Showing NP-Card for Fuscopeptin A (NP0023058)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:11:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023058 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Fuscopeptin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Fuscopeptin A is found in Pseudomonas fuscovaginae. It was first documented in 1996 (PMID: 8601458). Based on a literature review very few articles have been published on N-[(2E)-1-[2-({1-[(1-{[1-({1-[(1-{[1-({[(1-{[1-({1-[(1-{[(1Z)-1-{[6,9-bis(1-aminoethyl)-3-benzyl-5,8,11,14-tetrahydroxy-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023058 (Fuscopeptin A)
Mrv1652307042108133D
268270 0 0 0 0 999 V2000
-9.9866 -2.2792 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4015 -2.1119 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6288 -1.6958 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9401 -1.2582 1.8561 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5551 0.1072 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7903 0.7169 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9849 0.8826 3.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5809 1.2715 2.6305 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 0.1663 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5713 -0.9955 2.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5867 -0.3145 1.8845 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9437 -1.1661 3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9525 -1.2982 0.7637 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 -1.3120 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 -0.0166 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 -1.3585 -1.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6802 -1.3422 -1.6755 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 -0.7626 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 0.1014 -3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 -1.1297 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3924 -1.8394 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3836 -0.0290 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 0.5394 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 0.5094 -3.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 1.7048 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6363 1.5386 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 0.4250 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 0.0296 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -0.4692 -1.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2320 -0.2982 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 0.8375 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7222 1.5586 -1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8897 1.6133 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4218 0.7725 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7782 2.1435 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0557 1.2138 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6561 0.0178 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7096 1.6827 -2.8816 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6928 1.8487 -4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7939 0.9966 -3.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 1.7101 -3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8638 2.8639 -2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1982 1.5385 -4.2709 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5480 0.2054 -4.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2531 2.1506 -3.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0228 1.5112 -1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1350 0.7731 -1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9732 1.9342 -0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1998 2.5903 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5724 0.6481 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8915 0.5835 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6419 1.6066 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6595 -0.7467 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9183 -1.9234 -0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5705 -2.1995 -1.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7369 -2.3754 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5678 -1.3203 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7108 -0.4939 -1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0569 -0.4263 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7234 -0.6247 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8001 -0.1463 -2.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1054 0.7902 -3.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3332 1.2788 -4.0497 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2531 1.4584 -2.8324 C 0 0 2 0 0 0 0 0 0 0 0 0
20.1956 0.2036 -2.2267 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1027 -0.7289 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6716 -1.6912 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5615 -0.6986 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2850 -0.1569 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0548 0.5440 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1445 -1.1258 -0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4929 -0.5176 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5196 0.3104 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7695 -0.7208 2.1340 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7667 0.2085 2.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4618 -0.2817 2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8904 0.0168 4.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
23.3649 0.2465 4.7054 C 0 0 2 0 0 0 0 0 0 0 0 0
23.5968 0.1355 6.1849 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0579 0.0943 6.4749 C 0 0 2 0 0 0 0 0 0 0 0 0
25.3492 -0.1097 7.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.9301 -1.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3193 -2.2854 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 -2.7186 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6878 -0.5049 -2.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0461 -0.7878 -3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 0.9316 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0708 0.6266 4.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5557 0.6238 4.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5229 1.8760 5.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0655 -1.4267 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9045 -1.6614 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4776 -0.9296 2.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8182 -0.5177 2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7677 -1.6618 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2954 -2.7013 1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1156 -1.5042 2.8069 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.8764 -0.4215 3.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.1776 0.2003 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3291 0.6770 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9782 1.8519 2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.0442 0.6004 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.3865 0.6985 0.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
-21.2878 1.4867 1.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-22.6907 1.6066 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3513 0.8844 2.9310 N 0 0 2 0 0 0 0 0 0 0 0 0
-20.8272 -0.8914 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3372 -1.1476 1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.3782 -1.4557 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.0673 -2.0306 -0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.9763 -3.1045 0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.2157 -3.9891 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8509 -3.9231 0.2318 N 0 0 1 0 0 0 0 0 0 0 0 0
-17.8525 -1.3451 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8811 -2.2059 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.0445 -0.3286 -1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.6087 1.0049 -1.4298 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.1767 2.1961 -0.8398 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.5232 2.6614 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2517 3.4735 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5123 3.8324 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.1173 3.4046 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.4417 2.5917 -2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0977 2.2248 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1345 0.9309 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2927 1.0939 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7361 0.7548 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0384 0.7013 1.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9579 1.6681 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0489 -1.5841 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 -3.2703 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3054 -1.7808 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1568 -2.3683 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7219 -1.9749 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4722 1.9363 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3007 2.2321 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7882 0.2128 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6310 -1.3019 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0263 -0.6265 3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 -2.1425 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 -2.0312 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2932 -2.4369 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 -2.0807 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -1.8740 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 -2.2356 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 -2.7622 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -1.1847 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 0.4628 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 2.6231 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 1.3112 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 2.1874 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0891 -0.2073 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -1.0645 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2854 2.5106 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 0.7105 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 -0.3187 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4173 0.9946 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 3.0350 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0091 2.7717 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 0.8881 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 2.6823 -3.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 2.0057 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6822 0.0528 -4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2876 2.2825 -5.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3119 -0.6136 -4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6630 0.0629 -5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9975 -0.0409 -5.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8826 2.7588 -3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7673 2.5920 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8212 3.3258 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7604 3.1502 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7960 1.7889 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8970 -0.0806 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0700 -0.7762 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9362 -1.9111 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4384 -2.8664 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0718 -3.1909 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6176 -3.3600 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6352 -1.6157 -3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6864 -2.4503 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3864 -1.7806 -3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9829 -0.3294 -2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5911 -1.3773 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2005 -0.2295 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7443 -1.1755 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3803 0.2968 -3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7089 1.7218 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1498 2.2600 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7025 0.4795 -4.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5683 2.1754 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1258 2.0499 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4203 -0.3330 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1042 0.2780 -4.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7910 0.1139 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1947 1.6272 -3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9163 -1.7386 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8082 -0.2629 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7437 -1.7384 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8103 1.2098 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2713 -1.1268 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6219 -1.0723 4.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2047 0.6119 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7443 1.2005 4.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8874 -0.6465 4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2271 1.1510 6.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0483 -0.6640 6.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5333 1.0567 6.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5111 -0.7204 5.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0236 -1.0276 7.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3957 -0.3304 8.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
25.9057 0.7667 8.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -2.2977 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -3.2776 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 -1.5280 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 -2.4108 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -1.9754 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 -3.1645 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -3.4237 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 -0.2980 -3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3216 -1.8816 -3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7925 -0.1477 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0328 -0.4793 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4569 0.7414 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 1.3593 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6013 1.4570 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6383 -0.2579 4.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5639 0.8790 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8622 -0.4104 4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0447 1.4129 4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3689 1.6442 6.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3024 2.7157 5.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6024 2.2094 4.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6716 -0.9140 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7477 -0.1957 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6171 -2.4590 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8549 -0.8185 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6026 -0.5357 5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5553 1.0829 4.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9622 0.6231 5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4100 0.4387 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.4922 0.9623 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9400 2.5391 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.3813 0.9502 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.7065 1.4585 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.0871 2.6627 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.1434 1.3293 3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.4303 1.1829 3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0692 -1.5649 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2702 -2.7740 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0606 -2.6363 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8517 -3.5380 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8901 -3.8383 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9316 -5.0128 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6028 -4.3862 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0229 -4.7691 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4597 -0.8061 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3991 1.3188 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4966 3.0375 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0827 2.2684 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7479 3.7780 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1165 4.4342 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.1875 3.6565 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9084 2.2272 -3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5664 1.5781 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9362 1.1927 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9694 1.4369 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3083 2.7021 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0466 1.5569 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
53 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 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 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 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
29 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
16 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
7 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
3 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
103107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
110114 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 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
117125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
65 61 1 0 0 0 0
128 94 1 0 0 0 0
124119 1 0 0 0 0
1130 1 0 0 0 0
1131 1 0 0 0 0
1132 1 0 0 0 0
2133 1 0 0 0 0
4134 1 0 0 0 0
7135 1 1 0 0 0
8136 1 0 0 0 0
11137 1 6 0 0 0
12138 1 0 0 0 0
12139 1 0 0 0 0
12140 1 0 0 0 0
13141 1 0 0 0 0
16142 1 6 0 0 0
17143 1 0 0 0 0
20144 1 6 0 0 0
21145 1 0 0 0 0
21146 1 0 0 0 0
21147 1 0 0 0 0
22148 1 0 0 0 0
25149 1 0 0 0 0
25150 1 0 0 0 0
26151 1 0 0 0 0
29152 1 6 0 0 0
30153 1 0 0 0 0
33154 1 1 0 0 0
34155 1 0 0 0 0
34156 1 0 0 0 0
34157 1 0 0 0 0
35158 1 0 0 0 0
38159 1 1 0 0 0
39160 1 0 0 0 0
39161 1 0 0 0 0
39162 1 0 0 0 0
40163 1 0 0 0 0
43164 1 6 0 0 0
44165 1 0 0 0 0
44166 1 0 0 0 0
44167 1 0 0 0 0
45168 1 0 0 0 0
48169 1 1 0 0 0
49170 1 0 0 0 0
49171 1 0 0 0 0
49172 1 0 0 0 0
50173 1 0 0 0 0
53174 1 1 0 0 0
54175 1 0 0 0 0
54176 1 0 0 0 0
55177 1 1 0 0 0
56178 1 0 0 0 0
56179 1 0 0 0 0
56180 1 0 0 0 0
57181 1 0 0 0 0
57182 1 0 0 0 0
57183 1 0 0 0 0
58184 1 0 0 0 0
61185 1 6 0 0 0
62186 1 0 0 0 0
62187 1 0 0 0 0
63188 1 0 0 0 0
63189 1 0 0 0 0
64190 1 0 0 0 0
64191 1 0 0 0 0
69192 1 0 0 0 0
70193 1 0 0 0 0
70194 1 0 0 0 0
70195 1 0 0 0 0
71196 1 0 0 0 0
74197 1 0 0 0 0
74198 1 0 0 0 0
75199 1 1 0 0 0
76200 1 0 0 0 0
77201 1 0 0 0 0
77202 1 0 0 0 0
78203 1 0 0 0 0
78204 1 0 0 0 0
79205 1 0 0 0 0
79206 1 0 0 0 0
80207 1 0 0 0 0
80208 1 0 0 0 0
81209 1 0 0 0 0
81210 1 0 0 0 0
81211 1 0 0 0 0
82212 1 6 0 0 0
83213 1 0 0 0 0
83214 1 0 0 0 0
83215 1 0 0 0 0
84216 1 0 0 0 0
84217 1 0 0 0 0
84218 1 0 0 0 0
85219 1 6 0 0 0
86220 1 0 0 0 0
86221 1 0 0 0 0
86222 1 0 0 0 0
87223 1 0 0 0 0
87224 1 0 0 0 0
87225 1 0 0 0 0
88226 1 6 0 0 0
89227 1 0 0 0 0
89228 1 0 0 0 0
89229 1 0 0 0 0
90230 1 0 0 0 0
90231 1 0 0 0 0
90232 1 0 0 0 0
93233 1 0 0 0 0
94234 1 1 0 0 0
97235 1 0 0 0 0
98236 1 1 0 0 0
99237 1 0 0 0 0
99238 1 0 0 0 0
99239 1 0 0 0 0
102240 1 0 0 0 0
103241 1 6 0 0 0
104242 1 1 0 0 0
105243 1 0 0 0 0
105244 1 0 0 0 0
105245 1 0 0 0 0
106246 1 0 0 0 0
106247 1 0 0 0 0
109248 1 0 0 0 0
110249 1 6 0 0 0
111250 1 1 0 0 0
112251 1 0 0 0 0
112252 1 0 0 0 0
112253 1 0 0 0 0
113254 1 0 0 0 0
113255 1 0 0 0 0
116256 1 0 0 0 0
117257 1 6 0 0 0
118258 1 0 0 0 0
118259 1 0 0 0 0
120260 1 0 0 0 0
121261 1 0 0 0 0
122262 1 0 0 0 0
123263 1 0 0 0 0
124264 1 0 0 0 0
128265 1 6 0 0 0
129266 1 0 0 0 0
129267 1 0 0 0 0
129268 1 0 0 0 0
M END
3D MOL for NP0023058 (Fuscopeptin A)
RDKit 3D
268270 0 0 0 0 0 0 0 0999 V2000
-9.9866 -2.2792 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4015 -2.1119 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6288 -1.6958 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9401 -1.2582 1.8561 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5551 0.1072 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7903 0.7169 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9849 0.8826 3.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5809 1.2715 2.6305 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 0.1663 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5713 -0.9955 2.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5867 -0.3145 1.8845 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9437 -1.1661 3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9525 -1.2982 0.7637 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 -1.3120 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 -0.0166 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 -1.3585 -1.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6802 -1.3422 -1.6755 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 -0.7626 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 0.1014 -3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 -1.1297 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3924 -1.8394 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3836 -0.0290 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 0.5394 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 0.5094 -3.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 1.7048 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 1.5386 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 0.4250 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 0.0296 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -0.4692 -1.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2320 -0.2982 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 0.8375 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7222 1.5586 -1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8897 1.6133 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4218 0.7725 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7782 2.1435 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0557 1.2138 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6561 0.0178 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7096 1.6827 -2.8816 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6928 1.8487 -4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7939 0.9966 -3.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 1.7101 -3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8638 2.8639 -2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1982 1.5385 -4.2709 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5480 0.2054 -4.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2531 2.1506 -3.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0228 1.5112 -1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1350 0.7731 -1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9732 1.9342 -0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1998 2.5903 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5724 0.6481 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8915 0.5835 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6419 1.6066 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6595 -0.7467 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9183 -1.9234 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5705 -2.1995 -1.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7369 -2.3754 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5678 -1.3203 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7108 -0.4939 -1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0569 -0.4263 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7234 -0.6247 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8001 -0.1463 -2.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1054 0.7902 -3.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3332 1.2788 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2531 1.4584 -2.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1956 0.2036 -2.2267 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1027 -0.7289 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6716 -1.6912 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5615 -0.6986 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2850 -0.1569 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0548 0.5440 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1445 -1.1258 -0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4929 -0.5176 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5196 0.3104 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7695 -0.7208 2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7667 0.2085 2.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4618 -0.2817 2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8904 0.0168 4.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3649 0.2465 4.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5968 0.1355 6.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0579 0.0943 6.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3492 -0.1097 7.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.9301 -1.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3193 -2.2854 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 -2.7186 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6878 -0.5049 -2.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0461 -0.7878 -3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 0.9316 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0708 0.6266 4.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5557 0.6238 4.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5229 1.8760 5.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0655 -1.4267 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9045 -1.6614 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4776 -0.9296 2.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8182 -0.5177 2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7677 -1.6618 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2954 -2.7013 1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1156 -1.5042 2.8069 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.8764 -0.4215 3.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.1776 0.2003 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3291 0.6770 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9782 1.8519 2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.0442 0.6004 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.3865 0.6985 0.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
-21.2878 1.4867 1.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-22.6907 1.6066 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3513 0.8844 2.9310 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.8272 -0.8914 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3372 -1.1476 1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.3782 -1.4557 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.0673 -2.0306 -0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.9763 -3.1045 0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.2157 -3.9891 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8509 -3.9231 0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.8525 -1.3451 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8811 -2.2059 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.0445 -0.3286 -1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.6087 1.0049 -1.4298 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.1767 2.1961 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5232 2.6614 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2517 3.4735 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5123 3.8324 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.1173 3.4046 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.4417 2.5917 -2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0977 2.2248 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1345 0.9309 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2927 1.0939 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7361 0.7548 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0384 0.7013 1.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9579 1.6681 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0489 -1.5841 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 -3.2703 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3054 -1.7808 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1568 -2.3683 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7219 -1.9749 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4722 1.9363 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3007 2.2321 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7882 0.2128 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6310 -1.3019 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0263 -0.6265 3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 -2.1425 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 -2.0312 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2932 -2.4369 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 -2.0807 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -1.8740 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 -2.2356 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 -2.7622 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -1.1847 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 0.4628 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 2.6231 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 1.3112 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 2.1874 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0891 -0.2073 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -1.0645 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2854 2.5106 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 0.7105 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 -0.3187 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4173 0.9946 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 3.0350 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0091 2.7717 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 0.8881 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 2.6823 -3.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 2.0057 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6822 0.0528 -4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2876 2.2825 -5.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3119 -0.6136 -4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6630 0.0629 -5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9975 -0.0409 -5.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8826 2.7588 -3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7673 2.5920 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8212 3.3258 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7604 3.1502 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7960 1.7889 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8970 -0.0806 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0700 -0.7762 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9362 -1.9111 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4384 -2.8664 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0718 -3.1909 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6176 -3.3600 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6352 -1.6157 -3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6864 -2.4503 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3864 -1.7806 -3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9829 -0.3294 -2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5911 -1.3773 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2005 -0.2295 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7443 -1.1755 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3803 0.2968 -3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7089 1.7218 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1498 2.2600 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7025 0.4795 -4.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5683 2.1754 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1258 2.0499 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4203 -0.3330 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1042 0.2780 -4.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7910 0.1139 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1947 1.6272 -3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9163 -1.7386 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8082 -0.2629 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7437 -1.7384 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8103 1.2098 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2713 -1.1268 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6219 -1.0723 4.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2047 0.6119 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7443 1.2005 4.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8874 -0.6465 4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2271 1.1510 6.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0483 -0.6640 6.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5333 1.0567 6.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5111 -0.7204 5.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0236 -1.0276 7.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3957 -0.3304 8.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
25.9057 0.7667 8.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -2.2977 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -3.2776 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 -1.5280 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 -2.4108 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -1.9754 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 -3.1645 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -3.4237 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 -0.2980 -3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3216 -1.8816 -3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7925 -0.1477 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0328 -0.4793 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4569 0.7414 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 1.3593 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6013 1.4570 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6383 -0.2579 4.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5639 0.8790 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8622 -0.4104 4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0447 1.4129 4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3689 1.6442 6.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3024 2.7157 5.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6024 2.2094 4.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6716 -0.9140 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7477 -0.1957 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6171 -2.4590 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8549 -0.8185 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6026 -0.5357 5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5553 1.0829 4.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9622 0.6231 5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4100 0.4387 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.4922 0.9623 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9400 2.5391 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.3813 0.9502 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.7065 1.4585 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.0871 2.6627 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.1434 1.3293 3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.4303 1.1829 3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0692 -1.5649 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2702 -2.7740 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0606 -2.6363 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8517 -3.5380 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8901 -3.8383 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9316 -5.0128 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6028 -4.3862 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0229 -4.7691 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4597 -0.8061 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3991 1.3188 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4966 3.0375 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0827 2.2684 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7479 3.7780 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1165 4.4342 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.1875 3.6565 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9084 2.2272 -3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5664 1.5781 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9362 1.1927 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9694 1.4369 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3083 2.7021 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0466 1.5569 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
53 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 2 0
69 70 1 0
68 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
29 82 1 0
82 83 1 0
82 84 1 0
16 85 1 0
85 86 1 0
85 87 1 0
7 88 1 0
88 89 1 0
88 90 1 0
3 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
95 97 1 0
97 98 1 0
98 99 1 0
98100 1 0
100101 2 0
100102 1 0
102103 1 0
103104 1 0
104105 1 0
104106 1 0
103107 1 0
107108 2 0
107109 1 0
109110 1 0
110111 1 0
111112 1 0
111113 1 0
110114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 2 0
120121 1 0
121122 2 0
122123 1 0
123124 2 0
117125 1 0
125126 2 0
125127 1 0
127128 1 0
128129 1 0
65 61 1 0
128 94 1 0
124119 1 0
1130 1 0
1131 1 0
1132 1 0
2133 1 0
4134 1 0
7135 1 1
8136 1 0
11137 1 6
12138 1 0
12139 1 0
12140 1 0
13141 1 0
16142 1 6
17143 1 0
20144 1 6
21145 1 0
21146 1 0
21147 1 0
22148 1 0
25149 1 0
25150 1 0
26151 1 0
29152 1 6
30153 1 0
33154 1 1
34155 1 0
34156 1 0
34157 1 0
35158 1 0
38159 1 1
39160 1 0
39161 1 0
39162 1 0
40163 1 0
43164 1 6
44165 1 0
44166 1 0
44167 1 0
45168 1 0
48169 1 1
49170 1 0
49171 1 0
49172 1 0
50173 1 0
53174 1 1
54175 1 0
54176 1 0
55177 1 1
56178 1 0
56179 1 0
56180 1 0
57181 1 0
57182 1 0
57183 1 0
58184 1 0
61185 1 6
62186 1 0
62187 1 0
63188 1 0
63189 1 0
64190 1 0
64191 1 0
69192 1 0
70193 1 0
70194 1 0
70195 1 0
71196 1 0
74197 1 0
74198 1 0
75199 1 1
76200 1 0
77201 1 0
77202 1 0
78203 1 0
78204 1 0
79205 1 0
79206 1 0
80207 1 0
80208 1 0
81209 1 0
81210 1 0
81211 1 0
82212 1 6
83213 1 0
83214 1 0
83215 1 0
84216 1 0
84217 1 0
84218 1 0
85219 1 6
86220 1 0
86221 1 0
86222 1 0
87223 1 0
87224 1 0
87225 1 0
88226 1 6
89227 1 0
89228 1 0
89229 1 0
90230 1 0
90231 1 0
90232 1 0
93233 1 0
94234 1 1
97235 1 0
98236 1 1
99237 1 0
99238 1 0
99239 1 0
102240 1 0
103241 1 6
104242 1 1
105243 1 0
105244 1 0
105245 1 0
106246 1 0
106247 1 0
109248 1 0
110249 1 6
111250 1 1
112251 1 0
112252 1 0
112253 1 0
113254 1 0
113255 1 0
116256 1 0
117257 1 6
118258 1 0
118259 1 0
120260 1 0
121261 1 0
122262 1 0
123263 1 0
124264 1 0
128265 1 6
129266 1 0
129267 1 0
129268 1 0
M END
3D SDF for NP0023058 (Fuscopeptin A)
Mrv1652307042108133D
268270 0 0 0 0 999 V2000
-9.9866 -2.2792 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4015 -2.1119 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6288 -1.6958 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9401 -1.2582 1.8561 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5551 0.1072 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7903 0.7169 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9849 0.8826 3.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5809 1.2715 2.6305 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 0.1663 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5713 -0.9955 2.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5867 -0.3145 1.8845 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9437 -1.1661 3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9525 -1.2982 0.7637 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 -1.3120 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 -0.0166 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 -1.3585 -1.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6802 -1.3422 -1.6755 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 -0.7626 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 0.1014 -3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 -1.1297 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3924 -1.8394 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3836 -0.0290 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 0.5394 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 0.5094 -3.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 1.7048 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6363 1.5386 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 0.4250 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 0.0296 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -0.4692 -1.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2320 -0.2982 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 0.8375 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7222 1.5586 -1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8897 1.6133 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4218 0.7725 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7782 2.1435 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0557 1.2138 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6561 0.0178 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7096 1.6827 -2.8816 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6928 1.8487 -4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7939 0.9966 -3.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 1.7101 -3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8638 2.8639 -2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1982 1.5385 -4.2709 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5480 0.2054 -4.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2531 2.1506 -3.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0228 1.5112 -1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1350 0.7731 -1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9732 1.9342 -0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1998 2.5903 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5724 0.6481 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8915 0.5835 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6419 1.6066 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6595 -0.7467 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9183 -1.9234 -0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5705 -2.1995 -1.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7369 -2.3754 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5678 -1.3203 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7108 -0.4939 -1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0569 -0.4263 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7234 -0.6247 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8001 -0.1463 -2.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1054 0.7902 -3.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3332 1.2788 -4.0497 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2531 1.4584 -2.8324 C 0 0 2 0 0 0 0 0 0 0 0 0
20.1956 0.2036 -2.2267 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1027 -0.7289 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6716 -1.6912 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5615 -0.6986 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2850 -0.1569 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0548 0.5440 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1445 -1.1258 -0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4929 -0.5176 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5196 0.3104 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7695 -0.7208 2.1340 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7667 0.2085 2.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4618 -0.2817 2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8904 0.0168 4.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
23.3649 0.2465 4.7054 C 0 0 2 0 0 0 0 0 0 0 0 0
23.5968 0.1355 6.1849 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0579 0.0943 6.4749 C 0 0 2 0 0 0 0 0 0 0 0 0
25.3492 -0.1097 7.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.9301 -1.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3193 -2.2854 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 -2.7186 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6878 -0.5049 -2.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0461 -0.7878 -3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 0.9316 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0708 0.6266 4.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5557 0.6238 4.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5229 1.8760 5.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0655 -1.4267 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9045 -1.6614 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4776 -0.9296 2.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8182 -0.5177 2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7677 -1.6618 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2954 -2.7013 1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1156 -1.5042 2.8069 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.8764 -0.4215 3.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.1776 0.2003 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3291 0.6770 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9782 1.8519 2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.0442 0.6004 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.3865 0.6985 0.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
-21.2878 1.4867 1.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-22.6907 1.6066 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3513 0.8844 2.9310 N 0 0 2 0 0 0 0 0 0 0 0 0
-20.8272 -0.8914 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3372 -1.1476 1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.3782 -1.4557 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.0673 -2.0306 -0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.9763 -3.1045 0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.2157 -3.9891 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8509 -3.9231 0.2318 N 0 0 1 0 0 0 0 0 0 0 0 0
-17.8525 -1.3451 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8811 -2.2059 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.0445 -0.3286 -1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.6087 1.0049 -1.4298 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.1767 2.1961 -0.8398 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.5232 2.6614 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2517 3.4735 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5123 3.8324 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.1173 3.4046 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.4417 2.5917 -2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0977 2.2248 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1345 0.9309 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2927 1.0939 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7361 0.7548 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0384 0.7013 1.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9579 1.6681 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0489 -1.5841 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 -3.2703 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3054 -1.7808 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1568 -2.3683 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7219 -1.9749 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4722 1.9363 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3007 2.2321 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7882 0.2128 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6310 -1.3019 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0263 -0.6265 3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 -2.1425 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 -2.0312 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2932 -2.4369 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 -2.0807 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -1.8740 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 -2.2356 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 -2.7622 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -1.1847 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 0.4628 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 2.6231 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 1.3112 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 2.1874 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0891 -0.2073 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -1.0645 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2854 2.5106 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 0.7105 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 -0.3187 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4173 0.9946 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 3.0350 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0091 2.7717 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 0.8881 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 2.6823 -3.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 2.0057 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6822 0.0528 -4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2876 2.2825 -5.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3119 -0.6136 -4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6630 0.0629 -5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9975 -0.0409 -5.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8826 2.7588 -3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7673 2.5920 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8212 3.3258 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7604 3.1502 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7960 1.7889 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8970 -0.0806 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0700 -0.7762 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9362 -1.9111 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4384 -2.8664 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0718 -3.1909 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6176 -3.3600 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6352 -1.6157 -3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6864 -2.4503 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3864 -1.7806 -3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9829 -0.3294 -2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5911 -1.3773 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2005 -0.2295 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7443 -1.1755 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3803 0.2968 -3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7089 1.7218 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1498 2.2600 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7025 0.4795 -4.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5683 2.1754 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1258 2.0499 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4203 -0.3330 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1042 0.2780 -4.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7910 0.1139 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1947 1.6272 -3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9163 -1.7386 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8082 -0.2629 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7437 -1.7384 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8103 1.2098 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2713 -1.1268 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6219 -1.0723 4.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2047 0.6119 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7443 1.2005 4.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8874 -0.6465 4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2271 1.1510 6.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0483 -0.6640 6.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5333 1.0567 6.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5111 -0.7204 5.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0236 -1.0276 7.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3957 -0.3304 8.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
25.9057 0.7667 8.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -2.2977 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -3.2776 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 -1.5280 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 -2.4108 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -1.9754 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 -3.1645 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -3.4237 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 -0.2980 -3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3216 -1.8816 -3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7925 -0.1477 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0328 -0.4793 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4569 0.7414 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 1.3593 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6013 1.4570 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6383 -0.2579 4.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5639 0.8790 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8622 -0.4104 4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0447 1.4129 4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3689 1.6442 6.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3024 2.7157 5.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6024 2.2094 4.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6716 -0.9140 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7477 -0.1957 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6171 -2.4590 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8549 -0.8185 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6026 -0.5357 5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5553 1.0829 4.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9622 0.6231 5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4100 0.4387 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.4922 0.9623 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9400 2.5391 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.3813 0.9502 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.7065 1.4585 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.0871 2.6627 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.1434 1.3293 3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.4303 1.1829 3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0692 -1.5649 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2702 -2.7740 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0606 -2.6363 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8517 -3.5380 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8901 -3.8383 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9316 -5.0128 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6028 -4.3862 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0229 -4.7691 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4597 -0.8061 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3991 1.3188 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4966 3.0375 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0827 2.2684 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7479 3.7780 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1165 4.4342 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.1875 3.6565 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9084 2.2272 -3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5664 1.5781 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9362 1.1927 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9694 1.4369 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3083 2.7021 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0466 1.5569 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
53 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 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 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 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
29 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
16 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
7 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
3 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
103107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
110114 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 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
117125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
65 61 1 0 0 0 0
128 94 1 0 0 0 0
124119 1 0 0 0 0
1130 1 0 0 0 0
1131 1 0 0 0 0
1132 1 0 0 0 0
2133 1 0 0 0 0
4134 1 0 0 0 0
7135 1 1 0 0 0
8136 1 0 0 0 0
11137 1 6 0 0 0
12138 1 0 0 0 0
12139 1 0 0 0 0
12140 1 0 0 0 0
13141 1 0 0 0 0
16142 1 6 0 0 0
17143 1 0 0 0 0
20144 1 6 0 0 0
21145 1 0 0 0 0
21146 1 0 0 0 0
21147 1 0 0 0 0
22148 1 0 0 0 0
25149 1 0 0 0 0
25150 1 0 0 0 0
26151 1 0 0 0 0
29152 1 6 0 0 0
30153 1 0 0 0 0
33154 1 1 0 0 0
34155 1 0 0 0 0
34156 1 0 0 0 0
34157 1 0 0 0 0
35158 1 0 0 0 0
38159 1 1 0 0 0
39160 1 0 0 0 0
39161 1 0 0 0 0
39162 1 0 0 0 0
40163 1 0 0 0 0
43164 1 6 0 0 0
44165 1 0 0 0 0
44166 1 0 0 0 0
44167 1 0 0 0 0
45168 1 0 0 0 0
48169 1 1 0 0 0
49170 1 0 0 0 0
49171 1 0 0 0 0
49172 1 0 0 0 0
50173 1 0 0 0 0
53174 1 1 0 0 0
54175 1 0 0 0 0
54176 1 0 0 0 0
55177 1 1 0 0 0
56178 1 0 0 0 0
56179 1 0 0 0 0
56180 1 0 0 0 0
57181 1 0 0 0 0
57182 1 0 0 0 0
57183 1 0 0 0 0
58184 1 0 0 0 0
61185 1 6 0 0 0
62186 1 0 0 0 0
62187 1 0 0 0 0
63188 1 0 0 0 0
63189 1 0 0 0 0
64190 1 0 0 0 0
64191 1 0 0 0 0
69192 1 0 0 0 0
70193 1 0 0 0 0
70194 1 0 0 0 0
70195 1 0 0 0 0
71196 1 0 0 0 0
74197 1 0 0 0 0
74198 1 0 0 0 0
75199 1 1 0 0 0
76200 1 0 0 0 0
77201 1 0 0 0 0
77202 1 0 0 0 0
78203 1 0 0 0 0
78204 1 0 0 0 0
79205 1 0 0 0 0
79206 1 0 0 0 0
80207 1 0 0 0 0
80208 1 0 0 0 0
81209 1 0 0 0 0
81210 1 0 0 0 0
81211 1 0 0 0 0
82212 1 6 0 0 0
83213 1 0 0 0 0
83214 1 0 0 0 0
83215 1 0 0 0 0
84216 1 0 0 0 0
84217 1 0 0 0 0
84218 1 0 0 0 0
85219 1 6 0 0 0
86220 1 0 0 0 0
86221 1 0 0 0 0
86222 1 0 0 0 0
87223 1 0 0 0 0
87224 1 0 0 0 0
87225 1 0 0 0 0
88226 1 6 0 0 0
89227 1 0 0 0 0
89228 1 0 0 0 0
89229 1 0 0 0 0
90230 1 0 0 0 0
90231 1 0 0 0 0
90232 1 0 0 0 0
93233 1 0 0 0 0
94234 1 1 0 0 0
97235 1 0 0 0 0
98236 1 1 0 0 0
99237 1 0 0 0 0
99238 1 0 0 0 0
99239 1 0 0 0 0
102240 1 0 0 0 0
103241 1 6 0 0 0
104242 1 1 0 0 0
105243 1 0 0 0 0
105244 1 0 0 0 0
105245 1 0 0 0 0
106246 1 0 0 0 0
106247 1 0 0 0 0
109248 1 0 0 0 0
110249 1 6 0 0 0
111250 1 1 0 0 0
112251 1 0 0 0 0
112252 1 0 0 0 0
112253 1 0 0 0 0
113254 1 0 0 0 0
113255 1 0 0 0 0
116256 1 0 0 0 0
117257 1 6 0 0 0
118258 1 0 0 0 0
118259 1 0 0 0 0
120260 1 0 0 0 0
121261 1 0 0 0 0
122262 1 0 0 0 0
123263 1 0 0 0 0
124264 1 0 0 0 0
128265 1 6 0 0 0
129266 1 0 0 0 0
129267 1 0 0 0 0
129268 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023058
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=O)N([H])C(=C(/[H])C([H])([H])[H])\C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C86H139N21O22/c1-22-25-27-33-55(108)38-61(109)97-57(24-3)85(127)107-35-30-34-60(107)78(120)99-58(36-40(4)5)77(119)94-49(17)71(113)92-47(15)69(111)91-48(16)70(112)93-50(18)73(115)101-63(41(6)7)79(121)89-39-62(110)90-46(14)72(114)102-64(42(8)9)80(122)95-51(19)74(116)103-65(43(10)11)81(123)98-56(23-2)76(118)106-68-53(21)129-86(128)59(37-54-31-28-26-29-32-54)100-82(124)66(44(12)87)105-83(125)67(45(13)88)104-75(117)52(20)96-84(68)126/h23-24,26,28-29,31-32,40-53,55,58-60,63-68,108H,22,25,27,30,33-39,87-88H2,1-21H3,(H,89,121)(H,90,110)(H,91,111)(H,92,113)(H,93,112)(H,94,119)(H,95,122)(H,96,126)(H,97,109)(H,98,123)(H,99,120)(H,100,124)(H,101,115)(H,102,114)(H,103,116)(H,104,117)(H,105,125)(H,106,118)/b56-23-,57-24+/t44-,45-,46+,47+,48+,49+,50-,51-,52+,53-,55+,58-,59+,60-,63+,64-,65-,66-,67-,68+/m1/s1
> <INCHI_KEY>
QPBOSUOSUAJYJU-WFMFZIQZSA-N
> <FORMULA>
C86H139N21O22
> <MOLECULAR_WEIGHT>
1819.183
> <EXACT_MASS>
1818.0403552
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
268
> <JCHEM_AVERAGE_POLARIZABILITY>
197.21239221441465
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-N-[(2E)-1-[(2R)-2-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12S,15S,16R)-6,9-bis[(1R)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanamide
> <JCHEM_LOGP>
-4.203202310666671
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
10.838847164514975
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.354564641296795
> <JCHEM_PKA_STRONGEST_BASIC>
8.619074846923489
> <JCHEM_POLAR_SURFACE_AREA>
642.6799999999998
> <JCHEM_REFRACTIVITY>
468.81159999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-[(2E)-1-[(2R)-2-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12S,15S,16R)-6,9-bis[(1R)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023058 (Fuscopeptin A)
RDKit 3D
268270 0 0 0 0 0 0 0 0999 V2000
-9.9866 -2.2792 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4015 -2.1119 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6288 -1.6958 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9401 -1.2582 1.8561 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5551 0.1072 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7903 0.7169 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9849 0.8826 3.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5809 1.2715 2.6305 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 0.1663 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5713 -0.9955 2.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5867 -0.3145 1.8845 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9437 -1.1661 3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9525 -1.2982 0.7637 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 -1.3120 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 -0.0166 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 -1.3585 -1.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6802 -1.3422 -1.6755 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 -0.7626 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 0.1014 -3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 -1.1297 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3924 -1.8394 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3836 -0.0290 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 0.5394 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 0.5094 -3.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 1.7048 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 1.5386 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 0.4250 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 0.0296 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -0.4692 -1.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2320 -0.2982 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 0.8375 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7222 1.5586 -1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8897 1.6133 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4218 0.7725 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7782 2.1435 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0557 1.2138 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6561 0.0178 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7096 1.6827 -2.8816 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6928 1.8487 -4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7939 0.9966 -3.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 1.7101 -3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8638 2.8639 -2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1982 1.5385 -4.2709 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5480 0.2054 -4.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2531 2.1506 -3.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0228 1.5112 -1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1350 0.7731 -1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9732 1.9342 -0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1998 2.5903 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5724 0.6481 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8915 0.5835 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6419 1.6066 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6595 -0.7467 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9183 -1.9234 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5705 -2.1995 -1.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7369 -2.3754 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5678 -1.3203 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7108 -0.4939 -1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0569 -0.4263 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7234 -0.6247 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8001 -0.1463 -2.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1054 0.7902 -3.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3332 1.2788 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2531 1.4584 -2.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1956 0.2036 -2.2267 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1027 -0.7289 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6716 -1.6912 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5615 -0.6986 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2850 -0.1569 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0548 0.5440 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1445 -1.1258 -0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4929 -0.5176 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5196 0.3104 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7695 -0.7208 2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7667 0.2085 2.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4618 -0.2817 2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8904 0.0168 4.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3649 0.2465 4.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5968 0.1355 6.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0579 0.0943 6.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3492 -0.1097 7.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.9301 -1.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3193 -2.2854 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 -2.7186 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6878 -0.5049 -2.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0461 -0.7878 -3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 0.9316 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0708 0.6266 4.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5557 0.6238 4.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5229 1.8760 5.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0655 -1.4267 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9045 -1.6614 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4776 -0.9296 2.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8182 -0.5177 2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7677 -1.6618 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2954 -2.7013 1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1156 -1.5042 2.8069 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.8764 -0.4215 3.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.1776 0.2003 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3291 0.6770 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9782 1.8519 2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.0442 0.6004 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.3865 0.6985 0.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
-21.2878 1.4867 1.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-22.6907 1.6066 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3513 0.8844 2.9310 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.8272 -0.8914 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3372 -1.1476 1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.3782 -1.4557 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.0673 -2.0306 -0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.9763 -3.1045 0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.2157 -3.9891 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8509 -3.9231 0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.8525 -1.3451 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8811 -2.2059 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.0445 -0.3286 -1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.6087 1.0049 -1.4298 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.1767 2.1961 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5232 2.6614 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2517 3.4735 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5123 3.8324 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.1173 3.4046 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.4417 2.5917 -2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0977 2.2248 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1345 0.9309 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2927 1.0939 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7361 0.7548 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0384 0.7013 1.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9579 1.6681 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0489 -1.5841 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 -3.2703 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3054 -1.7808 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1568 -2.3683 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7219 -1.9749 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4722 1.9363 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3007 2.2321 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7882 0.2128 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6310 -1.3019 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0263 -0.6265 3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 -2.1425 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 -2.0312 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2932 -2.4369 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 -2.0807 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -1.8740 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 -2.2356 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 -2.7622 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -1.1847 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 0.4628 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 2.6231 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 1.3112 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 2.1874 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0891 -0.2073 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -1.0645 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2854 2.5106 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 0.7105 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 -0.3187 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4173 0.9946 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 3.0350 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0091 2.7717 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 0.8881 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 2.6823 -3.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 2.0057 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6822 0.0528 -4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2876 2.2825 -5.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3119 -0.6136 -4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6630 0.0629 -5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9975 -0.0409 -5.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8826 2.7588 -3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7673 2.5920 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8212 3.3258 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7604 3.1502 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7960 1.7889 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8970 -0.0806 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0700 -0.7762 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9362 -1.9111 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4384 -2.8664 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0718 -3.1909 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6176 -3.3600 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6352 -1.6157 -3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6864 -2.4503 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3864 -1.7806 -3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9829 -0.3294 -2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5911 -1.3773 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2005 -0.2295 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7443 -1.1755 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3803 0.2968 -3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7089 1.7218 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1498 2.2600 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7025 0.4795 -4.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5683 2.1754 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1258 2.0499 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4203 -0.3330 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1042 0.2780 -4.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7910 0.1139 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1947 1.6272 -3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9163 -1.7386 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8082 -0.2629 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7437 -1.7384 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8103 1.2098 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2713 -1.1268 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6219 -1.0723 4.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2047 0.6119 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7443 1.2005 4.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8874 -0.6465 4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2271 1.1510 6.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0483 -0.6640 6.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5333 1.0567 6.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5111 -0.7204 5.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0236 -1.0276 7.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3957 -0.3304 8.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
25.9057 0.7667 8.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -2.2977 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -3.2776 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 -1.5280 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 -2.4108 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -1.9754 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 -3.1645 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -3.4237 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 -0.2980 -3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3216 -1.8816 -3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7925 -0.1477 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0328 -0.4793 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4569 0.7414 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 1.3593 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6013 1.4570 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6383 -0.2579 4.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5639 0.8790 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8622 -0.4104 4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0447 1.4129 4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3689 1.6442 6.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3024 2.7157 5.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6024 2.2094 4.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6716 -0.9140 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7477 -0.1957 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6171 -2.4590 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8549 -0.8185 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6026 -0.5357 5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5553 1.0829 4.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9622 0.6231 5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4100 0.4387 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.4922 0.9623 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9400 2.5391 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.3813 0.9502 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.7065 1.4585 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.0871 2.6627 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.1434 1.3293 3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.4303 1.1829 3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0692 -1.5649 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2702 -2.7740 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0606 -2.6363 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8517 -3.5380 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8901 -3.8383 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9316 -5.0128 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6028 -4.3862 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0229 -4.7691 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4597 -0.8061 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3991 1.3188 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4966 3.0375 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0827 2.2684 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7479 3.7780 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1165 4.4342 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.1875 3.6565 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9084 2.2272 -3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5664 1.5781 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9362 1.1927 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9694 1.4369 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3083 2.7021 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0466 1.5569 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
53 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 2 0
69 70 1 0
68 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
29 82 1 0
82 83 1 0
82 84 1 0
16 85 1 0
85 86 1 0
85 87 1 0
7 88 1 0
88 89 1 0
88 90 1 0
3 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
95 97 1 0
97 98 1 0
98 99 1 0
98100 1 0
100101 2 0
100102 1 0
102103 1 0
103104 1 0
104105 1 0
104106 1 0
103107 1 0
107108 2 0
107109 1 0
109110 1 0
110111 1 0
111112 1 0
111113 1 0
110114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 2 0
120121 1 0
121122 2 0
122123 1 0
123124 2 0
117125 1 0
125126 2 0
125127 1 0
127128 1 0
128129 1 0
65 61 1 0
128 94 1 0
124119 1 0
1130 1 0
1131 1 0
1132 1 0
2133 1 0
4134 1 0
7135 1 1
8136 1 0
11137 1 6
12138 1 0
12139 1 0
12140 1 0
13141 1 0
16142 1 6
17143 1 0
20144 1 6
21145 1 0
21146 1 0
21147 1 0
22148 1 0
25149 1 0
25150 1 0
26151 1 0
29152 1 6
30153 1 0
33154 1 1
34155 1 0
34156 1 0
34157 1 0
35158 1 0
38159 1 1
39160 1 0
39161 1 0
39162 1 0
40163 1 0
43164 1 6
44165 1 0
44166 1 0
44167 1 0
45168 1 0
48169 1 1
49170 1 0
49171 1 0
49172 1 0
50173 1 0
53174 1 1
54175 1 0
54176 1 0
55177 1 1
56178 1 0
56179 1 0
56180 1 0
57181 1 0
57182 1 0
57183 1 0
58184 1 0
61185 1 6
62186 1 0
62187 1 0
63188 1 0
63189 1 0
64190 1 0
64191 1 0
69192 1 0
70193 1 0
70194 1 0
70195 1 0
71196 1 0
74197 1 0
74198 1 0
75199 1 1
76200 1 0
77201 1 0
77202 1 0
78203 1 0
78204 1 0
79205 1 0
79206 1 0
80207 1 0
80208 1 0
81209 1 0
81210 1 0
81211 1 0
82212 1 6
83213 1 0
83214 1 0
83215 1 0
84216 1 0
84217 1 0
84218 1 0
85219 1 6
86220 1 0
86221 1 0
86222 1 0
87223 1 0
87224 1 0
87225 1 0
88226 1 6
89227 1 0
89228 1 0
89229 1 0
90230 1 0
90231 1 0
90232 1 0
93233 1 0
94234 1 1
97235 1 0
98236 1 1
99237 1 0
99238 1 0
99239 1 0
102240 1 0
103241 1 6
104242 1 1
105243 1 0
105244 1 0
105245 1 0
106246 1 0
106247 1 0
109248 1 0
110249 1 6
111250 1 1
112251 1 0
112252 1 0
112253 1 0
113254 1 0
113255 1 0
116256 1 0
117257 1 6
118258 1 0
118259 1 0
120260 1 0
121261 1 0
122262 1 0
123263 1 0
124264 1 0
128265 1 6
129266 1 0
129267 1 0
129268 1 0
M END
PDB for NP0023058 (Fuscopeptin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -9.987 -2.279 -1.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.402 -2.112 -0.479 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.629 -1.696 0.670 0.00 0.00 C+0 HETATM 4 N UNK 0 -10.940 -1.258 1.856 0.00 0.00 N+0 HETATM 5 C UNK 0 -10.555 0.107 1.949 0.00 0.00 C+0 HETATM 6 O UNK 0 -10.790 0.717 0.794 0.00 0.00 O+0 HETATM 7 C UNK 0 -9.985 0.883 3.014 0.00 0.00 C+0 HETATM 8 N UNK 0 -8.581 1.272 2.631 0.00 0.00 N+0 HETATM 9 C UNK 0 -7.809 0.166 2.333 0.00 0.00 C+0 HETATM 10 O UNK 0 -8.571 -0.996 2.560 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.587 -0.315 1.885 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.944 -1.166 3.024 0.00 0.00 C+0 HETATM 13 N UNK 0 -6.952 -1.298 0.764 0.00 0.00 N+0 HETATM 14 C UNK 0 -6.545 -1.312 -0.467 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.530 -0.017 -0.214 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.122 -1.359 -1.822 0.00 0.00 C+0 HETATM 17 N UNK 0 -4.680 -1.342 -1.676 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.599 -0.763 -2.210 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.699 0.101 -3.161 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.268 -1.130 -1.690 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.392 -1.839 -0.312 0.00 0.00 C+0 HETATM 22 N UNK 0 -1.384 -0.029 -1.508 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.454 0.539 -2.135 0.00 0.00 C+0 HETATM 24 O UNK 0 0.129 0.509 -3.255 0.00 0.00 O+0 HETATM 25 C UNK 0 0.299 1.705 -1.301 0.00 0.00 C+0 HETATM 26 N UNK 0 1.636 1.539 -2.035 0.00 0.00 N+0 HETATM 27 C UNK 0 2.281 0.425 -1.505 0.00 0.00 C+0 HETATM 28 O UNK 0 1.603 0.030 -0.351 0.00 0.00 O+0 HETATM 29 C UNK 0 3.389 -0.469 -1.692 0.00 0.00 C+0 HETATM 30 N UNK 0 4.232 -0.298 -0.449 0.00 0.00 N+0 HETATM 31 C UNK 0 4.926 0.838 -0.464 0.00 0.00 C+0 HETATM 32 O UNK 0 4.722 1.559 -1.628 0.00 0.00 O+0 HETATM 33 C UNK 0 5.890 1.613 0.345 0.00 0.00 C+0 HETATM 34 C UNK 0 6.422 0.773 1.404 0.00 0.00 C+0 HETATM 35 N UNK 0 6.778 2.143 -0.651 0.00 0.00 N+0 HETATM 36 C UNK 0 7.056 1.214 -1.751 0.00 0.00 C+0 HETATM 37 O UNK 0 6.656 0.018 -1.610 0.00 0.00 O+0 HETATM 38 C UNK 0 7.710 1.683 -2.882 0.00 0.00 C+0 HETATM 39 C UNK 0 6.693 1.849 -4.087 0.00 0.00 C+0 HETATM 40 N UNK 0 8.794 0.997 -3.580 0.00 0.00 N+0 HETATM 41 C UNK 0 9.953 1.710 -3.628 0.00 0.00 C+0 HETATM 42 O UNK 0 9.864 2.864 -2.894 0.00 0.00 O+0 HETATM 43 C UNK 0 11.198 1.539 -4.271 0.00 0.00 C+0 HETATM 44 C UNK 0 11.548 0.205 -4.745 0.00 0.00 C+0 HETATM 45 N UNK 0 12.253 2.151 -3.364 0.00 0.00 N+0 HETATM 46 C UNK 0 12.023 1.511 -1.953 0.00 0.00 C+0 HETATM 47 O UNK 0 11.135 0.773 -1.940 0.00 0.00 O+0 HETATM 48 C UNK 0 12.973 1.934 -0.948 0.00 0.00 C+0 HETATM 49 C UNK 0 14.200 2.590 -1.712 0.00 0.00 C+0 HETATM 50 N UNK 0 13.572 0.648 -0.470 0.00 0.00 N+0 HETATM 51 C UNK 0 14.892 0.584 -0.221 0.00 0.00 C+0 HETATM 52 O UNK 0 15.642 1.607 -0.152 0.00 0.00 O+0 HETATM 53 C UNK 0 15.659 -0.747 -0.015 0.00 0.00 C+0 HETATM 54 C UNK 0 14.918 -1.923 -0.487 0.00 0.00 C+0 HETATM 55 C UNK 0 14.570 -2.200 -1.878 0.00 0.00 C+0 HETATM 56 C UNK 0 15.737 -2.375 -2.863 0.00 0.00 C+0 HETATM 57 C UNK 0 13.568 -1.320 -2.571 0.00 0.00 C+0 HETATM 58 N UNK 0 16.711 -0.494 -1.023 0.00 0.00 N+0 HETATM 59 C UNK 0 18.057 -0.426 -1.050 0.00 0.00 C+0 HETATM 60 O UNK 0 18.723 -0.625 0.035 0.00 0.00 O+0 HETATM 61 C UNK 0 18.800 -0.146 -2.281 0.00 0.00 C+0 HETATM 62 C UNK 0 18.105 0.790 -3.240 0.00 0.00 C+0 HETATM 63 C UNK 0 19.333 1.279 -4.050 0.00 0.00 C+0 HETATM 64 C UNK 0 20.253 1.458 -2.832 0.00 0.00 C+0 HETATM 65 N UNK 0 20.196 0.204 -2.227 0.00 0.00 N+0 HETATM 66 C UNK 0 21.103 -0.729 -1.621 0.00 0.00 C+0 HETATM 67 O UNK 0 20.672 -1.691 -0.956 0.00 0.00 O+0 HETATM 68 C UNK 0 22.561 -0.699 -1.697 0.00 0.00 C+0 HETATM 69 C UNK 0 23.285 -0.157 -2.586 0.00 0.00 C+0 HETATM 70 C UNK 0 23.055 0.544 -3.799 0.00 0.00 C+0 HETATM 71 N UNK 0 23.145 -1.126 -0.379 0.00 0.00 N+0 HETATM 72 C UNK 0 22.493 -0.518 0.707 0.00 0.00 C+0 HETATM 73 O UNK 0 21.520 0.310 0.436 0.00 0.00 O+0 HETATM 74 C UNK 0 22.770 -0.721 2.134 0.00 0.00 C+0 HETATM 75 C UNK 0 21.767 0.209 2.857 0.00 0.00 C+0 HETATM 76 O UNK 0 20.462 -0.282 2.455 0.00 0.00 O+0 HETATM 77 C UNK 0 21.890 0.017 4.318 0.00 0.00 C+0 HETATM 78 C UNK 0 23.365 0.247 4.705 0.00 0.00 C+0 HETATM 79 C UNK 0 23.597 0.136 6.185 0.00 0.00 C+0 HETATM 80 C UNK 0 25.058 0.094 6.475 0.00 0.00 C+0 HETATM 81 C UNK 0 25.349 -0.110 7.918 0.00 0.00 C+0 HETATM 82 C UNK 0 3.049 -1.930 -1.655 0.00 0.00 C+0 HETATM 83 C UNK 0 2.319 -2.285 -0.364 0.00 0.00 C+0 HETATM 84 C UNK 0 4.377 -2.719 -1.573 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.688 -0.505 -2.867 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.046 -0.788 -3.428 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.908 0.932 -2.212 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.071 0.627 4.430 0.00 0.00 C+0 HETATM 89 C UNK 0 -11.556 0.624 4.915 0.00 0.00 C+0 HETATM 90 C UNK 0 -9.523 1.876 5.183 0.00 0.00 C+0 HETATM 91 C UNK 0 -13.066 -1.427 0.983 0.00 0.00 C+0 HETATM 92 O UNK 0 -13.905 -1.661 0.064 0.00 0.00 O+0 HETATM 93 N UNK 0 -13.478 -0.930 2.170 0.00 0.00 N+0 HETATM 94 C UNK 0 -14.818 -0.518 2.490 0.00 0.00 C+0 HETATM 95 C UNK 0 -15.768 -1.662 2.433 0.00 0.00 C+0 HETATM 96 O UNK 0 -15.295 -2.701 1.999 0.00 0.00 O+0 HETATM 97 N UNK 0 -17.116 -1.504 2.807 0.00 0.00 N+0 HETATM 98 C UNK 0 -17.876 -0.422 3.316 0.00 0.00 C+0 HETATM 99 C UNK 0 -17.178 0.200 4.539 0.00 0.00 C+0 HETATM 100 C UNK 0 -18.329 0.677 2.397 0.00 0.00 C+0 HETATM 101 O UNK 0 -17.978 1.852 2.858 0.00 0.00 O+0 HETATM 102 N UNK 0 -19.044 0.600 1.228 0.00 0.00 N+0 HETATM 103 C UNK 0 -20.387 0.699 0.747 0.00 0.00 C+0 HETATM 104 C UNK 0 -21.288 1.487 1.547 0.00 0.00 C+0 HETATM 105 C UNK 0 -22.691 1.607 1.097 0.00 0.00 C+0 HETATM 106 N UNK 0 -21.351 0.884 2.931 0.00 0.00 N+0 HETATM 107 C UNK 0 -20.827 -0.891 0.769 0.00 0.00 C+0 HETATM 108 O UNK 0 -21.337 -1.148 1.674 0.00 0.00 O+0 HETATM 109 N UNK 0 -20.378 -1.456 -0.540 0.00 0.00 N+0 HETATM 110 C UNK 0 -19.067 -2.031 -0.772 0.00 0.00 C+0 HETATM 111 C UNK 0 -18.976 -3.104 0.347 0.00 0.00 C+0 HETATM 112 C UNK 0 -20.216 -3.989 0.121 0.00 0.00 C+0 HETATM 113 N UNK 0 -17.851 -3.923 0.232 0.00 0.00 N+0 HETATM 114 C UNK 0 -17.852 -1.345 -1.015 0.00 0.00 C+0 HETATM 115 O UNK 0 -16.881 -2.206 -0.327 0.00 0.00 O+0 HETATM 116 N UNK 0 -17.044 -0.329 -1.514 0.00 0.00 N+0 HETATM 117 C UNK 0 -16.609 1.005 -1.430 0.00 0.00 C+0 HETATM 118 C UNK 0 -17.177 2.196 -0.840 0.00 0.00 C+0 HETATM 119 C UNK 0 -18.523 2.661 -1.227 0.00 0.00 C+0 HETATM 120 C UNK 0 -19.252 3.474 -0.322 0.00 0.00 C+0 HETATM 121 C UNK 0 -20.512 3.832 -0.576 0.00 0.00 C+0 HETATM 122 C UNK 0 -21.117 3.405 -1.717 0.00 0.00 C+0 HETATM 123 C UNK 0 -20.442 2.592 -2.646 0.00 0.00 C+0 HETATM 124 C UNK 0 -19.098 2.225 -2.381 0.00 0.00 C+0 HETATM 125 C UNK 0 -15.134 0.931 -0.870 0.00 0.00 C+0 HETATM 126 O UNK 0 -14.293 1.094 -1.860 0.00 0.00 O+0 HETATM 127 O UNK 0 -14.736 0.755 0.337 0.00 0.00 O+0 HETATM 128 C UNK 0 -15.038 0.701 1.660 0.00 0.00 C+0 HETATM 129 C UNK 0 -13.958 1.668 2.332 0.00 0.00 C+0 HETATM 130 H UNK 0 -10.049 -1.584 -1.933 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.741 -3.270 -1.324 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.305 -1.781 -0.323 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.157 -2.368 -1.237 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.722 -1.975 2.628 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.472 1.936 2.853 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.301 2.232 2.630 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.788 0.213 1.476 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.631 -1.302 3.849 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.026 -0.627 3.336 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.536 -2.143 2.618 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.594 -2.031 1.177 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.293 -2.437 -2.266 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.464 -2.081 -0.843 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.930 -1.874 -2.453 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.355 -2.236 -0.015 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.945 -2.762 -0.460 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.747 -1.185 0.444 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.667 0.463 -0.491 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.101 2.623 -1.452 0.00 0.00 H+0 HETATM 150 H UNK 0 0.427 1.311 -0.327 0.00 0.00 H+0 HETATM 151 H UNK 0 1.962 2.187 -2.737 0.00 0.00 H+0 HETATM 152 H UNK 0 4.089 -0.207 -2.473 0.00 0.00 H+0 HETATM 153 H UNK 0 4.272 -1.065 0.241 0.00 0.00 H+0 HETATM 154 H UNK 0 5.285 2.511 0.752 0.00 0.00 H+0 HETATM 155 H UNK 0 5.653 0.711 2.269 0.00 0.00 H+0 HETATM 156 H UNK 0 6.376 -0.319 1.028 0.00 0.00 H+0 HETATM 157 H UNK 0 7.417 0.995 1.775 0.00 0.00 H+0 HETATM 158 H UNK 0 7.221 3.035 -0.641 0.00 0.00 H+0 HETATM 159 H UNK 0 8.009 2.772 -2.763 0.00 0.00 H+0 HETATM 160 H UNK 0 6.134 0.888 -4.166 0.00 0.00 H+0 HETATM 161 H UNK 0 6.021 2.682 -3.850 0.00 0.00 H+0 HETATM 162 H UNK 0 7.240 2.006 -4.997 0.00 0.00 H+0 HETATM 163 H UNK 0 8.682 0.053 -4.050 0.00 0.00 H+0 HETATM 164 H UNK 0 11.288 2.283 -5.174 0.00 0.00 H+0 HETATM 165 H UNK 0 11.312 -0.614 -4.079 0.00 0.00 H+0 HETATM 166 H UNK 0 12.663 0.063 -5.001 0.00 0.00 H+0 HETATM 167 H UNK 0 10.998 -0.041 -5.731 0.00 0.00 H+0 HETATM 168 H UNK 0 12.883 2.759 -3.546 0.00 0.00 H+0 HETATM 169 H UNK 0 12.767 2.592 -0.140 0.00 0.00 H+0 HETATM 170 H UNK 0 13.821 3.326 -2.397 0.00 0.00 H+0 HETATM 171 H UNK 0 14.760 3.150 -0.919 0.00 0.00 H+0 HETATM 172 H UNK 0 14.796 1.789 -2.120 0.00 0.00 H+0 HETATM 173 H UNK 0 12.897 -0.081 -0.295 0.00 0.00 H+0 HETATM 174 H UNK 0 16.070 -0.776 0.934 0.00 0.00 H+0 HETATM 175 H UNK 0 13.936 -1.911 0.096 0.00 0.00 H+0 HETATM 176 H UNK 0 15.438 -2.866 -0.094 0.00 0.00 H+0 HETATM 177 H UNK 0 14.072 -3.191 -1.889 0.00 0.00 H+0 HETATM 178 H UNK 0 15.618 -3.360 -3.434 0.00 0.00 H+0 HETATM 179 H UNK 0 15.635 -1.616 -3.684 0.00 0.00 H+0 HETATM 180 H UNK 0 16.686 -2.450 -2.365 0.00 0.00 H+0 HETATM 181 H UNK 0 13.386 -1.781 -3.616 0.00 0.00 H+0 HETATM 182 H UNK 0 13.983 -0.329 -2.863 0.00 0.00 H+0 HETATM 183 H UNK 0 12.591 -1.377 -2.117 0.00 0.00 H+0 HETATM 184 H UNK 0 16.201 -0.230 -1.960 0.00 0.00 H+0 HETATM 185 H UNK 0 18.744 -1.176 -2.821 0.00 0.00 H+0 HETATM 186 H UNK 0 17.380 0.297 -3.889 0.00 0.00 H+0 HETATM 187 H UNK 0 17.709 1.722 -2.819 0.00 0.00 H+0 HETATM 188 H UNK 0 19.150 2.260 -4.529 0.00 0.00 H+0 HETATM 189 H UNK 0 19.703 0.480 -4.684 0.00 0.00 H+0 HETATM 190 H UNK 0 19.568 2.175 -2.159 0.00 0.00 H+0 HETATM 191 H UNK 0 21.126 2.050 -2.998 0.00 0.00 H+0 HETATM 192 H UNK 0 24.420 -0.333 -2.383 0.00 0.00 H+0 HETATM 193 H UNK 0 22.104 0.278 -4.329 0.00 0.00 H+0 HETATM 194 H UNK 0 23.791 0.114 -4.627 0.00 0.00 H+0 HETATM 195 H UNK 0 23.195 1.627 -3.840 0.00 0.00 H+0 HETATM 196 H UNK 0 23.916 -1.739 -0.396 0.00 0.00 H+0 HETATM 197 H UNK 0 23.808 -0.263 2.295 0.00 0.00 H+0 HETATM 198 H UNK 0 22.744 -1.738 2.441 0.00 0.00 H+0 HETATM 199 H UNK 0 21.810 1.210 2.524 0.00 0.00 H+0 HETATM 200 H UNK 0 20.271 -1.127 2.897 0.00 0.00 H+0 HETATM 201 H UNK 0 21.622 -1.072 4.526 0.00 0.00 H+0 HETATM 202 H UNK 0 21.205 0.612 4.949 0.00 0.00 H+0 HETATM 203 H UNK 0 23.744 1.200 4.328 0.00 0.00 H+0 HETATM 204 H UNK 0 23.887 -0.647 4.235 0.00 0.00 H+0 HETATM 205 H UNK 0 23.227 1.151 6.601 0.00 0.00 H+0 HETATM 206 H UNK 0 23.048 -0.664 6.657 0.00 0.00 H+0 HETATM 207 H UNK 0 25.533 1.057 6.069 0.00 0.00 H+0 HETATM 208 H UNK 0 25.511 -0.720 5.851 0.00 0.00 H+0 HETATM 209 H UNK 0 26.024 -1.028 7.965 0.00 0.00 H+0 HETATM 210 H UNK 0 24.396 -0.330 8.438 0.00 0.00 H+0 HETATM 211 H UNK 0 25.906 0.767 8.313 0.00 0.00 H+0 HETATM 212 H UNK 0 2.484 -2.298 -2.481 0.00 0.00 H+0 HETATM 213 H UNK 0 2.689 -3.278 0.039 0.00 0.00 H+0 HETATM 214 H UNK 0 2.424 -1.528 0.435 0.00 0.00 H+0 HETATM 215 H UNK 0 1.209 -2.411 -0.560 0.00 0.00 H+0 HETATM 216 H UNK 0 5.156 -1.975 -1.208 0.00 0.00 H+0 HETATM 217 H UNK 0 4.584 -3.164 -2.526 0.00 0.00 H+0 HETATM 218 H UNK 0 4.300 -3.424 -0.697 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.976 -0.298 -3.664 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.322 -1.882 -3.517 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.793 -0.148 -2.985 0.00 0.00 H+0 HETATM 222 H UNK 0 -8.033 -0.479 -4.535 0.00 0.00 H+0 HETATM 223 H UNK 0 -7.457 0.741 -1.278 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.917 1.359 -2.118 0.00 0.00 H+0 HETATM 225 H UNK 0 -7.601 1.457 -2.853 0.00 0.00 H+0 HETATM 226 H UNK 0 -9.638 -0.258 4.833 0.00 0.00 H+0 HETATM 227 H UNK 0 -11.564 0.879 5.991 0.00 0.00 H+0 HETATM 228 H UNK 0 -11.862 -0.410 4.801 0.00 0.00 H+0 HETATM 229 H UNK 0 -12.045 1.413 4.349 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.369 1.644 6.214 0.00 0.00 H+0 HETATM 231 H UNK 0 -10.302 2.716 5.130 0.00 0.00 H+0 HETATM 232 H UNK 0 -8.602 2.209 4.686 0.00 0.00 H+0 HETATM 233 H UNK 0 -12.672 -0.914 2.895 0.00 0.00 H+0 HETATM 234 H UNK 0 -14.748 -0.196 3.547 0.00 0.00 H+0 HETATM 235 H UNK 0 -17.617 -2.459 2.755 0.00 0.00 H+0 HETATM 236 H UNK 0 -18.855 -0.819 3.778 0.00 0.00 H+0 HETATM 237 H UNK 0 -16.603 -0.536 5.099 0.00 0.00 H+0 HETATM 238 H UNK 0 -16.555 1.083 4.226 0.00 0.00 H+0 HETATM 239 H UNK 0 -17.962 0.623 5.210 0.00 0.00 H+0 HETATM 240 H UNK 0 -18.410 0.439 0.396 0.00 0.00 H+0 HETATM 241 H UNK 0 -20.492 0.962 -0.267 0.00 0.00 H+0 HETATM 242 H UNK 0 -20.940 2.539 1.729 0.00 0.00 H+0 HETATM 243 H UNK 0 -23.381 0.950 1.605 0.00 0.00 H+0 HETATM 244 H UNK 0 -22.706 1.458 -0.031 0.00 0.00 H+0 HETATM 245 H UNK 0 -23.087 2.663 1.207 0.00 0.00 H+0 HETATM 246 H UNK 0 -22.143 1.329 3.400 0.00 0.00 H+0 HETATM 247 H UNK 0 -20.430 1.183 3.416 0.00 0.00 H+0 HETATM 248 H UNK 0 -21.069 -1.565 -1.277 0.00 0.00 H+0 HETATM 249 H UNK 0 -19.270 -2.774 -1.659 0.00 0.00 H+0 HETATM 250 H UNK 0 -19.061 -2.636 1.316 0.00 0.00 H+0 HETATM 251 H UNK 0 -20.852 -3.538 -0.682 0.00 0.00 H+0 HETATM 252 H UNK 0 -20.890 -3.838 1.045 0.00 0.00 H+0 HETATM 253 H UNK 0 -19.932 -5.013 0.070 0.00 0.00 H+0 HETATM 254 H UNK 0 -17.603 -4.386 1.190 0.00 0.00 H+0 HETATM 255 H UNK 0 -18.023 -4.769 -0.404 0.00 0.00 H+0 HETATM 256 H UNK 0 -16.460 -0.806 -2.391 0.00 0.00 H+0 HETATM 257 H UNK 0 -16.399 1.319 -2.537 0.00 0.00 H+0 HETATM 258 H UNK 0 -16.497 3.038 -1.139 0.00 0.00 H+0 HETATM 259 H UNK 0 -17.083 2.268 0.295 0.00 0.00 H+0 HETATM 260 H UNK 0 -18.748 3.778 0.570 0.00 0.00 H+0 HETATM 261 H UNK 0 -21.116 4.434 0.103 0.00 0.00 H+0 HETATM 262 H UNK 0 -22.188 3.656 -1.967 0.00 0.00 H+0 HETATM 263 H UNK 0 -20.908 2.227 -3.498 0.00 0.00 H+0 HETATM 264 H UNK 0 -18.566 1.578 -3.085 0.00 0.00 H+0 HETATM 265 H UNK 0 -15.936 1.193 1.955 0.00 0.00 H+0 HETATM 266 H UNK 0 -13.969 1.437 3.400 0.00 0.00 H+0 HETATM 267 H UNK 0 -14.308 2.702 2.247 0.00 0.00 H+0 HETATM 268 H UNK 0 -13.047 1.557 1.775 0.00 0.00 H+0 CONECT 1 2 130 131 132 CONECT 2 1 3 133 CONECT 3 2 4 91 CONECT 4 3 5 134 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 88 135 CONECT 8 7 9 136 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 137 CONECT 12 11 138 139 140 CONECT 13 11 14 141 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 85 142 CONECT 17 16 18 143 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 144 CONECT 21 20 145 146 147 CONECT 22 20 23 148 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 149 150 CONECT 26 25 27 151 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 82 152 CONECT 30 29 31 153 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 154 CONECT 34 33 155 156 157 CONECT 35 33 36 158 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 159 CONECT 39 38 160 161 162 CONECT 40 38 41 163 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 164 CONECT 44 43 165 166 167 CONECT 45 43 46 168 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 169 CONECT 49 48 170 171 172 CONECT 50 48 51 173 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 174 CONECT 54 53 55 175 176 CONECT 55 54 56 57 177 CONECT 56 55 178 179 180 CONECT 57 55 181 182 183 CONECT 58 53 59 184 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 185 CONECT 62 61 63 186 187 CONECT 63 62 64 188 189 CONECT 64 63 65 190 191 CONECT 65 64 66 61 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 71 CONECT 69 68 70 192 CONECT 70 69 193 194 195 CONECT 71 68 72 196 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 197 198 CONECT 75 74 76 77 199 CONECT 76 75 200 CONECT 77 75 78 201 202 CONECT 78 77 79 203 204 CONECT 79 78 80 205 206 CONECT 80 79 81 207 208 CONECT 81 80 209 210 211 CONECT 82 29 83 84 212 CONECT 83 82 213 214 215 CONECT 84 82 216 217 218 CONECT 85 16 86 87 219 CONECT 86 85 220 221 222 CONECT 87 85 223 224 225 CONECT 88 7 89 90 226 CONECT 89 88 227 228 229 CONECT 90 88 230 231 232 CONECT 91 3 92 93 CONECT 92 91 CONECT 93 91 94 233 CONECT 94 93 95 128 234 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 235 CONECT 98 97 99 100 236 CONECT 99 98 237 238 239 CONECT 100 98 101 102 CONECT 101 100 CONECT 102 100 103 240 CONECT 103 102 104 107 241 CONECT 104 103 105 106 242 CONECT 105 104 243 244 245 CONECT 106 104 246 247 CONECT 107 103 108 109 CONECT 108 107 CONECT 109 107 110 248 CONECT 110 109 111 114 249 CONECT 111 110 112 113 250 CONECT 112 111 251 252 253 CONECT 113 111 254 255 CONECT 114 110 115 116 CONECT 115 114 CONECT 116 114 117 256 CONECT 117 116 118 125 257 CONECT 118 117 119 258 259 CONECT 119 118 120 124 CONECT 120 119 121 260 CONECT 121 120 122 261 CONECT 122 121 123 262 CONECT 123 122 124 263 CONECT 124 123 119 264 CONECT 125 117 126 127 CONECT 126 125 CONECT 127 125 128 CONECT 128 127 129 94 265 CONECT 129 128 266 267 268 CONECT 130 1 CONECT 131 1 CONECT 132 1 CONECT 133 2 CONECT 134 4 CONECT 135 7 CONECT 136 8 CONECT 137 11 CONECT 138 12 CONECT 139 12 CONECT 140 12 CONECT 141 13 CONECT 142 16 CONECT 143 17 CONECT 144 20 CONECT 145 21 CONECT 146 21 CONECT 147 21 CONECT 148 22 CONECT 149 25 CONECT 150 25 CONECT 151 26 CONECT 152 29 CONECT 153 30 CONECT 154 33 CONECT 155 34 CONECT 156 34 CONECT 157 34 CONECT 158 35 CONECT 159 38 CONECT 160 39 CONECT 161 39 CONECT 162 39 CONECT 163 40 CONECT 164 43 CONECT 165 44 CONECT 166 44 CONECT 167 44 CONECT 168 45 CONECT 169 48 CONECT 170 49 CONECT 171 49 CONECT 172 49 CONECT 173 50 CONECT 174 53 CONECT 175 54 CONECT 176 54 CONECT 177 55 CONECT 178 56 CONECT 179 56 CONECT 180 56 CONECT 181 57 CONECT 182 57 CONECT 183 57 CONECT 184 58 CONECT 185 61 CONECT 186 62 CONECT 187 62 CONECT 188 63 CONECT 189 63 CONECT 190 64 CONECT 191 64 CONECT 192 69 CONECT 193 70 CONECT 194 70 CONECT 195 70 CONECT 196 71 CONECT 197 74 CONECT 198 74 CONECT 199 75 CONECT 200 76 CONECT 201 77 CONECT 202 77 CONECT 203 78 CONECT 204 78 CONECT 205 79 CONECT 206 79 CONECT 207 80 CONECT 208 80 CONECT 209 81 CONECT 210 81 CONECT 211 81 CONECT 212 82 CONECT 213 83 CONECT 214 83 CONECT 215 83 CONECT 216 84 CONECT 217 84 CONECT 218 84 CONECT 219 85 CONECT 220 86 CONECT 221 86 CONECT 222 86 CONECT 223 87 CONECT 224 87 CONECT 225 87 CONECT 226 88 CONECT 227 89 CONECT 228 89 CONECT 229 89 CONECT 230 90 CONECT 231 90 CONECT 232 90 CONECT 233 93 CONECT 234 94 CONECT 235 97 CONECT 236 98 CONECT 237 99 CONECT 238 99 CONECT 239 99 CONECT 240 102 CONECT 241 103 CONECT 242 104 CONECT 243 105 CONECT 244 105 CONECT 245 105 CONECT 246 106 CONECT 247 106 CONECT 248 109 CONECT 249 110 CONECT 250 111 CONECT 251 112 CONECT 252 112 CONECT 253 112 CONECT 254 113 CONECT 255 113 CONECT 256 116 CONECT 257 117 CONECT 258 118 CONECT 259 118 CONECT 260 120 CONECT 261 121 CONECT 262 122 CONECT 263 123 CONECT 264 124 CONECT 265 128 CONECT 266 129 CONECT 267 129 CONECT 268 129 MASTER 0 0 0 0 0 0 0 0 268 0 540 0 END SMILES for NP0023058 (Fuscopeptin A)[H]O[C@]([H])(C([H])([H])C(=O)N([H])C(=C(/[H])C([H])([H])[H])\C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0023058 (Fuscopeptin A)InChI=1S/C86H139N21O22/c1-22-25-27-33-55(108)38-61(109)97-57(24-3)85(127)107-35-30-34-60(107)78(120)99-58(36-40(4)5)77(119)94-49(17)71(113)92-47(15)69(111)91-48(16)70(112)93-50(18)73(115)101-63(41(6)7)79(121)89-39-62(110)90-46(14)72(114)102-64(42(8)9)80(122)95-51(19)74(116)103-65(43(10)11)81(123)98-56(23-2)76(118)106-68-53(21)129-86(128)59(37-54-31-28-26-29-32-54)100-82(124)66(44(12)87)105-83(125)67(45(13)88)104-75(117)52(20)96-84(68)126/h23-24,26,28-29,31-32,40-53,55,58-60,63-68,108H,22,25,27,30,33-39,87-88H2,1-21H3,(H,89,121)(H,90,110)(H,91,111)(H,92,113)(H,93,112)(H,94,119)(H,95,122)(H,96,126)(H,97,109)(H,98,123)(H,99,120)(H,100,124)(H,101,115)(H,102,114)(H,103,116)(H,104,117)(H,105,125)(H,106,118)/b56-23-,57-24+/t44-,45-,46+,47+,48+,49+,50-,51-,52+,53-,55+,58-,59+,60-,63+,64-,65-,66-,67-,68+/m1/s1 3D Structure for NP0023058 (Fuscopeptin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C86H139N21O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1819.1830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1818.04036 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-N-[(2E)-1-[(2R)-2-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12S,15S,16R)-6,9-bis[(1R)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-N-[(2E)-1-[(2R)-2-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12S,15S,16R)-6,9-bis[(1R)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(O)CC(=O)N\C(=C\C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N\C(=C/C)C(=O)NC1C(C)OC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(NC(=O)C(C)NC1=O)C(C)N)C(C)N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C86H139N21O22/c1-22-25-27-33-55(108)38-61(109)97-57(24-3)85(127)107-35-30-34-60(107)78(120)99-58(36-40(4)5)77(119)94-49(17)71(113)92-47(15)69(111)91-48(16)70(112)93-50(18)73(115)101-63(41(6)7)79(121)89-39-62(110)90-46(14)72(114)102-64(42(8)9)80(122)95-51(19)74(116)103-65(43(10)11)81(123)98-56(23-2)76(118)106-68-53(21)129-86(128)59(37-54-31-28-26-29-32-54)100-82(124)66(44(12)87)105-83(125)67(45(13)88)104-75(117)52(20)96-84(68)126/h23-24,26,28-29,31-32,40-53,55,58-60,63-68,108H,22,25,27,30,33-39,87-88H2,1-21H3,(H,89,121)(H,90,110)(H,91,111)(H,92,113)(H,93,112)(H,94,119)(H,95,122)(H,96,126)(H,97,109)(H,98,123)(H,99,120)(H,100,124)(H,101,115)(H,102,114)(H,103,116)(H,104,117)(H,105,125)(H,106,118)/b56-23-,57-24+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QPBOSUOSUAJYJU-WFMFZIQZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019224 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444413 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588457 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
