702 0.824 4.640 0.00 0.00 C+0 HETATM 81 C UNK 0 -7.836 -0.252 5.695 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.372 0.207 7.057 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.535 -0.913 8.083 0.00 0.00 C+0 HETATM 84 N UNK 0 -8.907 -1.326 8.209 0.00 0.00 N+0 HETATM 85 C UNK 0 -5.386 0.112 4.229 0.00 0.00 C+0 HETATM 86 O UNK 0 -5.680 -0.656 3.248 0.00 0.00 O+0 HETATM 87 N UNK 0 -4.255 -0.231 4.999 0.00 0.00 N+0 HETATM 88 C UNK 0 -3.259 0.696 5.507 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.399 0.984 6.968 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.361 -0.149 7.914 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.216 -1.000 8.026 0.00 0.00 C+0 HETATM 92 N UNK 0 -2.220 -1.975 9.100 0.00 0.00 N+0 HETATM 93 O UNK 0 -1.218 -0.999 7.305 0.00 0.00 O+0 HETATM 94 C UNK 0 -1.886 0.440 5.049 0.00 0.00 C+0 HETATM 95 O UNK 0 -1.017 1.308 5.481 0.00 0.00 O+0 HETATM 96 N UNK 0 -1.410 -0.577 4.236 0.00 0.00 N+0 HETATM 97 C UNK 0 -1.932 -0.906 2.935 0.00 0.00 C+0 HETATM 98 C UNK 0 -2.455 -2.348 3.028 0.00 0.00 C+0 HETATM 99 S UNK 0 -1.549 -3.311 1.794 0.00 0.00 S+0 HETATM 100 C UNK 0 -2.393 -4.822 1.298 0.00 0.00 C+0 HETATM 101 C UNK 0 -2.321 -5.051 -0.216 0.00 0.00 C+0 HETATM 102 N UNK 0 -1.303 -4.167 -0.724 0.00 0.00 N+0 HETATM 103 C UNK 0 0.071 -4.366 -0.824 0.00 0.00 C+0 HETATM 104 O UNK 0 0.820 -3.493 -0.249 0.00 0.00 O+0 HETATM 105 C UNK 0 -3.674 -4.752 -0.796 0.00 0.00 C+0 HETATM 106 O UNK 0 -4.577 -4.296 -0.047 0.00 0.00 O+0 HETATM 107 N UNK 0 -4.006 -4.955 -2.161 0.00 0.00 N+0 HETATM 108 C UNK 0 -3.200 -4.533 -3.288 0.00 0.00 C+0 HETATM 109 C UNK 0 -3.478 -5.512 -4.430 0.00 0.00 C+0 HETATM 110 O UNK 0 -4.843 -5.424 -4.700 0.00 0.00 O+0 HETATM 111 C UNK 0 -3.196 -6.865 -3.915 0.00 0.00 C+0 HETATM 112 O UNK 0 -4.119 -7.687 -3.755 0.00 0.00 O+0 HETATM 113 O UNK 0 -1.906 -7.234 -3.605 0.00 0.00 O+0 HETATM 114 C UNK 0 -3.425 -3.144 -3.713 0.00 0.00 C+0 HETATM 115 O UNK 0 -2.397 -2.394 -3.897 0.00 0.00 O+0 HETATM 116 N UNK 0 -4.667 -2.517 -3.952 0.00 0.00 N+0 HETATM 117 C UNK 0 -5.775 -2.404 -3.041 0.00 0.00 C+0 HETATM 118 C UNK 0 -7.086 -2.531 -3.727 0.00 0.00 C+0 HETATM 119 O UNK 0 -7.920 -3.318 -3.209 0.00 0.00 O+0 HETATM 120 N UNK 0 -7.445 -1.829 -4.911 0.00 0.00 N+0 HETATM 121 C UNK 0 -7.178 -0.429 -5.159 0.00 0.00 C+0 HETATM 122 C UNK 0 -7.189 -0.230 -6.672 0.00 0.00 C+0 HETATM 123 C UNK 0 -6.164 -1.050 -7.354 0.00 0.00 C+0 HETATM 124 N UNK 0 -6.471 -2.244 -8.053 0.00 0.00 N+0 HETATM 125 O UNK 0 -4.970 -0.675 -7.314 0.00 0.00 O+0 HETATM 126 C UNK 0 -8.319 0.337 -4.590 0.00 0.00 C+0 HETATM 127 O UNK 0 -9.465 0.131 -5.122 0.00 0.00 O+0 HETATM 128 N UNK 0 -8.250 1.256 -3.532 0.00 0.00 N+0 HETATM 129 C UNK 0 -0.928 -0.797 1.843 0.00 0.00 C+0 HETATM 130 O UNK 0 -1.378 -1.238 0.717 0.00 0.00 O+0 HETATM 131 N UNK 0 0.369 -0.302 1.898 0.00 0.00 N+0 HETATM 132 C UNK 0 0.834 1.018 2.282 0.00 0.00 C+0 HETATM 133 C UNK 0 2.288 1.238 1.890 0.00 0.00 C+0 HETATM 134 S UNK 0 3.111 -0.381 1.999 0.00 0.00 S+0 HETATM 135 C UNK 0 3.602 -0.983 0.363 0.00 0.00 C+0 HETATM 136 C UNK 0 3.881 0.189 -0.522 0.00 0.00 C+0 HETATM 137 C UNK 0 -0.041 2.105 1.820 0.00 0.00 C+0 HETATM 138 O UNK 0 -1.067 2.326 2.571 0.00 0.00 O+0 HETATM 139 N UNK 0 0.078 2.921 0.696 0.00 0.00 N+0 HETATM 140 H UNK 0 1.627 -6.913 1.435 0.00 0.00 H+0 HETATM 141 H UNK 0 3.023 -6.747 0.265 0.00 0.00 H+0 HETATM 142 H UNK 0 2.045 -5.319 0.728 0.00 0.00 H+0 HETATM 143 H UNK 0 0.113 -7.010 -0.156 0.00 0.00 H+0 HETATM 144 H UNK 0 0.721 -8.547 -1.650 0.00 0.00 H+0 HETATM 145 H UNK 0 2.329 -8.345 -0.899 0.00 0.00 H+0 HETATM 146 H UNK 0 1.954 -7.494 -2.419 0.00 0.00 H+0 HETATM 147 H UNK 0 0.041 -5.851 -2.253 0.00 0.00 H+0 HETATM 148 H UNK 0 1.827 -5.208 -3.312 0.00 0.00 H+0 HETATM 149 H UNK 0 5.176 -3.864 -1.843 0.00 0.00 H+0 HETATM 150 H UNK 0 5.048 -5.856 -2.990 0.00 0.00 H+0 HETATM 151 H UNK 0 4.192 -6.718 -1.723 0.00 0.00 H+0 HETATM 152 H UNK 0 7.422 -5.244 -2.696 0.00 0.00 H+0 HETATM 153 H UNK 0 9.587 -5.913 -1.779 0.00 0.00 H+0 HETATM 154 H UNK 0 9.690 -7.389 0.178 0.00 0.00 H+0 HETATM 155 H UNK 0 7.605 -8.191 1.198 0.00 0.00 H+0 HETATM 156 H UNK 0 5.424 -7.567 0.336 0.00 0.00 H+0 HETATM 157 H UNK 0 4.900 -5.303 0.615 0.00 0.00 H+0 HETATM 158 H UNK 0 5.376 -1.949 -0.473 0.00 0.00 H+0 HETATM 159 H UNK 0 5.447 -2.033 2.512 0.00 0.00 H+0 HETATM 160 H UNK 0 6.998 0.132 -0.346 0.00 0.00 H+0 HETATM 161 H UNK 0 9.162 -0.881 -0.309 0.00 0.00 H+0 HETATM 162 H UNK 0 7.891 -2.125 0.127 0.00 0.00 H+0 HETATM 163 H UNK 0 7.746 -2.891 2.477 0.00 0.00 H+0 HETATM 164 H UNK 0 8.847 -3.257 4.580 0.00 0.00 H+0 HETATM 165 H UNK 0 10.910 -2.045 5.170 0.00 0.00 H+0 HETATM 166 H UNK 0 11.833 -0.444 3.583 0.00 0.00 H+0 HETATM 167 H UNK 0 10.672 -0.048 1.374 0.00 0.00 H+0 HETATM 168 H UNK 0 8.557 0.973 2.116 0.00 0.00 H+0 HETATM 169 H UNK 0 9.569 1.220 -1.344 0.00 0.00 H+0 HETATM 170 H UNK 0 9.597 4.261 -0.956 0.00 0.00 H+0 HETATM 171 H UNK 0 11.002 3.097 -0.921 0.00 0.00 H+0 HETATM 172 H UNK 0 9.937 4.403 -3.206 0.00 0.00 H+0 HETATM 173 H UNK 0 10.901 2.905 -3.262 0.00 0.00 H+0 HETATM 174 H UNK 0 8.259 3.095 -4.082 0.00 0.00 H+0 HETATM 175 H UNK 0 9.128 1.552 -3.596 0.00 0.00 H+0 HETATM 176 H UNK 0 6.578 4.249 -0.543 0.00 0.00 H+0 HETATM 177 H UNK 0 5.866 2.817 0.185 0.00 0.00 H+0 HETATM 178 H UNK 0 4.099 3.057 -1.795 0.00 0.00 H+0 HETATM 179 H UNK 0 2.883 6.533 0.012 0.00 0.00 H+0 HETATM 180 H UNK 0 4.551 7.124 1.553 0.00 0.00 H+0 HETATM 181 H UNK 0 5.726 5.940 0.942 0.00 0.00 H+0 HETATM 182 H UNK 0 3.846 9.081 0.403 0.00 0.00 H+0 HETATM 183 H UNK 0 4.350 10.747 -1.309 0.00 0.00 H+0 HETATM 184 H UNK 0 5.933 10.267 -3.097 0.00 0.00 H+0 HETATM 185 H UNK 0 7.027 8.115 -3.183 0.00 0.00 H+0 HETATM 186 H UNK 0 6.588 6.414 -1.524 0.00 0.00 H+0 HETATM 187 H UNK 0 3.986 4.536 1.954 0.00 0.00 H+0 HETATM 188 H UNK 0 1.746 3.410 -0.532 0.00 0.00 H+0 HETATM 189 H UNK 0 1.073 5.487 -1.150 0.00 0.00 H+0 HETATM 190 H UNK 0 0.196 5.792 0.460 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.569 5.247 -0.771 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.370 5.454 -2.791 0.00 0.00 H+0 HETATM 193 H UNK 0 0.203 3.763 -2.631 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.737 3.098 -3.653 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.565 3.475 -2.134 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.282 5.541 -2.853 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.936 5.817 -3.982 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.446 5.282 -5.571 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.225 3.509 -5.098 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.899 4.198 -3.184 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.809 7.864 -4.205 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.349 3.304 -5.991 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.326 1.912 -2.931 0.00 0.00 H+0 HETATM 204 H UNK 0 -8.501 4.037 -2.922 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.969 4.010 -2.018 0.00 0.00 H+0 HETATM 206 H UNK 0 -8.831 4.222 0.707 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.134 3.870 0.348 0.00 0.00 H+0 HETATM 208 H UNK 0 -8.420 1.404 1.301 0.00 0.00 H+0 HETATM 209 H UNK 0 -8.963 3.941 2.660 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.919 2.565 2.464 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.518 3.128 3.727 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.976 1.700 5.448 0.00 0.00 H+0 HETATM 213 H UNK 0 -8.138 0.392 3.705 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.334 1.672 5.030 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.899 -0.587 5.795 0.00 0.00 H+0 HETATM 216 H UNK 0 -7.291 -1.189 5.383 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.105 1.001 7.387 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.366 0.613 7.060 0.00 0.00 H+0 HETATM 219 H UNK 0 -7.195 -0.476 9.049 0.00 0.00 H+0 HETATM 220 H UNK 0 -6.922 -1.756 7.755 0.00 0.00 H+0 HETATM 221 H UNK 0 -9.554 -0.579 8.494 0.00 0.00 H+0 HETATM 222 H UNK 0 -9.222 -1.891 7.386 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.057 -1.249 5.266 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.540 1.749 5.041 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.495 1.636 7.237 0.00 0.00 H+0 HETATM 226 H UNK 0 -4.245 1.693 7.174 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.295 -0.779 7.661 0.00 0.00 H+0 HETATM 228 H UNK 0 -3.635 0.207 8.971 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.098 -2.505 9.226 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.357 -2.059 9.648 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.597 -1.193 4.553 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.817 -0.239 2.696 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.530 -2.375 2.728 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.278 -2.786 4.014 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.457 -4.727 1.585 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.001 -5.703 1.857 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.031 -6.083 -0.370 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.721 -3.223 -1.056 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.913 -5.462 -2.410 0.00 0.00 H+0 HETATM 240 H UNK 0 -2.145 -4.639 -2.947 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.851 -5.270 -5.312 0.00 0.00 H+0 HETATM 242 H UNK 0 -5.045 -5.692 -5.636 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.122 -7.234 -4.237 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.835 -2.063 -4.905 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.799 -1.411 -2.537 0.00 0.00 H+0 HETATM 246 H UNK 0 -5.691 -3.232 -2.317 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.939 -2.360 -5.659 0.00 0.00 H+0 HETATM 248 H UNK 0 -6.217 -0.085 -4.722 0.00 0.00 H+0 HETATM 249 H UNK 0 -7.126 0.840 -6.961 0.00 0.00 H+0 HETATM 250 H UNK 0 -8.203 -0.586 -7.011 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.072 -2.212 -8.926 0.00 0.00 H+0 HETATM 252 H UNK 0 -6.143 -3.189 -7.770 0.00 0.00 H+0 HETATM 253 H UNK 0 -8.972 1.217 -2.752 0.00 0.00 H+0 HETATM 254 H UNK 0 1.159 -0.971 1.621 0.00 0.00 H+0 HETATM 255 H UNK 0 0.854 1.048 3.413 0.00 0.00 H+0 HETATM 256 H UNK 0 2.407 1.561 0.851 0.00 0.00 H+0 HETATM 257 H UNK 0 2.789 1.888 2.641 0.00 0.00 H+0 HETATM 258 H UNK 0 2.799 -1.584 -0.113 0.00 0.00 H+0 HETATM 259 H UNK 0 4.309 1.048 0.007 0.00 0.00 H+0 HETATM 260 H UNK 0 4.459 -0.160 -1.394 0.00 0.00 H+0 HETATM 261 H UNK 0 2.888 0.523 -0.941 0.00 0.00 H+0 HETATM 262 H UNK 0 -0.726 2.886 -0.027 0.00 0.00 H+0 CONECT 1 2 140 141 142 CONECT 2 1 3 4 143 CONECT 3 2 144 145 146 CONECT 4 2 5 103 147 CONECT 5 4 6 148 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 16 149 CONECT 9 8 10 150 151 CONECT 10 9 11 15 CONECT 11 10 12 152 CONECT 12 11 13 153 CONECT 13 12 14 154 CONECT 14 13 15 155 CONECT 15 14 10 156 CONECT 16 8 17 157 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 135 158 CONECT 20 19 21 159 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 31 160 CONECT 24 23 25 161 162 CONECT 25 24 26 30 CONECT 26 25 27 163 CONECT 27 26 28 164 CONECT 28 27 29 165 CONECT 29 28 30 166 CONECT 30 29 25 167 CONECT 31 23 32 168 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 38 169 CONECT 35 34 36 170 171 CONECT 36 35 37 172 173 CONECT 37 36 38 174 175 CONECT 38 37 39 34 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 176 177 CONECT 42 41 43 178 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 53 179 CONECT 46 45 47 180 181 CONECT 47 46 48 52 CONECT 48 47 49 182 CONECT 49 48 50 183 CONECT 50 49 51 184 CONECT 51 50 52 185 CONECT 52 51 47 186 CONECT 53 45 54 187 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 139 188 CONECT 57 56 58 189 190 CONECT 58 57 59 191 CONECT 59 58 60 192 193 CONECT 60 59 61 194 195 CONECT 61 60 62 196 197 CONECT 62 61 63 198 199 CONECT 63 62 64 67 200 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 201 CONECT 67 63 68 202 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 128 203 CONECT 71 70 72 204 205 CONECT 72 71 73 CONECT 73 72 74 206 207 CONECT 74 73 75 76 208 CONECT 75 74 209 210 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 211 CONECT 79 78 80 85 212 CONECT 80 79 81 213 214 CONECT 81 80 82 215 216 CONECT 82 81 83 217 218 CONECT 83 82 84 219 220 CONECT 84 83 221 222 CONECT 85 79 86 87 CONECT 86 85 CONECT 87 85 88 223 CONECT 88 87 89 94 224 CONECT 89 88 90 225 226 CONECT 90 89 91 227 228 CONECT 91 90 92 93 CONECT 92 91 229 230 CONECT 93 91 CONECT 94 88 95 96 CONECT 95 94 CONECT 96 94 97 231 CONECT 97 96 98 129 232 CONECT 98 97 99 233 234 CONECT 99 98 100 CONECT 100 99 101 235 236 CONECT 101 100 102 105 237 CONECT 102 101 103 238 CONECT 103 102 104 4 CONECT 104 103 CONECT 105 101 106 107 CONECT 106 105 CONECT 107 105 108 239 CONECT 108 107 109 114 240 CONECT 109 108 110 111 241 CONECT 110 109 242 CONECT 111 109 112 113 CONECT 112 111 CONECT 113 111 243 CONECT 114 108 115 116 CONECT 115 114 CONECT 116 114 117 244 CONECT 117 116 118 245 246 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 121 247 CONECT 121 120 122 126 248 CONECT 122 121 123 249 250 CONECT 123 122 124 125 CONECT 124 123 251 252 CONECT 125 123 CONECT 126 121 127 128 CONECT 127 126 CONECT 128 126 70 253 CONECT 129 97 130 131 CONECT 130 129 CONECT 131 129 132 254 CONECT 132 131 133 137 255 CONECT 133 132 134 256 257 CONECT 134 133 135 CONECT 135 134 136 19 258 CONECT 136 135 259 260 261 CONECT 137 132 138 139 CONECT 138 137 CONECT 139 137 56 262 CONECT 140 1 CONECT 141 1 CONECT 142 1 CONECT 143 2 CONECT 144 3 CONECT 145 3 CONECT 146 3 CONECT 147 4 CONECT 148 5 CONECT 149 8 CONECT 150 9 CONECT 151 9 CONECT 152 11 CONECT 153 12 CONECT 154 13 CONECT 155 14 CONECT 156 15 CONECT 157 16 CONECT 158 19 CONECT 159 20 CONECT 160 23 CONECT 161 24 CONECT 162 24 CONECT 163 26 CONECT 164 27 CONECT 165 28 CONECT 166 29 CONECT 167 30 CONECT 168 31 CONECT 169 34 CONECT 170 35 CONECT 171 35 CONECT 172 36 CONECT 173 36 CONECT 174 37 CONECT 175 37 CONECT 176 41 CONECT 177 41 CONECT 178 42 CONECT 179 45 CONECT 180 46 CONECT 181 46 CONECT 182 48 CONECT 183 49 CONECT 184 50 CONECT 185 51 CONECT 186 52 CONECT 187 53 CONECT 188 56 CONECT 189 57 CONECT 190 57 CONECT 191 58 CONECT 192 59 CONECT 193 59 CONECT 194 60 CONECT 195 60 CONECT 196 61 CONECT 197 61 CONECT 198 62 CONECT 199 62 CONECT 200 63 CONECT 201 66 CONECT 202 67 CONECT 203 70 CONECT 204 71 CONECT 205 71 CONECT 206 73 CONECT 207 73 CONECT 208 74 CONECT 209 75 CONECT 210 75 CONECT 211 78 CONECT 212 79 CONECT 213 80 CONECT 214 80 CONECT 215 81 CONECT 216 81 CONECT 217 82 CONECT 218 82 CONECT 219 83 CONECT 220 83 CONECT 221 84 CONECT 222 84 CONECT 223 87 CONECT 224 88 CONECT 225 89 CONECT 226 89 CONECT 227 90 CONECT 228 90 CONECT 229 92 CONECT 230 92 CONECT 231 96 CONECT 232 97 CONECT 233 98 CONECT 234 98 CONECT 235 100 CONECT 236 100 CONECT 237 101 CONECT 238 102 CONECT 239 107 CONECT 240 108 CONECT 241 109 CONECT 242 110 CONECT 243 113 CONECT 244 116 CONECT 245 117 CONECT 246 117 CONECT 247 120 CONECT 248 121 CONECT 249 122 CONECT 250 122 CONECT 251 124 CONECT 252 124 CONECT 253 128 CONECT 254 131 CONECT 255 132 CONECT 256 133 CONECT 257 133 CONECT 258 135 CONECT 259 136 CONECT 260 136 CONECT 261 136 CONECT 262 139 MASTER 0 0 0 0 0 0 0 0 262 0 538 0 END SMILES for NP0010913 (PA48009)[H]OC(=O)[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(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@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C5([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC2([H])[H])C([H])([H])S[C@@]3([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0010913 (PA48009)InChI=1S/C88H123N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-139-45(3)68(86(132)102-55(76(122)108-67)34-48-22-11-6-12-23-48)109-77(123)54(33-47-20-9-5-10-21-47)101-83(129)62-26-17-31-111(62)66(115)38-95-72(118)53(32-46-18-7-4-8-19-46)100-78(124)57(103-81(61)127)36-93-30-16-14-25-52(87(133)134)99-79(125)58(105-75(121)56(35-64(92)113)96-65(114)37-94-84(130)69(110-82(60)128)70(116)88(135)136)40-137-39-49(90)71(117)97-50(24-13-15-29-89)73(119)98-51(74(120)104-59)27-28-63(91)112/h4-12,18-23,44-45,49-62,67-70,93,116H,13-17,24-43,89-90H2,1-3H3,(H2,91,112)(H2,92,113)(H,94,130)(H,95,118)(H,96,114)(H,97,117)(H,98,119)(H,99,125)(H,100,124)(H,101,129)(H,102,132)(H,103,127)(H,104,120)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,128)(H,133,134)(H,135,136)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,67-,68+,69-,70-/m0/s1 3D Structure for NP0010913 (PA48009) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C88H123N23O25S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1999.2700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1997.82226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-31-[(S)-carboxy(hydroxy)methyl]-70-methyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-31-[(S)-carboxy(hydroxy)methyl]-25-isopropyl-70-methyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)[C@H]4CSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CSC[C@H](NC1=O)C(=O)N[C@@H]([C@H](O)C(O)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N4)C(=O)N[C@@H](CS[C@H]2C)C(=O)N3)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H123N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-139-45(3)68(86(132)102-55(76(122)108-67)34-48-22-11-6-12-23-48)109-77(123)54(33-47-20-9-5-10-21-47)101-83(129)62-26-17-31-111(62)66(115)38-95-72(118)53(32-46-18-7-4-8-19-46)100-78(124)57(103-81(61)127)36-93-30-16-14-25-52(87(133)134)99-79(125)58(105-75(121)56(35-64(92)113)96-65(114)37-94-84(130)69(110-82(60)128)70(116)88(135)136)40-137-39-49(90)71(117)97-50(24-13-15-29-89)73(119)98-51(74(120)104-59)27-28-63(91)112/h4-12,18-23,44-45,49-62,67-70,93,116H,13-17,24-43,89-90H2,1-3H3,(H2,91,112)(H2,92,113)(H,94,130)(H,95,118)(H,96,114)(H,97,117)(H,98,119)(H,99,125)(H,100,124)(H,101,129)(H,102,132)(H,103,127)(H,104,120)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,128)(H,133,134)(H,135,136)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,67-,68+,69-,70-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BPIFGBWRBGTMHX-CREJVHTASA-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 | NPA028482 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28296173 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 92043271 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
