Showing NP-Card for Tolaasin E (NP0005346)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:36:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005346 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolaasin E | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolaasin E is found in Pseudomonas tolaasii. It was first documented in 2004 (PMID: 15165142). Based on a literature review very few articles have been published on tolaasin E (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005346 (Tolaasin E)
Mrv1652307012118023D
296297 0 0 0 0 999 V2000
10.1811 -7.9818 -3.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9090 -7.5663 -4.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8372 -7.3872 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6007 -7.5142 -2.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4122 -7.6460 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5522 -8.1380 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3266 -7.3663 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3632 -5.8726 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 -5.1029 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -5.8765 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -3.6263 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3327 -3.2943 0.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3130 -3.4624 2.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7447 -3.4515 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 -4.2466 3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 -2.8542 -1.0480 N 0 0 1 0 0 0 0 0 0 0 0 0
3.7446 -1.9748 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -1.0105 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 -1.8587 -3.2183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1304 -0.6199 -3.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8601 -0.6083 -5.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7024 0.3726 -6.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 0.3128 -7.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 1.2396 -5.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 -1.3809 -3.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -1.9879 -4.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 -3.0789 -5.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -1.4559 -5.1082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9312 -0.8155 -4.3446 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -0.7418 -4.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -1.3059 -5.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 0.5740 -3.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8827 0.5176 -3.1676 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 1.7236 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 2.6956 -2.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 1.5539 -1.4695 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1873 0.2807 -0.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4956 -0.1917 -0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2761 -0.8493 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 -0.9823 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 2.6203 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 2.9668 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 2.4289 -0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 3.8798 1.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7428 5.0912 0.9015 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1638 5.7525 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 3.1620 2.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0512 3.4286 3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8829 4.2548 4.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 2.6591 4.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4730 2.1987 5.5274 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 1.7151 6.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 1.7450 7.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 1.0387 7.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6003 0.2401 8.3488 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3190 -0.6066 8.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7129 -1.4084 9.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7354 -1.6026 6.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 1.8439 6.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8885 3.2248 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 3.9925 6.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9720 3.7865 5.4477 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1547 3.0170 5.3558 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0242 2.9999 6.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 5.1936 5.4835 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 6.0072 4.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 5.4296 3.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 7.4690 4.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0302 7.5317 5.3432 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0362 8.4640 4.7865 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3557 8.5483 3.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6614 7.8994 3.1185 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1969 7.7477 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4040 7.2699 1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6508 8.0256 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 8.5456 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 8.8004 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 7.7173 -0.5690 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1273 6.5016 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 5.5614 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1049 5.8923 -1.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9862 4.4519 -1.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8304 4.3075 -2.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2380 3.9878 -2.6546 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1261 2.4815 -2.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3393 1.8454 -3.3584 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4010 0.3548 -3.0092 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5881 0.2909 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 3.5073 5.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0863 4.5819 6.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 2.8559 6.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 1.1979 -5.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5168 2.6535 -5.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 0.7328 -5.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 -1.0590 -6.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2938 0.2335 -7.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 -2.0914 -7.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -8.1845 1.2436 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2460 -8.1174 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7112 -7.9249 2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 -6.3047 -4.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3298 -5.8145 -5.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7219 -6.1868 -3.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7985 -5.0522 -3.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5189 -3.9935 -4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 -4.0785 -5.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3725 -2.9019 -3.9008 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 -2.3217 -2.9525 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6578 -2.4796 -3.6743 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6989 -1.8548 -2.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7531 -2.3617 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0460 -2.3586 -3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 -0.9549 -2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7650 -0.1967 -3.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8229 -0.0942 -1.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7207 0.6598 -0.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0599 0.4308 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 1.8154 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 -0.1851 1.3752 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0716 -0.7488 1.5671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5340 0.1890 2.6913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1932 -0.1593 3.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6665 1.1332 3.7212 N 0 0 1 0 0 0 0 0 0 0 0 0
2.6173 -2.1029 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 -2.3000 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 -3.2959 1.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -4.0153 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0988 -3.6093 0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1564 -2.2001 0.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5369 -1.7996 0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5425 -0.2732 0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2584 -0.1526 -1.1165 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7435 -4.2133 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 -3.6022 -2.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -4.9499 -2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 -5.3377 -3.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8275 -5.8253 -4.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0530 -7.8085 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9039 -7.1081 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5738 -8.9589 -3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0353 -7.5462 -5.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8689 -6.3598 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 -7.5958 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2768 -5.5028 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 -3.8164 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 -2.1493 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4141 -3.5274 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 -2.3676 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9163 -4.6168 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8741 -3.0386 3.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5080 -3.3149 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 -5.2376 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -3.6508 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 -4.4586 4.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 -2.0284 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -2.6112 -3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 0.3055 -3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 -0.3788 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -0.1963 -5.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 -1.6005 -5.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8193 0.4053 -7.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 0.1749 -8.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -0.5687 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -0.1660 -5.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 -0.4177 -3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 1.2557 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4797 -0.3471 -3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 1.6828 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 0.6562 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5884 -0.4584 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0392 0.8054 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5206 -0.2241 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1461 -1.3555 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 -1.7083 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -0.4633 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -0.9314 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0936 -1.9960 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0009 3.0006 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 4.2665 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 4.8902 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 5.8519 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 5.9302 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 2.4167 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 1.7395 4.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4112 2.2979 5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 0.1545 6.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 -0.6614 8.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6019 0.5741 9.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 0.0067 7.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -0.8741 9.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 -2.3079 8.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 -1.8096 9.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 -1.6571 6.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 -1.3130 5.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 -2.6167 7.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7411 1.2600 6.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 3.5073 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7511 3.2784 4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8732 1.9440 5.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0651 2.0645 6.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 5.6794 6.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0129 8.1080 4.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6021 6.5007 5.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3242 7.6225 6.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 9.4318 5.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 8.0448 4.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 9.5740 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 7.9006 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 8.8991 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 9.2461 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 7.8372 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 9.3879 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8265 8.5181 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1532 6.5230 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1218 6.0788 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8651 3.8036 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 5.1071 -3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0778 4.1874 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4061 4.4683 -3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8202 2.0684 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 2.3447 -3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2419 2.3347 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1929 1.8515 -4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4878 -0.1207 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3028 -0.0591 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6616 0.5593 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9162 -0.6984 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3274 1.0898 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9192 4.1886 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 5.1920 5.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 5.2488 6.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 4.2026 7.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 2.9496 7.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 1.8203 6.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 3.4830 6.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 0.7468 -6.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.1824 -4.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 3.1041 -5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 2.9864 -6.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -0.2275 -5.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 0.7929 -4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4400 1.4763 -6.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -1.1215 -6.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 0.8799 -7.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 0.8143 -6.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 0.2070 -7.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -3.0600 -7.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 -2.0768 -7.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.6411 -8.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5733 -9.2590 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 -7.5035 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -8.0851 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 -9.2029 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 -8.7942 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3972 -7.6768 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2409 -7.0429 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4802 -6.9985 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3946 -4.7241 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3172 -2.1121 -4.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5973 -3.0271 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5728 -1.8537 -4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7435 -3.5279 -3.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7087 -0.7690 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0315 -1.7987 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6217 -3.4469 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7452 -2.0947 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1887 -3.3764 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9061 -2.4851 -4.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8506 -1.7064 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6782 0.1484 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 0.8146 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 1.7905 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -0.3073 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 -0.1986 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 1.2140 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 -0.0690 3.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 -0.7549 4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -0.5655 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 1.7345 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 0.8108 4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -4.0151 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -5.0938 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5942 -4.2257 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -3.8553 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 -2.1014 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -1.4892 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 -1.8964 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 -2.2204 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7175 0.2560 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 0.1613 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 0.7546 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 -0.1498 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -6.4138 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -5.5860 -4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -6.8532 -4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 -5.2882 -5.2062 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
19 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
54 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 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 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
75 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
50 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
32 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
28 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
7 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
3101 1 0 0 0 0
101102 2 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
108113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
117119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
120124 1 0 0 0 0
124125 2 0 0 0 0
124126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
127133 1 0 0 0 0
133134 2 0 0 0 0
133135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
72 68 1 0 0 0 0
136104 1 0 0 0 0
1138 1 0 0 0 0
1139 1 0 0 0 0
1140 1 0 0 0 0
2141 1 0 0 0 0
4142 1 0 0 0 0
7143 1 6 0 0 0
8144 1 0 0 0 0
11145 1 1 0 0 0
12146 1 0 0 0 0
12147 1 0 0 0 0
13148 1 1 0 0 0
14149 1 0 0 0 0
14150 1 0 0 0 0
14151 1 0 0 0 0
15152 1 0 0 0 0
15153 1 0 0 0 0
15154 1 0 0 0 0
16155 1 0 0 0 0
19156 1 6 0 0 0
20157 1 0 0 0 0
20158 1 0 0 0 0
21159 1 0 0 0 0
21160 1 0 0 0 0
23161 1 0 0 0 0
23162 1 0 0 0 0
25163 1 0 0 0 0
28164 1 6 0 0 0
29165 1 0 0 0 0
32166 1 1 0 0 0
33167 1 0 0 0 0
36168 1 6 0 0 0
37169 1 0 0 0 0
37170 1 0 0 0 0
38171 1 1 0 0 0
39172 1 0 0 0 0
39173 1 0 0 0 0
39174 1 0 0 0 0
40175 1 0 0 0 0
40176 1 0 0 0 0
40177 1 0 0 0 0
41178 1 0 0 0 0
44179 1 1 0 0 0
45180 1 0 0 0 0
45181 1 0 0 0 0
46182 1 0 0 0 0
47183 1 0 0 0 0
50184 1 6 0 0 0
51185 1 0 0 0 0
54186 1 6 0 0 0
55187 1 0 0 0 0
55188 1 0 0 0 0
56189 1 6 0 0 0
57190 1 0 0 0 0
57191 1 0 0 0 0
57192 1 0 0 0 0
58193 1 0 0 0 0
58194 1 0 0 0 0
58195 1 0 0 0 0
59196 1 0 0 0 0
62197 1 6 0 0 0
63198 1 0 0 0 0
63199 1 0 0 0 0
64200 1 0 0 0 0
65201 1 0 0 0 0
68202 1 1 0 0 0
69203 1 0 0 0 0
69204 1 0 0 0 0
70205 1 0 0 0 0
70206 1 0 0 0 0
71207 1 0 0 0 0
71208 1 0 0 0 0
76209 1 0 0 0 0
77210 1 0 0 0 0
77211 1 0 0 0 0
77212 1 0 0 0 0
78213 1 0 0 0 0
81214 1 0 0 0 0
81215 1 0 0 0 0
82216 1 1 0 0 0
83217 1 0 0 0 0
84218 1 0 0 0 0
84219 1 0 0 0 0
85220 1 0 0 0 0
85221 1 0 0 0 0
86222 1 0 0 0 0
86223 1 0 0 0 0
87224 1 0 0 0 0
87225 1 0 0 0 0
88226 1 0 0 0 0
88227 1 0 0 0 0
88228 1 0 0 0 0
89229 1 6 0 0 0
90230 1 0 0 0 0
90231 1 0 0 0 0
90232 1 0 0 0 0
91233 1 0 0 0 0
91234 1 0 0 0 0
91235 1 0 0 0 0
92236 1 6 0 0 0
93237 1 0 0 0 0
93238 1 0 0 0 0
93239 1 0 0 0 0
94240 1 0 0 0 0
94241 1 0 0 0 0
94242 1 0 0 0 0
95243 1 1 0 0 0
96244 1 0 0 0 0
96245 1 0 0 0 0
96246 1 0 0 0 0
97247 1 0 0 0 0
97248 1 0 0 0 0
97249 1 0 0 0 0
98250 1 6 0 0 0
99251 1 0 0 0 0
99252 1 0 0 0 0
99253 1 0 0 0 0
100254 1 0 0 0 0
100255 1 0 0 0 0
100256 1 0 0 0 0
103257 1 0 0 0 0
104258 1 1 0 0 0
107259 1 0 0 0 0
108260 1 1 0 0 0
109261 1 0 0 0 0
109262 1 0 0 0 0
110263 1 1 0 0 0
111264 1 0 0 0 0
111265 1 0 0 0 0
111266 1 0 0 0 0
112267 1 0 0 0 0
112268 1 0 0 0 0
112269 1 0 0 0 0
115270 1 0 0 0 0
116271 1 0 0 0 0
116272 1 0 0 0 0
119273 1 0 0 0 0
120274 1 6 0 0 0
121275 1 0 0 0 0
121276 1 0 0 0 0
122277 1 0 0 0 0
122278 1 0 0 0 0
123279 1 0 0 0 0
123280 1 0 0 0 0
126281 1 0 0 0 0
127282 1 1 0 0 0
128283 1 0 0 0 0
128284 1 0 0 0 0
129285 1 0 0 0 0
129286 1 0 0 0 0
130287 1 0 0 0 0
130288 1 0 0 0 0
131289 1 0 0 0 0
131290 1 0 0 0 0
132291 1 0 0 0 0
132292 1 0 0 0 0
136293 1 1 0 0 0
137294 1 0 0 0 0
137295 1 0 0 0 0
137296 1 0 0 0 0
M END
3D MOL for NP0005346 (Tolaasin E)
RDKit 3D
296297 0 0 0 0 0 0 0 0999 V2000
10.1811 -7.9818 -3.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9090 -7.5663 -4.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8372 -7.3872 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6007 -7.5142 -2.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4122 -7.6460 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5522 -8.1380 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3266 -7.3663 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3632 -5.8726 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 -5.1029 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -5.8765 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -3.6263 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3327 -3.2943 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 -3.4624 2.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7447 -3.4515 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 -4.2466 3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 -2.8542 -1.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -1.9748 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -1.0105 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 -1.8587 -3.2183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1304 -0.6199 -3.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8601 -0.6083 -5.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 0.3726 -6.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 0.3128 -7.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 1.2396 -5.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 -1.3809 -3.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -1.9879 -4.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 -3.0789 -5.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -1.4559 -5.1082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9312 -0.8155 -4.3446 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -0.7418 -4.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -1.3059 -5.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 0.5740 -3.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8827 0.5176 -3.1676 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 1.7236 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 2.6956 -2.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 1.5539 -1.4695 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1873 0.2807 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4956 -0.1917 -0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2761 -0.8493 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 -0.9823 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 2.6203 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 2.9668 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 2.4289 -0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 3.8798 1.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7428 5.0912 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 5.7525 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 3.1620 2.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0512 3.4286 3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8829 4.2548 4.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 2.6591 4.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4730 2.1987 5.5274 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 1.7151 6.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 1.7450 7.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 1.0387 7.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6003 0.2401 8.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3190 -0.6066 8.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7129 -1.4084 9.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7354 -1.6026 6.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 1.8439 6.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8885 3.2248 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 3.9925 6.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9720 3.7865 5.4477 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1547 3.0170 5.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0242 2.9999 6.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 5.1936 5.4835 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 6.0072 4.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 5.4296 3.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 7.4690 4.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0302 7.5317 5.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 8.4640 4.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3557 8.5483 3.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6614 7.8994 3.1185 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1969 7.7477 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4040 7.2699 1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6508 8.0256 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 8.5456 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 8.8004 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 7.7173 -0.5690 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1273 6.5016 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 5.5614 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1049 5.8923 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9862 4.4519 -1.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8304 4.3075 -2.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2380 3.9878 -2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1261 2.4815 -2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3393 1.8454 -3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4010 0.3548 -3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5881 0.2909 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 3.5073 5.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0863 4.5819 6.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 2.8559 6.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 1.1979 -5.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5168 2.6535 -5.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 0.7328 -5.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 -1.0590 -6.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2938 0.2335 -7.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 -2.0914 -7.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -8.1845 1.2436 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2460 -8.1174 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7112 -7.9249 2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 -6.3047 -4.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3298 -5.8145 -5.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7219 -6.1868 -3.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7985 -5.0522 -3.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5189 -3.9935 -4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 -4.0785 -5.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3725 -2.9019 -3.9008 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 -2.3217 -2.9525 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6578 -2.4796 -3.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6989 -1.8548 -2.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7531 -2.3617 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0460 -2.3586 -3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 -0.9549 -2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7650 -0.1967 -3.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8229 -0.0942 -1.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7207 0.6598 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 0.4308 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 1.8154 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 -0.1851 1.3752 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0716 -0.7488 1.5671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5340 0.1890 2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 -0.1593 3.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 1.1332 3.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 -2.1029 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 -2.3000 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 -3.2959 1.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -4.0153 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0988 -3.6093 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 -2.2001 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 -1.7996 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 -0.2732 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -0.1526 -1.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7435 -4.2133 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 -3.6022 -2.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -4.9499 -2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 -5.3377 -3.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8275 -5.8253 -4.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0530 -7.8085 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9039 -7.1081 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5738 -8.9589 -3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0353 -7.5462 -5.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8689 -6.3598 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 -7.5958 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2768 -5.5028 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 -3.8164 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 -2.1493 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4141 -3.5274 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 -2.3676 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9163 -4.6168 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8741 -3.0386 3.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5080 -3.3149 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 -5.2376 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -3.6508 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 -4.4586 4.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 -2.0284 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -2.6112 -3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 0.3055 -3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 -0.3788 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -0.1963 -5.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 -1.6005 -5.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8193 0.4053 -7.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 0.1749 -8.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -0.5687 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -0.1660 -5.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 -0.4177 -3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 1.2557 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4797 -0.3471 -3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 1.6828 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 0.6562 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5884 -0.4584 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0392 0.8054 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5206 -0.2241 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1461 -1.3555 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 -1.7083 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -0.4633 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -0.9314 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0936 -1.9960 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0009 3.0006 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 4.2665 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 4.8902 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 5.8519 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 5.9302 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 2.4167 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 1.7395 4.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4112 2.2979 5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 0.1545 6.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 -0.6614 8.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6019 0.5741 9.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 0.0067 7.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -0.8741 9.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 -2.3079 8.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 -1.8096 9.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 -1.6571 6.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 -1.3130 5.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 -2.6167 7.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7411 1.2600 6.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 3.5073 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7511 3.2784 4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8732 1.9440 5.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0651 2.0645 6.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 5.6794 6.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0129 8.1080 4.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6021 6.5007 5.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3242 7.6225 6.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 9.4318 5.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 8.0448 4.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 9.5740 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 7.9006 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 8.8991 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 9.2461 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 7.8372 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 9.3879 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8265 8.5181 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1532 6.5230 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1218 6.0788 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8651 3.8036 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 5.1071 -3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0778 4.1874 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4061 4.4683 -3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8202 2.0684 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 2.3447 -3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2419 2.3347 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1929 1.8515 -4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4878 -0.1207 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3028 -0.0591 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6616 0.5593 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9162 -0.6984 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3274 1.0898 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9192 4.1886 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 5.1920 5.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 5.2488 6.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 4.2026 7.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 2.9496 7.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 1.8203 6.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 3.4830 6.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 0.7468 -6.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.1824 -4.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 3.1041 -5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 2.9864 -6.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -0.2275 -5.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 0.7929 -4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4400 1.4763 -6.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -1.1215 -6.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 0.8799 -7.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 0.8143 -6.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 0.2070 -7.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -3.0600 -7.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 -2.0768 -7.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.6411 -8.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5733 -9.2590 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 -7.5035 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -8.0851 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 -9.2029 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 -8.7942 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3972 -7.6768 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2409 -7.0429 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4802 -6.9985 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3946 -4.7241 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3172 -2.1121 -4.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5973 -3.0271 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5728 -1.8537 -4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7435 -3.5279 -3.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7087 -0.7690 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0315 -1.7987 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6217 -3.4469 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7452 -2.0947 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1887 -3.3764 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9061 -2.4851 -4.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8506 -1.7064 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6782 0.1484 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 0.8146 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 1.7905 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -0.3073 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 -0.1986 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 1.2140 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 -0.0690 3.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 -0.7549 4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -0.5655 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 1.7345 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 0.8108 4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -4.0151 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -5.0938 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5942 -4.2257 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -3.8553 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 -2.1014 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -1.4892 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 -1.8964 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 -2.2204 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7175 0.2560 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 0.1613 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 0.7546 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 -0.1498 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -6.4138 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -5.5860 -4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -6.8532 -4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 -5.2882 -5.2062 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
12 13 1 0
13 14 1 0
13 15 1 0
11 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
19 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
36 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
44 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
54 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 2 0
76 77 1 0
75 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
50 89 1 0
89 90 1 0
89 91 1 0
32 92 1 0
92 93 1 0
92 94 1 0
28 95 1 0
95 96 1 0
95 97 1 0
7 98 1 0
98 99 1 0
98100 1 0
3101 1 0
101102 2 0
101103 1 0
103104 1 0
104105 1 0
105106 2 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
110112 1 0
108113 1 0
113114 2 0
113115 1 0
115116 1 0
116117 1 0
117118 2 0
117119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
120124 1 0
124125 2 0
124126 1 0
126127 1 0
127128 1 0
128129 1 0
129130 1 0
130131 1 0
131132 1 0
127133 1 0
133134 2 0
133135 1 0
135136 1 0
136137 1 0
72 68 1 0
136104 1 0
1138 1 0
1139 1 0
1140 1 0
2141 1 0
4142 1 0
7143 1 6
8144 1 0
11145 1 1
12146 1 0
12147 1 0
13148 1 1
14149 1 0
14150 1 0
14151 1 0
15152 1 0
15153 1 0
15154 1 0
16155 1 0
19156 1 6
20157 1 0
20158 1 0
21159 1 0
21160 1 0
23161 1 0
23162 1 0
25163 1 0
28164 1 6
29165 1 0
32166 1 1
33167 1 0
36168 1 6
37169 1 0
37170 1 0
38171 1 1
39172 1 0
39173 1 0
39174 1 0
40175 1 0
40176 1 0
40177 1 0
41178 1 0
44179 1 1
45180 1 0
45181 1 0
46182 1 0
47183 1 0
50184 1 6
51185 1 0
54186 1 6
55187 1 0
55188 1 0
56189 1 6
57190 1 0
57191 1 0
57192 1 0
58193 1 0
58194 1 0
58195 1 0
59196 1 0
62197 1 6
63198 1 0
63199 1 0
64200 1 0
65201 1 0
68202 1 1
69203 1 0
69204 1 0
70205 1 0
70206 1 0
71207 1 0
71208 1 0
76209 1 0
77210 1 0
77211 1 0
77212 1 0
78213 1 0
81214 1 0
81215 1 0
82216 1 1
83217 1 0
84218 1 0
84219 1 0
85220 1 0
85221 1 0
86222 1 0
86223 1 0
87224 1 0
87225 1 0
88226 1 0
88227 1 0
88228 1 0
89229 1 6
90230 1 0
90231 1 0
90232 1 0
91233 1 0
91234 1 0
91235 1 0
92236 1 6
93237 1 0
93238 1 0
93239 1 0
94240 1 0
94241 1 0
94242 1 0
95243 1 1
96244 1 0
96245 1 0
96246 1 0
97247 1 0
97248 1 0
97249 1 0
98250 1 6
99251 1 0
99252 1 0
99253 1 0
100254 1 0
100255 1 0
100256 1 0
103257 1 0
104258 1 1
107259 1 0
108260 1 1
109261 1 0
109262 1 0
110263 1 1
111264 1 0
111265 1 0
111266 1 0
112267 1 0
112268 1 0
112269 1 0
115270 1 0
116271 1 0
116272 1 0
119273 1 0
120274 1 6
121275 1 0
121276 1 0
122277 1 0
122278 1 0
123279 1 0
123280 1 0
126281 1 0
127282 1 1
128283 1 0
128284 1 0
129285 1 0
129286 1 0
130287 1 0
130288 1 0
131289 1 0
131290 1 0
132291 1 0
132292 1 0
136293 1 1
137294 1 0
137295 1 0
137296 1 0
M END
3D SDF for NP0005346 (Tolaasin E)
Mrv1652307012118023D
296297 0 0 0 0 999 V2000
10.1811 -7.9818 -3.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9090 -7.5663 -4.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8372 -7.3872 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6007 -7.5142 -2.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4122 -7.6460 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5522 -8.1380 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3266 -7.3663 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3632 -5.8726 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 -5.1029 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -5.8765 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -3.6263 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3327 -3.2943 0.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3130 -3.4624 2.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7447 -3.4515 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 -4.2466 3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 -2.8542 -1.0480 N 0 0 1 0 0 0 0 0 0 0 0 0
3.7446 -1.9748 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -1.0105 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 -1.8587 -3.2183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1304 -0.6199 -3.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8601 -0.6083 -5.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7024 0.3726 -6.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 0.3128 -7.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 1.2396 -5.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 -1.3809 -3.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -1.9879 -4.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 -3.0789 -5.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -1.4559 -5.1082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9312 -0.8155 -4.3446 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -0.7418 -4.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -1.3059 -5.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 0.5740 -3.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8827 0.5176 -3.1676 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 1.7236 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 2.6956 -2.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 1.5539 -1.4695 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1873 0.2807 -0.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4956 -0.1917 -0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2761 -0.8493 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 -0.9823 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 2.6203 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 2.9668 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 2.4289 -0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 3.8798 1.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7428 5.0912 0.9015 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1638 5.7525 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 3.1620 2.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0512 3.4286 3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8829 4.2548 4.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 2.6591 4.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4730 2.1987 5.5274 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 1.7151 6.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 1.7450 7.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 1.0387 7.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6003 0.2401 8.3488 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3190 -0.6066 8.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7129 -1.4084 9.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7354 -1.6026 6.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 1.8439 6.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8885 3.2248 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 3.9925 6.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9720 3.7865 5.4477 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1547 3.0170 5.3558 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0242 2.9999 6.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 5.1936 5.4835 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 6.0072 4.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 5.4296 3.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 7.4690 4.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0302 7.5317 5.3432 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0362 8.4640 4.7865 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3557 8.5483 3.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6614 7.8994 3.1185 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1969 7.7477 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4040 7.2699 1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6508 8.0256 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 8.5456 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 8.8004 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 7.7173 -0.5690 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1273 6.5016 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 5.5614 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1049 5.8923 -1.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9862 4.4519 -1.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8304 4.3075 -2.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2380 3.9878 -2.6546 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1261 2.4815 -2.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3393 1.8454 -3.3584 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4010 0.3548 -3.0092 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5881 0.2909 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 3.5073 5.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0863 4.5819 6.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 2.8559 6.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 1.1979 -5.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5168 2.6535 -5.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 0.7328 -5.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 -1.0590 -6.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2938 0.2335 -7.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 -2.0914 -7.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -8.1845 1.2436 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2460 -8.1174 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7112 -7.9249 2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 -6.3047 -4.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3298 -5.8145 -5.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7219 -6.1868 -3.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7985 -5.0522 -3.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5189 -3.9935 -4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 -4.0785 -5.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3725 -2.9019 -3.9008 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 -2.3217 -2.9525 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6578 -2.4796 -3.6743 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6989 -1.8548 -2.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7531 -2.3617 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0460 -2.3586 -3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 -0.9549 -2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7650 -0.1967 -3.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8229 -0.0942 -1.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7207 0.6598 -0.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0599 0.4308 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 1.8154 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 -0.1851 1.3752 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0716 -0.7488 1.5671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5340 0.1890 2.6913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1932 -0.1593 3.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6665 1.1332 3.7212 N 0 0 1 0 0 0 0 0 0 0 0 0
2.6173 -2.1029 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 -2.3000 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 -3.2959 1.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -4.0153 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0988 -3.6093 0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1564 -2.2001 0.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5369 -1.7996 0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5425 -0.2732 0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2584 -0.1526 -1.1165 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7435 -4.2133 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 -3.6022 -2.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -4.9499 -2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 -5.3377 -3.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8275 -5.8253 -4.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0530 -7.8085 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9039 -7.1081 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5738 -8.9589 -3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0353 -7.5462 -5.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8689 -6.3598 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 -7.5958 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2768 -5.5028 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 -3.8164 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 -2.1493 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4141 -3.5274 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 -2.3676 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9163 -4.6168 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8741 -3.0386 3.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5080 -3.3149 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 -5.2376 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -3.6508 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 -4.4586 4.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 -2.0284 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -2.6112 -3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 0.3055 -3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 -0.3788 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -0.1963 -5.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 -1.6005 -5.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8193 0.4053 -7.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 0.1749 -8.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -0.5687 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -0.1660 -5.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 -0.4177 -3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 1.2557 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4797 -0.3471 -3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 1.6828 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 0.6562 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5884 -0.4584 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0392 0.8054 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5206 -0.2241 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1461 -1.3555 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 -1.7083 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -0.4633 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -0.9314 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0936 -1.9960 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0009 3.0006 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 4.2665 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 4.8902 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 5.8519 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 5.9302 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 2.4167 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 1.7395 4.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4112 2.2979 5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 0.1545 6.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 -0.6614 8.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6019 0.5741 9.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 0.0067 7.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -0.8741 9.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 -2.3079 8.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 -1.8096 9.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 -1.6571 6.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 -1.3130 5.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 -2.6167 7.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7411 1.2600 6.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 3.5073 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7511 3.2784 4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8732 1.9440 5.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0651 2.0645 6.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 5.6794 6.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0129 8.1080 4.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6021 6.5007 5.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3242 7.6225 6.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 9.4318 5.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 8.0448 4.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 9.5740 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 7.9006 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 8.8991 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 9.2461 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 7.8372 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 9.3879 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8265 8.5181 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1532 6.5230 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1218 6.0788 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8651 3.8036 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 5.1071 -3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0778 4.1874 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4061 4.4683 -3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8202 2.0684 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 2.3447 -3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2419 2.3347 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1929 1.8515 -4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4878 -0.1207 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3028 -0.0591 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6616 0.5593 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9162 -0.6984 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3274 1.0898 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9192 4.1886 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 5.1920 5.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 5.2488 6.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 4.2026 7.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 2.9496 7.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 1.8203 6.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 3.4830 6.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 0.7468 -6.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.1824 -4.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 3.1041 -5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 2.9864 -6.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -0.2275 -5.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 0.7929 -4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4400 1.4763 -6.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -1.1215 -6.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 0.8799 -7.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 0.8143 -6.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 0.2070 -7.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -3.0600 -7.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 -2.0768 -7.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.6411 -8.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5733 -9.2590 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 -7.5035 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -8.0851 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 -9.2029 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 -8.7942 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3972 -7.6768 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2409 -7.0429 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4802 -6.9985 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3946 -4.7241 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3172 -2.1121 -4.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5973 -3.0271 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5728 -1.8537 -4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7435 -3.5279 -3.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7087 -0.7690 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0315 -1.7987 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6217 -3.4469 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7452 -2.0947 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1887 -3.3764 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9061 -2.4851 -4.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8506 -1.7064 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6782 0.1484 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 0.8146 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 1.7905 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -0.3073 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 -0.1986 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 1.2140 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 -0.0690 3.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 -0.7549 4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -0.5655 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 1.7345 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 0.8108 4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -4.0151 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -5.0938 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5942 -4.2257 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -3.8553 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 -2.1014 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -1.4892 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 -1.8964 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 -2.2204 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7175 0.2560 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 0.1613 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 0.7546 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 -0.1498 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -6.4138 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -5.5860 -4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -6.8532 -4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 -5.2882 -5.2062 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
19 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
54 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 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 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
75 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
50 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
32 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
28 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
7 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
3101 1 0 0 0 0
101102 2 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
108113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
117119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
120124 1 0 0 0 0
124125 2 0 0 0 0
124126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
127133 1 0 0 0 0
133134 2 0 0 0 0
133135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
72 68 1 0 0 0 0
136104 1 0 0 0 0
1138 1 0 0 0 0
1139 1 0 0 0 0
1140 1 0 0 0 0
2141 1 0 0 0 0
4142 1 0 0 0 0
7143 1 6 0 0 0
8144 1 0 0 0 0
11145 1 1 0 0 0
12146 1 0 0 0 0
12147 1 0 0 0 0
13148 1 1 0 0 0
14149 1 0 0 0 0
14150 1 0 0 0 0
14151 1 0 0 0 0
15152 1 0 0 0 0
15153 1 0 0 0 0
15154 1 0 0 0 0
16155 1 0 0 0 0
19156 1 6 0 0 0
20157 1 0 0 0 0
20158 1 0 0 0 0
21159 1 0 0 0 0
21160 1 0 0 0 0
23161 1 0 0 0 0
23162 1 0 0 0 0
25163 1 0 0 0 0
28164 1 6 0 0 0
29165 1 0 0 0 0
32166 1 1 0 0 0
33167 1 0 0 0 0
36168 1 6 0 0 0
37169 1 0 0 0 0
37170 1 0 0 0 0
38171 1 1 0 0 0
39172 1 0 0 0 0
39173 1 0 0 0 0
39174 1 0 0 0 0
40175 1 0 0 0 0
40176 1 0 0 0 0
40177 1 0 0 0 0
41178 1 0 0 0 0
44179 1 1 0 0 0
45180 1 0 0 0 0
45181 1 0 0 0 0
46182 1 0 0 0 0
47183 1 0 0 0 0
50184 1 6 0 0 0
51185 1 0 0 0 0
54186 1 6 0 0 0
55187 1 0 0 0 0
55188 1 0 0 0 0
56189 1 6 0 0 0
57190 1 0 0 0 0
57191 1 0 0 0 0
57192 1 0 0 0 0
58193 1 0 0 0 0
58194 1 0 0 0 0
58195 1 0 0 0 0
59196 1 0 0 0 0
62197 1 6 0 0 0
63198 1 0 0 0 0
63199 1 0 0 0 0
64200 1 0 0 0 0
65201 1 0 0 0 0
68202 1 1 0 0 0
69203 1 0 0 0 0
69204 1 0 0 0 0
70205 1 0 0 0 0
70206 1 0 0 0 0
71207 1 0 0 0 0
71208 1 0 0 0 0
76209 1 0 0 0 0
77210 1 0 0 0 0
77211 1 0 0 0 0
77212 1 0 0 0 0
78213 1 0 0 0 0
81214 1 0 0 0 0
81215 1 0 0 0 0
82216 1 1 0 0 0
83217 1 0 0 0 0
84218 1 0 0 0 0
84219 1 0 0 0 0
85220 1 0 0 0 0
85221 1 0 0 0 0
86222 1 0 0 0 0
86223 1 0 0 0 0
87224 1 0 0 0 0
87225 1 0 0 0 0
88226 1 0 0 0 0
88227 1 0 0 0 0
88228 1 0 0 0 0
89229 1 6 0 0 0
90230 1 0 0 0 0
90231 1 0 0 0 0
90232 1 0 0 0 0
91233 1 0 0 0 0
91234 1 0 0 0 0
91235 1 0 0 0 0
92236 1 6 0 0 0
93237 1 0 0 0 0
93238 1 0 0 0 0
93239 1 0 0 0 0
94240 1 0 0 0 0
94241 1 0 0 0 0
94242 1 0 0 0 0
95243 1 1 0 0 0
96244 1 0 0 0 0
96245 1 0 0 0 0
96246 1 0 0 0 0
97247 1 0 0 0 0
97248 1 0 0 0 0
97249 1 0 0 0 0
98250 1 6 0 0 0
99251 1 0 0 0 0
99252 1 0 0 0 0
99253 1 0 0 0 0
100254 1 0 0 0 0
100255 1 0 0 0 0
100256 1 0 0 0 0
103257 1 0 0 0 0
104258 1 1 0 0 0
107259 1 0 0 0 0
108260 1 1 0 0 0
109261 1 0 0 0 0
109262 1 0 0 0 0
110263 1 1 0 0 0
111264 1 0 0 0 0
111265 1 0 0 0 0
111266 1 0 0 0 0
112267 1 0 0 0 0
112268 1 0 0 0 0
112269 1 0 0 0 0
115270 1 0 0 0 0
116271 1 0 0 0 0
116272 1 0 0 0 0
119273 1 0 0 0 0
120274 1 6 0 0 0
121275 1 0 0 0 0
121276 1 0 0 0 0
122277 1 0 0 0 0
122278 1 0 0 0 0
123279 1 0 0 0 0
123280 1 0 0 0 0
126281 1 0 0 0 0
127282 1 1 0 0 0
128283 1 0 0 0 0
128284 1 0 0 0 0
129285 1 0 0 0 0
129286 1 0 0 0 0
130287 1 0 0 0 0
130288 1 0 0 0 0
131289 1 0 0 0 0
131290 1 0 0 0 0
132291 1 0 0 0 0
132292 1 0 0 0 0
136293 1 1 0 0 0
137294 1 0 0 0 0
137295 1 0 0 0 0
137296 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005346
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([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@]([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])([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])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C92H159N21O24/c1-21-24-25-29-55(116)42-69(118)97-57(23-3)91(135)113-37-28-31-67(113)85(129)106-65(44-114)83(127)103-63(40-48(8)9)81(125)109-72(51(14)15)88(132)107-66(45-115)84(128)104-64(41-49(10)11)82(126)110-74(53(18)19)89(133)111-73(52(16)17)87(131)100-58(32-33-68(95)117)78(122)102-62(39-47(6)7)80(124)108-71(50(12)13)86(130)99-56(22-2)77(121)112-75-54(20)137-92(136)60(30-26-27-35-93)101-79(123)59(34-36-94)98-70(119)43-96-76(120)61(38-46(4)5)105-90(75)134/h22-23,46-55,58-67,71-75,114-116H,21,24-45,93-94H2,1-20H3,(H2,95,117)(H,96,120)(H,97,118)(H,98,119)(H,99,130)(H,100,131)(H,101,123)(H,102,122)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,132)(H,108,124)(H,109,125)(H,110,126)(H,111,133)(H,112,121)/b56-22-,57-23-/t54-,55+,58-,59+,60-,61-,62-,63+,64+,65+,66-,67+,71+,72+,73+,74+,75+/m0/s1
> <INCHI_KEY>
ZHVAHWMKMXITOD-JJQVKPJSSA-N
> <FORMULA>
C92H159N21O24
> <MOLECULAR_WEIGHT>
1943.407
> <EXACT_MASS>
1942.186685084
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
296
> <JCHEM_AVERAGE_POLARIZABILITY>
209.79961544576003
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-(1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,12S,16S)-3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-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}-3-methylbutyl)-2-{2-[(2R)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-2-[2-(3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido)-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido}pentanediamide
> <JCHEM_LOGP>
-4.328554863929951
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.034794656145401
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.637921569721552
> <JCHEM_PKA_STRONGEST_BASIC>
10.092065388174184
> <JCHEM_POLAR_SURFACE_AREA>
697.1299999999999
> <JCHEM_REFRACTIVITY>
502.7503999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,12S,16S)-3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-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}-3-methylbutyl)-2-{2-[(2R)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-2-[2-(3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido)-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005346 (Tolaasin E)
RDKit 3D
296297 0 0 0 0 0 0 0 0999 V2000
10.1811 -7.9818 -3.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9090 -7.5663 -4.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8372 -7.3872 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6007 -7.5142 -2.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4122 -7.6460 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5522 -8.1380 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3266 -7.3663 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3632 -5.8726 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 -5.1029 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -5.8765 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -3.6263 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3327 -3.2943 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 -3.4624 2.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7447 -3.4515 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 -4.2466 3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 -2.8542 -1.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -1.9748 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -1.0105 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 -1.8587 -3.2183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1304 -0.6199 -3.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8601 -0.6083 -5.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 0.3726 -6.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 0.3128 -7.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 1.2396 -5.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 -1.3809 -3.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -1.9879 -4.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 -3.0789 -5.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -1.4559 -5.1082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9312 -0.8155 -4.3446 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -0.7418 -4.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -1.3059 -5.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 0.5740 -3.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8827 0.5176 -3.1676 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 1.7236 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 2.6956 -2.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 1.5539 -1.4695 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1873 0.2807 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4956 -0.1917 -0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2761 -0.8493 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 -0.9823 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 2.6203 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 2.9668 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 2.4289 -0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 3.8798 1.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7428 5.0912 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 5.7525 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 3.1620 2.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0512 3.4286 3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8829 4.2548 4.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 2.6591 4.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4730 2.1987 5.5274 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 1.7151 6.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 1.7450 7.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 1.0387 7.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6003 0.2401 8.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3190 -0.6066 8.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7129 -1.4084 9.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7354 -1.6026 6.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 1.8439 6.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8885 3.2248 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 3.9925 6.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9720 3.7865 5.4477 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1547 3.0170 5.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0242 2.9999 6.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 5.1936 5.4835 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 6.0072 4.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 5.4296 3.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 7.4690 4.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0302 7.5317 5.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 8.4640 4.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3557 8.5483 3.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6614 7.8994 3.1185 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1969 7.7477 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4040 7.2699 1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6508 8.0256 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 8.5456 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 8.8004 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 7.7173 -0.5690 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1273 6.5016 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 5.5614 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1049 5.8923 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9862 4.4519 -1.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8304 4.3075 -2.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2380 3.9878 -2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1261 2.4815 -2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3393 1.8454 -3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4010 0.3548 -3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5881 0.2909 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 3.5073 5.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0863 4.5819 6.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 2.8559 6.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 1.1979 -5.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5168 2.6535 -5.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 0.7328 -5.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 -1.0590 -6.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2938 0.2335 -7.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 -2.0914 -7.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -8.1845 1.2436 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2460 -8.1174 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7112 -7.9249 2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 -6.3047 -4.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3298 -5.8145 -5.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7219 -6.1868 -3.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7985 -5.0522 -3.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5189 -3.9935 -4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 -4.0785 -5.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3725 -2.9019 -3.9008 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 -2.3217 -2.9525 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6578 -2.4796 -3.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6989 -1.8548 -2.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7531 -2.3617 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0460 -2.3586 -3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 -0.9549 -2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7650 -0.1967 -3.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8229 -0.0942 -1.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7207 0.6598 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 0.4308 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 1.8154 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 -0.1851 1.3752 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0716 -0.7488 1.5671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5340 0.1890 2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 -0.1593 3.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 1.1332 3.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 -2.1029 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 -2.3000 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 -3.2959 1.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -4.0153 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0988 -3.6093 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 -2.2001 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 -1.7996 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 -0.2732 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -0.1526 -1.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7435 -4.2133 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 -3.6022 -2.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -4.9499 -2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 -5.3377 -3.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8275 -5.8253 -4.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0530 -7.8085 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9039 -7.1081 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5738 -8.9589 -3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0353 -7.5462 -5.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8689 -6.3598 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 -7.5958 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2768 -5.5028 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 -3.8164 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 -2.1493 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4141 -3.5274 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 -2.3676 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9163 -4.6168 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8741 -3.0386 3.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5080 -3.3149 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 -5.2376 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -3.6508 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 -4.4586 4.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 -2.0284 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -2.6112 -3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 0.3055 -3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 -0.3788 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -0.1963 -5.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 -1.6005 -5.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8193 0.4053 -7.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 0.1749 -8.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -0.5687 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -0.1660 -5.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 -0.4177 -3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 1.2557 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4797 -0.3471 -3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 1.6828 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 0.6562 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5884 -0.4584 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0392 0.8054 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5206 -0.2241 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1461 -1.3555 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 -1.7083 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -0.4633 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -0.9314 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0936 -1.9960 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0009 3.0006 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 4.2665 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 4.8902 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 5.8519 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 5.9302 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 2.4167 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 1.7395 4.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4112 2.2979 5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 0.1545 6.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 -0.6614 8.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6019 0.5741 9.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 0.0067 7.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -0.8741 9.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 -2.3079 8.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 -1.8096 9.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 -1.6571 6.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 -1.3130 5.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 -2.6167 7.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7411 1.2600 6.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 3.5073 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7511 3.2784 4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8732 1.9440 5.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0651 2.0645 6.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 5.6794 6.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0129 8.1080 4.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6021 6.5007 5.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3242 7.6225 6.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 9.4318 5.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 8.0448 4.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 9.5740 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 7.9006 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 8.8991 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 9.2461 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 7.8372 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 9.3879 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8265 8.5181 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1532 6.5230 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1218 6.0788 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8651 3.8036 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 5.1071 -3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0778 4.1874 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4061 4.4683 -3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8202 2.0684 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 2.3447 -3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2419 2.3347 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1929 1.8515 -4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4878 -0.1207 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3028 -0.0591 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6616 0.5593 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9162 -0.6984 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3274 1.0898 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9192 4.1886 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 5.1920 5.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 5.2488 6.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 4.2026 7.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 2.9496 7.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 1.8203 6.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 3.4830 6.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 0.7468 -6.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.1824 -4.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 3.1041 -5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 2.9864 -6.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -0.2275 -5.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 0.7929 -4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4400 1.4763 -6.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -1.1215 -6.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 0.8799 -7.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 0.8143 -6.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 0.2070 -7.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -3.0600 -7.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 -2.0768 -7.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.6411 -8.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5733 -9.2590 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 -7.5035 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -8.0851 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 -9.2029 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 -8.7942 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3972 -7.6768 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2409 -7.0429 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4802 -6.9985 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3946 -4.7241 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3172 -2.1121 -4.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5973 -3.0271 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5728 -1.8537 -4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7435 -3.5279 -3.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7087 -0.7690 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0315 -1.7987 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6217 -3.4469 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7452 -2.0947 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1887 -3.3764 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9061 -2.4851 -4.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8506 -1.7064 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6782 0.1484 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 0.8146 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 1.7905 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -0.3073 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 -0.1986 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 1.2140 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 -0.0690 3.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 -0.7549 4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -0.5655 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 1.7345 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 0.8108 4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -4.0151 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -5.0938 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5942 -4.2257 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -3.8553 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 -2.1014 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -1.4892 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 -1.8964 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 -2.2204 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7175 0.2560 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 0.1613 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 0.7546 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 -0.1498 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -6.4138 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -5.5860 -4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -6.8532 -4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 -5.2882 -5.2062 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
12 13 1 0
13 14 1 0
13 15 1 0
11 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
19 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
36 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
44 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
54 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 2 0
76 77 1 0
75 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
50 89 1 0
89 90 1 0
89 91 1 0
32 92 1 0
92 93 1 0
92 94 1 0
28 95 1 0
95 96 1 0
95 97 1 0
7 98 1 0
98 99 1 0
98100 1 0
3101 1 0
101102 2 0
101103 1 0
103104 1 0
104105 1 0
105106 2 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
110112 1 0
108113 1 0
113114 2 0
113115 1 0
115116 1 0
116117 1 0
117118 2 0
117119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
120124 1 0
124125 2 0
124126 1 0
126127 1 0
127128 1 0
128129 1 0
129130 1 0
130131 1 0
131132 1 0
127133 1 0
133134 2 0
133135 1 0
135136 1 0
136137 1 0
72 68 1 0
136104 1 0
1138 1 0
1139 1 0
1140 1 0
2141 1 0
4142 1 0
7143 1 6
8144 1 0
11145 1 1
12146 1 0
12147 1 0
13148 1 1
14149 1 0
14150 1 0
14151 1 0
15152 1 0
15153 1 0
15154 1 0
16155 1 0
19156 1 6
20157 1 0
20158 1 0
21159 1 0
21160 1 0
23161 1 0
23162 1 0
25163 1 0
28164 1 6
29165 1 0
32166 1 1
33167 1 0
36168 1 6
37169 1 0
37170 1 0
38171 1 1
39172 1 0
39173 1 0
39174 1 0
40175 1 0
40176 1 0
40177 1 0
41178 1 0
44179 1 1
45180 1 0
45181 1 0
46182 1 0
47183 1 0
50184 1 6
51185 1 0
54186 1 6
55187 1 0
55188 1 0
56189 1 6
57190 1 0
57191 1 0
57192 1 0
58193 1 0
58194 1 0
58195 1 0
59196 1 0
62197 1 6
63198 1 0
63199 1 0
64200 1 0
65201 1 0
68202 1 1
69203 1 0
69204 1 0
70205 1 0
70206 1 0
71207 1 0
71208 1 0
76209 1 0
77210 1 0
77211 1 0
77212 1 0
78213 1 0
81214 1 0
81215 1 0
82216 1 1
83217 1 0
84218 1 0
84219 1 0
85220 1 0
85221 1 0
86222 1 0
86223 1 0
87224 1 0
87225 1 0
88226 1 0
88227 1 0
88228 1 0
89229 1 6
90230 1 0
90231 1 0
90232 1 0
91233 1 0
91234 1 0
91235 1 0
92236 1 6
93237 1 0
93238 1 0
93239 1 0
94240 1 0
94241 1 0
94242 1 0
95243 1 1
96244 1 0
96245 1 0
96246 1 0
97247 1 0
97248 1 0
97249 1 0
98250 1 6
99251 1 0
99252 1 0
99253 1 0
100254 1 0
100255 1 0
100256 1 0
103257 1 0
104258 1 1
107259 1 0
108260 1 1
109261 1 0
109262 1 0
110263 1 1
111264 1 0
111265 1 0
111266 1 0
112267 1 0
112268 1 0
112269 1 0
115270 1 0
116271 1 0
116272 1 0
119273 1 0
120274 1 6
121275 1 0
121276 1 0
122277 1 0
122278 1 0
123279 1 0
123280 1 0
126281 1 0
127282 1 1
128283 1 0
128284 1 0
129285 1 0
129286 1 0
130287 1 0
130288 1 0
131289 1 0
131290 1 0
132291 1 0
132292 1 0
136293 1 1
137294 1 0
137295 1 0
137296 1 0
M END
PDB for NP0005346 (Tolaasin E)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 10.181 -7.982 -3.482 0.00 0.00 C+0 HETATM 2 C UNK 0 8.909 -7.566 -4.226 0.00 0.00 C+0 HETATM 3 C UNK 0 7.837 -7.387 -3.572 0.00 0.00 C+0 HETATM 4 N UNK 0 7.601 -7.514 -2.202 0.00 0.00 N+0 HETATM 5 C UNK 0 7.412 -7.646 -0.923 0.00 0.00 C+0 HETATM 6 O UNK 0 8.552 -8.138 -0.255 0.00 0.00 O+0 HETATM 7 C UNK 0 6.327 -7.366 0.048 0.00 0.00 C+0 HETATM 8 N UNK 0 6.363 -5.873 0.172 0.00 0.00 N+0 HETATM 9 C UNK 0 5.128 -5.103 -0.001 0.00 0.00 C+0 HETATM 10 O UNK 0 4.191 -5.877 -0.019 0.00 0.00 O+0 HETATM 11 C UNK 0 5.255 -3.626 -0.156 0.00 0.00 C+0 HETATM 12 C UNK 0 6.333 -3.294 0.784 0.00 0.00 C+0 HETATM 13 C UNK 0 6.313 -3.462 2.215 0.00 0.00 C+0 HETATM 14 C UNK 0 7.745 -3.451 2.799 0.00 0.00 C+0 HETATM 15 C UNK 0 5.485 -4.247 3.054 0.00 0.00 C+0 HETATM 16 N UNK 0 4.526 -2.854 -1.048 0.00 0.00 N+0 HETATM 17 C UNK 0 3.745 -1.975 -1.833 0.00 0.00 C+0 HETATM 18 O UNK 0 3.071 -1.010 -1.441 0.00 0.00 O+0 HETATM 19 C UNK 0 3.417 -1.859 -3.218 0.00 0.00 C+0 HETATM 20 C UNK 0 4.130 -0.620 -3.880 0.00 0.00 C+0 HETATM 21 C UNK 0 3.860 -0.608 -5.376 0.00 0.00 C+0 HETATM 22 C UNK 0 4.702 0.373 -6.066 0.00 0.00 C+0 HETATM 23 N UNK 0 4.835 0.313 -7.430 0.00 0.00 N+0 HETATM 24 O UNK 0 5.268 1.240 -5.340 0.00 0.00 O+0 HETATM 25 N UNK 0 2.106 -1.381 -3.633 0.00 0.00 N+0 HETATM 26 C UNK 0 1.272 -1.988 -4.633 0.00 0.00 C+0 HETATM 27 O UNK 0 1.735 -3.079 -5.062 0.00 0.00 O+0 HETATM 28 C UNK 0 0.077 -1.456 -5.108 0.00 0.00 C+0 HETATM 29 N UNK 0 -0.931 -0.816 -4.345 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.309 -0.742 -4.686 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.090 -1.306 -5.346 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.822 0.574 -3.972 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.883 0.518 -3.168 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.237 1.724 -2.369 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.535 2.696 -2.543 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.334 1.554 -1.470 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.187 0.281 -0.625 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.496 -0.192 -0.072 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.276 -0.849 -1.212 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.451 -0.982 1.145 0.00 0.00 C+0 HETATM 41 N UNK 0 -5.146 2.620 -0.378 0.00 0.00 N+0 HETATM 42 C UNK 0 -3.901 2.967 0.132 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.829 2.429 -0.359 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.628 3.880 1.230 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.743 5.091 0.902 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.164 5.753 -0.210 0.00 0.00 O+0 HETATM 47 N UNK 0 -2.826 3.162 2.284 0.00 0.00 N+0 HETATM 48 C UNK 0 -3.051 3.429 3.591 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.883 4.255 4.030 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.315 2.659 4.739 0.00 0.00 C+0 HETATM 51 N UNK 0 -3.473 2.199 5.527 0.00 0.00 N+0 HETATM 52 C UNK 0 -3.511 1.715 6.827 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.561 1.745 7.703 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.820 1.039 7.189 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.600 0.240 8.349 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.319 -0.607 8.016 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.713 -1.408 9.071 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.735 -1.603 6.873 0.00 0.00 C+0 HETATM 59 N UNK 0 -5.822 1.844 6.624 0.00 0.00 N+0 HETATM 60 C UNK 0 -5.888 3.225 6.326 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.007 3.993 6.757 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.972 3.787 5.448 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.155 3.017 5.356 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.024 3.000 6.367 0.00 0.00 O+0 HETATM 65 N UNK 0 -6.769 5.194 5.484 0.00 0.00 N+0 HETATM 66 C UNK 0 -6.559 6.007 4.408 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.602 5.430 3.223 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.232 7.469 4.355 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.030 7.532 5.343 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.036 8.464 4.787 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.356 8.548 3.309 0.00 0.00 C+0 HETATM 72 N UNK 0 -5.661 7.899 3.119 0.00 0.00 N+0 HETATM 73 C UNK 0 -6.197 7.748 1.830 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.404 7.270 1.799 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.651 8.026 0.514 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.524 8.546 0.174 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.022 8.800 -1.205 0.00 0.00 C+0 HETATM 78 N UNK 0 -6.602 7.717 -0.569 0.00 0.00 N+0 HETATM 79 C UNK 0 -7.127 6.502 -0.757 0.00 0.00 C+0 HETATM 80 O UNK 0 -6.614 5.561 0.097 0.00 0.00 O+0 HETATM 81 C UNK 0 -8.105 5.892 -1.620 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.986 4.452 -1.951 0.00 0.00 C+0 HETATM 83 O UNK 0 -6.830 4.308 -2.764 0.00 0.00 O+0 HETATM 84 C UNK 0 -9.238 3.988 -2.655 0.00 0.00 C+0 HETATM 85 C UNK 0 -9.126 2.482 -2.762 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.339 1.845 -3.358 0.00 0.00 C+0 HETATM 87 C UNK 0 -10.401 0.355 -3.009 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.588 0.291 -1.475 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.401 3.507 5.512 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.086 4.582 6.363 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.354 2.856 6.284 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.377 1.198 -5.366 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.517 2.654 -5.387 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.890 0.733 -5.406 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.297 -1.059 -6.516 0.00 0.00 C+0 HETATM 96 C UNK 0 0.294 0.234 -7.019 0.00 0.00 C+0 HETATM 97 C UNK 0 0.300 -2.091 -7.502 0.00 0.00 C+0 HETATM 98 C UNK 0 6.474 -8.184 1.244 0.00 0.00 C+0 HETATM 99 C UNK 0 5.246 -8.117 2.142 0.00 0.00 C+0 HETATM 100 C UNK 0 7.711 -7.925 2.088 0.00 0.00 C+0 HETATM 101 C UNK 0 6.830 -6.305 -4.240 0.00 0.00 C+0 HETATM 102 O UNK 0 7.330 -5.814 -5.201 0.00 0.00 O+0 HETATM 103 N UNK 0 5.722 -6.187 -3.471 0.00 0.00 N+0 HETATM 104 C UNK 0 4.798 -5.052 -3.539 0.00 0.00 C+0 HETATM 105 C UNK 0 5.519 -3.994 -4.303 0.00 0.00 C+0 HETATM 106 O UNK 0 5.391 -4.079 -5.495 0.00 0.00 O+0 HETATM 107 N UNK 0 6.372 -2.902 -3.901 0.00 0.00 N+0 HETATM 108 C UNK 0 7.242 -2.322 -2.953 0.00 0.00 C+0 HETATM 109 C UNK 0 8.658 -2.480 -3.674 0.00 0.00 C+0 HETATM 110 C UNK 0 9.699 -1.855 -2.814 0.00 0.00 C+0 HETATM 111 C UNK 0 9.753 -2.362 -1.403 0.00 0.00 C+0 HETATM 112 C UNK 0 11.046 -2.359 -3.444 0.00 0.00 C+0 HETATM 113 C UNK 0 7.173 -0.955 -2.446 0.00 0.00 C+0 HETATM 114 O UNK 0 7.765 -0.197 -3.437 0.00 0.00 O+0 HETATM 115 N UNK 0 6.823 -0.094 -1.413 0.00 0.00 N+0 HETATM 116 C UNK 0 5.721 0.660 -0.869 0.00 0.00 C+0 HETATM 117 C UNK 0 5.060 0.431 0.353 0.00 0.00 C+0 HETATM 118 O UNK 0 5.211 1.815 0.939 0.00 0.00 O+0 HETATM 119 N UNK 0 4.377 -0.185 1.375 0.00 0.00 N+0 HETATM 120 C UNK 0 3.072 -0.749 1.567 0.00 0.00 C+0 HETATM 121 C UNK 0 2.534 0.189 2.691 0.00 0.00 C+0 HETATM 122 C UNK 0 1.193 -0.159 3.138 0.00 0.00 C+0 HETATM 123 N UNK 0 0.667 1.133 3.721 0.00 0.00 N+0 HETATM 124 C UNK 0 2.617 -2.103 1.676 0.00 0.00 C+0 HETATM 125 O UNK 0 2.375 -2.300 2.995 0.00 0.00 O+0 HETATM 126 N UNK 0 2.321 -3.296 1.011 0.00 0.00 N+0 HETATM 127 C UNK 0 1.589 -4.015 0.082 0.00 0.00 C+0 HETATM 128 C UNK 0 0.099 -3.609 0.346 0.00 0.00 C+0 HETATM 129 C UNK 0 -0.156 -2.200 0.108 0.00 0.00 C+0 HETATM 130 C UNK 0 -1.537 -1.800 0.602 0.00 0.00 C+0 HETATM 131 C UNK 0 -1.543 -0.273 0.275 0.00 0.00 C+0 HETATM 132 N UNK 0 -1.258 -0.153 -1.117 0.00 0.00 N+0 HETATM 133 C UNK 0 1.744 -4.213 -1.387 0.00 0.00 C+0 HETATM 134 O UNK 0 0.888 -3.602 -2.004 0.00 0.00 O+0 HETATM 135 O UNK 0 2.622 -4.950 -2.124 0.00 0.00 O+0 HETATM 136 C UNK 0 3.523 -5.338 -3.018 0.00 0.00 C+0 HETATM 137 C UNK 0 2.828 -5.825 -4.328 0.00 0.00 C+0 HETATM 138 H UNK 0 10.053 -7.809 -2.428 0.00 0.00 H+0 HETATM 139 H UNK 0 10.904 -7.108 -3.790 0.00 0.00 H+0 HETATM 140 H UNK 0 10.574 -8.959 -3.713 0.00 0.00 H+0 HETATM 141 H UNK 0 9.035 -7.546 -5.278 0.00 0.00 H+0 HETATM 142 H UNK 0 6.869 -6.360 -2.226 0.00 0.00 H+0 HETATM 143 H UNK 0 5.325 -7.596 -0.418 0.00 0.00 H+0 HETATM 144 H UNK 0 7.277 -5.503 0.362 0.00 0.00 H+0 HETATM 145 H UNK 0 6.070 -3.816 -1.008 0.00 0.00 H+0 HETATM 146 H UNK 0 6.460 -2.149 0.562 0.00 0.00 H+0 HETATM 147 H UNK 0 7.414 -3.527 0.502 0.00 0.00 H+0 HETATM 148 H UNK 0 6.060 -2.368 2.596 0.00 0.00 H+0 HETATM 149 H UNK 0 7.916 -4.617 3.057 0.00 0.00 H+0 HETATM 150 H UNK 0 7.874 -3.039 3.762 0.00 0.00 H+0 HETATM 151 H UNK 0 8.508 -3.315 2.041 0.00 0.00 H+0 HETATM 152 H UNK 0 5.147 -5.238 2.710 0.00 0.00 H+0 HETATM 153 H UNK 0 4.607 -3.651 3.436 0.00 0.00 H+0 HETATM 154 H UNK 0 5.993 -4.459 4.048 0.00 0.00 H+0 HETATM 155 H UNK 0 4.544 -2.028 -0.297 0.00 0.00 H+0 HETATM 156 H UNK 0 3.522 -2.611 -3.906 0.00 0.00 H+0 HETATM 157 H UNK 0 3.534 0.306 -3.486 0.00 0.00 H+0 HETATM 158 H UNK 0 5.092 -0.379 -3.696 0.00 0.00 H+0 HETATM 159 H UNK 0 2.807 -0.196 -5.561 0.00 0.00 H+0 HETATM 160 H UNK 0 4.022 -1.601 -5.808 0.00 0.00 H+0 HETATM 161 H UNK 0 5.819 0.405 -7.841 0.00 0.00 H+0 HETATM 162 H UNK 0 4.066 0.175 -8.089 0.00 0.00 H+0 HETATM 163 H UNK 0 1.747 -0.569 -3.111 0.00 0.00 H+0 HETATM 164 H UNK 0 0.674 -0.166 -5.053 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.617 -0.418 -3.437 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.964 1.256 -3.824 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.480 -0.347 -3.058 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.298 1.683 -1.855 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.631 0.656 0.297 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.588 -0.458 -1.142 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.039 0.805 0.164 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.521 -0.224 -2.040 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.146 -1.355 -0.778 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.587 -1.708 -1.510 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.761 -0.463 1.887 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.445 -0.931 1.722 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.094 -1.996 1.087 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.001 3.001 -0.013 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.515 4.266 1.681 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.667 4.890 0.908 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.953 5.852 1.758 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.425 5.930 -0.839 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.141 2.417 2.015 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.913 1.740 4.269 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.411 2.298 5.059 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.716 0.155 6.312 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.412 -0.661 8.288 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.602 0.574 9.326 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.560 0.007 7.565 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.789 -0.874 9.506 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.222 -2.308 8.596 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.357 -1.810 9.857 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.814 -1.657 6.901 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.249 -1.313 5.950 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.329 -2.617 7.126 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.741 1.260 6.417 0.00 0.00 H+0 HETATM 197 H UNK 0 -6.431 3.507 4.364 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.751 3.278 4.367 0.00 0.00 H+0 HETATM 199 H UNK 0 -7.873 1.944 5.111 0.00 0.00 H+0 HETATM 200 H UNK 0 -9.065 2.064 6.813 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.730 5.679 6.452 0.00 0.00 H+0 HETATM 202 H UNK 0 -7.013 8.108 4.790 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.602 6.501 5.234 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.324 7.622 6.375 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.990 9.432 5.264 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.966 8.045 4.874 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.288 9.574 3.030 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.603 7.901 2.797 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.841 8.899 0.962 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.980 9.246 -1.090 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.775 7.837 -1.750 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.677 9.388 -1.827 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.827 8.518 -1.178 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.153 6.523 -2.564 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.122 6.079 -1.102 0.00 0.00 H+0 HETATM 216 H UNK 0 -7.865 3.804 -1.100 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.877 5.107 -3.409 0.00 0.00 H+0 HETATM 218 H UNK 0 -10.078 4.187 -1.934 0.00 0.00 H+0 HETATM 219 H UNK 0 -9.406 4.468 -3.600 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.820 2.068 -1.823 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.239 2.345 -3.475 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.242 2.335 -3.029 0.00 0.00 H+0 HETATM 223 H UNK 0 -10.193 1.851 -4.483 0.00 0.00 H+0 HETATM 224 H UNK 0 -9.488 -0.121 -3.345 0.00 0.00 H+0 HETATM 225 H UNK 0 -11.303 -0.059 -3.432 0.00 0.00 H+0 HETATM 226 H UNK 0 -9.662 0.559 -0.995 0.00 0.00 H+0 HETATM 227 H UNK 0 -10.916 -0.698 -1.174 0.00 0.00 H+0 HETATM 228 H UNK 0 -11.327 1.090 -1.191 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.919 4.189 4.684 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.779 5.192 5.835 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.210 5.249 6.692 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.463 4.203 7.313 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.392 2.950 7.414 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.070 1.820 6.131 0.00 0.00 H+0 HETATM 235 H UNK 0 0.616 3.483 6.083 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.928 0.747 -6.221 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.587 3.182 -4.987 0.00 0.00 H+0 HETATM 238 H UNK 0 -4.454 3.104 -5.126 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.385 2.986 -6.516 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.027 -0.228 -5.864 0.00 0.00 H+0 HETATM 241 H UNK 0 -5.298 0.793 -4.373 0.00 0.00 H+0 HETATM 242 H UNK 0 -5.440 1.476 -6.002 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.365 -1.121 -6.678 0.00 0.00 H+0 HETATM 244 H UNK 0 -0.626 0.880 -7.387 0.00 0.00 H+0 HETATM 245 H UNK 0 0.780 0.814 -6.218 0.00 0.00 H+0 HETATM 246 H UNK 0 0.887 0.207 -7.926 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.192 -3.060 -7.451 0.00 0.00 H+0 HETATM 248 H UNK 0 1.411 -2.077 -7.418 0.00 0.00 H+0 HETATM 249 H UNK 0 0.064 -1.641 -8.516 0.00 0.00 H+0 HETATM 250 H UNK 0 6.573 -9.259 0.902 0.00 0.00 H+0 HETATM 251 H UNK 0 5.284 -7.503 2.997 0.00 0.00 H+0 HETATM 252 H UNK 0 4.380 -8.085 1.475 0.00 0.00 H+0 HETATM 253 H UNK 0 5.181 -9.203 2.541 0.00 0.00 H+0 HETATM 254 H UNK 0 8.397 -8.794 2.125 0.00 0.00 H+0 HETATM 255 H UNK 0 7.397 -7.677 3.156 0.00 0.00 H+0 HETATM 256 H UNK 0 8.241 -7.043 1.740 0.00 0.00 H+0 HETATM 257 H UNK 0 5.480 -6.999 -2.803 0.00 0.00 H+0 HETATM 258 H UNK 0 5.395 -4.724 -2.518 0.00 0.00 H+0 HETATM 259 H UNK 0 6.317 -2.112 -4.665 0.00 0.00 H+0 HETATM 260 H UNK 0 7.597 -3.027 -2.122 0.00 0.00 H+0 HETATM 261 H UNK 0 8.573 -1.854 -4.608 0.00 0.00 H+0 HETATM 262 H UNK 0 8.743 -3.528 -3.898 0.00 0.00 H+0 HETATM 263 H UNK 0 9.709 -0.769 -2.854 0.00 0.00 H+0 HETATM 264 H UNK 0 9.031 -1.799 -0.751 0.00 0.00 H+0 HETATM 265 H UNK 0 9.622 -3.447 -1.340 0.00 0.00 H+0 HETATM 266 H UNK 0 10.745 -2.095 -1.007 0.00 0.00 H+0 HETATM 267 H UNK 0 11.189 -3.376 -3.003 0.00 0.00 H+0 HETATM 268 H UNK 0 10.906 -2.485 -4.513 0.00 0.00 H+0 HETATM 269 H UNK 0 11.851 -1.706 -3.128 0.00 0.00 H+0 HETATM 270 H UNK 0 7.678 0.148 -0.768 0.00 0.00 H+0 HETATM 271 H UNK 0 4.885 0.815 -1.625 0.00 0.00 H+0 HETATM 272 H UNK 0 6.039 1.791 -0.940 0.00 0.00 H+0 HETATM 273 H UNK 0 4.927 -0.307 2.253 0.00 0.00 H+0 HETATM 274 H UNK 0 2.344 -0.199 0.785 0.00 0.00 H+0 HETATM 275 H UNK 0 2.787 1.214 2.462 0.00 0.00 H+0 HETATM 276 H UNK 0 3.263 -0.069 3.546 0.00 0.00 H+0 HETATM 277 H UNK 0 1.249 -0.755 4.133 0.00 0.00 H+0 HETATM 278 H UNK 0 0.443 -0.566 2.533 0.00 0.00 H+0 HETATM 279 H UNK 0 0.460 1.734 2.850 0.00 0.00 H+0 HETATM 280 H UNK 0 -0.275 0.811 4.006 0.00 0.00 H+0 HETATM 281 H UNK 0 2.991 -4.015 1.495 0.00 0.00 H+0 HETATM 282 H UNK 0 1.445 -5.094 0.351 0.00 0.00 H+0 HETATM 283 H UNK 0 -0.594 -4.226 -0.243 0.00 0.00 H+0 HETATM 284 H UNK 0 -0.055 -3.855 1.422 0.00 0.00 H+0 HETATM 285 H UNK 0 -0.320 -2.101 -1.038 0.00 0.00 H+0 HETATM 286 H UNK 0 0.540 -1.489 0.450 0.00 0.00 H+0 HETATM 287 H UNK 0 -1.653 -1.896 1.673 0.00 0.00 H+0 HETATM 288 H UNK 0 -2.355 -2.220 -0.001 0.00 0.00 H+0 HETATM 289 H UNK 0 -0.718 0.256 0.808 0.00 0.00 H+0 HETATM 290 H UNK 0 -2.458 0.161 0.647 0.00 0.00 H+0 HETATM 291 H UNK 0 -1.508 0.755 -1.519 0.00 0.00 H+0 HETATM 292 H UNK 0 -0.184 -0.150 -1.197 0.00 0.00 H+0 HETATM 293 H UNK 0 3.662 -6.414 -2.566 0.00 0.00 H+0 HETATM 294 H UNK 0 1.743 -5.586 -4.176 0.00 0.00 H+0 HETATM 295 H UNK 0 2.932 -6.853 -4.557 0.00 0.00 H+0 HETATM 296 H UNK 0 3.243 -5.288 -5.206 0.00 0.00 H+0 CONECT 1 2 138 139 140 CONECT 2 1 3 141 CONECT 3 2 4 101 CONECT 4 3 5 142 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 98 143 CONECT 8 7 9 144 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 145 CONECT 12 11 13 146 147 CONECT 13 12 14 15 148 CONECT 14 13 149 150 151 CONECT 15 13 152 153 154 CONECT 16 11 17 155 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 25 156 CONECT 20 19 21 157 158 CONECT 21 20 22 159 160 CONECT 22 21 23 24 CONECT 23 22 161 162 CONECT 24 22 CONECT 25 19 26 163 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 95 164 CONECT 29 28 30 165 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 92 166 CONECT 33 32 34 167 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 168 CONECT 37 36 38 169 170 CONECT 38 37 39 40 171 CONECT 39 38 172 173 174 CONECT 40 38 175 176 177 CONECT 41 36 42 178 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 47 179 CONECT 45 44 46 180 181 CONECT 46 45 182 CONECT 47 44 48 183 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 89 184 CONECT 51 50 52 185 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 59 186 CONECT 55 54 56 187 188 CONECT 56 55 57 58 189 CONECT 57 56 190 191 192 CONECT 58 56 193 194 195 CONECT 59 54 60 196 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 65 197 CONECT 63 62 64 198 199 CONECT 64 63 200 CONECT 65 62 66 201 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 202 CONECT 69 68 70 203 204 CONECT 70 69 71 205 206 CONECT 71 70 72 207 208 CONECT 72 71 73 68 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 78 CONECT 76 75 77 209 CONECT 77 76 210 211 212 CONECT 78 75 79 213 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 214 215 CONECT 82 81 83 84 216 CONECT 83 82 217 CONECT 84 82 85 218 219 CONECT 85 84 86 220 221 CONECT 86 85 87 222 223 CONECT 87 86 88 224 225 CONECT 88 87 226 227 228 CONECT 89 50 90 91 229 CONECT 90 89 230 231 232 CONECT 91 89 233 234 235 CONECT 92 32 93 94 236 CONECT 93 92 237 238 239 CONECT 94 92 240 241 242 CONECT 95 28 96 97 243 CONECT 96 95 244 245 246 CONECT 97 95 247 248 249 CONECT 98 7 99 100 250 CONECT 99 98 251 252 253 CONECT 100 98 254 255 256 CONECT 101 3 102 103 CONECT 102 101 CONECT 103 101 104 257 CONECT 104 103 105 136 258 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 259 CONECT 108 107 109 113 260 CONECT 109 108 110 261 262 CONECT 110 109 111 112 263 CONECT 111 110 264 265 266 CONECT 112 110 267 268 269 CONECT 113 108 114 115 CONECT 114 113 CONECT 115 113 116 270 CONECT 116 115 117 271 272 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 120 273 CONECT 120 119 121 124 274 CONECT 121 120 122 275 276 CONECT 122 121 123 277 278 CONECT 123 122 279 280 CONECT 124 120 125 126 CONECT 125 124 CONECT 126 124 127 281 CONECT 127 126 128 133 282 CONECT 128 127 129 283 284 CONECT 129 128 130 285 286 CONECT 130 129 131 287 288 CONECT 131 130 132 289 290 CONECT 132 131 291 292 CONECT 133 127 134 135 CONECT 134 133 CONECT 135 133 136 CONECT 136 135 137 104 293 CONECT 137 136 294 295 296 CONECT 138 1 CONECT 139 1 CONECT 140 1 CONECT 141 2 CONECT 142 4 CONECT 143 7 CONECT 144 8 CONECT 145 11 CONECT 146 12 CONECT 147 12 CONECT 148 13 CONECT 149 14 CONECT 150 14 CONECT 151 14 CONECT 152 15 CONECT 153 15 CONECT 154 15 CONECT 155 16 CONECT 156 19 CONECT 157 20 CONECT 158 20 CONECT 159 21 CONECT 160 21 CONECT 161 23 CONECT 162 23 CONECT 163 25 CONECT 164 28 CONECT 165 29 CONECT 166 32 CONECT 167 33 CONECT 168 36 CONECT 169 37 CONECT 170 37 CONECT 171 38 CONECT 172 39 CONECT 173 39 CONECT 174 39 CONECT 175 40 CONECT 176 40 CONECT 177 40 CONECT 178 41 CONECT 179 44 CONECT 180 45 CONECT 181 45 CONECT 182 46 CONECT 183 47 CONECT 184 50 CONECT 185 51 CONECT 186 54 CONECT 187 55 CONECT 188 55 CONECT 189 56 CONECT 190 57 CONECT 191 57 CONECT 192 57 CONECT 193 58 CONECT 194 58 CONECT 195 58 CONECT 196 59 CONECT 197 62 CONECT 198 63 CONECT 199 63 CONECT 200 64 CONECT 201 65 CONECT 202 68 CONECT 203 69 CONECT 204 69 CONECT 205 70 CONECT 206 70 CONECT 207 71 CONECT 208 71 CONECT 209 76 CONECT 210 77 CONECT 211 77 CONECT 212 77 CONECT 213 78 CONECT 214 81 CONECT 215 81 CONECT 216 82 CONECT 217 83 CONECT 218 84 CONECT 219 84 CONECT 220 85 CONECT 221 85 CONECT 222 86 CONECT 223 86 CONECT 224 87 CONECT 225 87 CONECT 226 88 CONECT 227 88 CONECT 228 88 CONECT 229 89 CONECT 230 90 CONECT 231 90 CONECT 232 90 CONECT 233 91 CONECT 234 91 CONECT 235 91 CONECT 236 92 CONECT 237 93 CONECT 238 93 CONECT 239 93 CONECT 240 94 CONECT 241 94 CONECT 242 94 CONECT 243 95 CONECT 244 96 CONECT 245 96 CONECT 246 96 CONECT 247 97 CONECT 248 97 CONECT 249 97 CONECT 250 98 CONECT 251 99 CONECT 252 99 CONECT 253 99 CONECT 254 100 CONECT 255 100 CONECT 256 100 CONECT 257 103 CONECT 258 104 CONECT 259 107 CONECT 260 108 CONECT 261 109 CONECT 262 109 CONECT 263 110 CONECT 264 111 CONECT 265 111 CONECT 266 111 CONECT 267 112 CONECT 268 112 CONECT 269 112 CONECT 270 115 CONECT 271 116 CONECT 272 116 CONECT 273 119 CONECT 274 120 CONECT 275 121 CONECT 276 121 CONECT 277 122 CONECT 278 122 CONECT 279 123 CONECT 280 123 CONECT 281 126 CONECT 282 127 CONECT 283 128 CONECT 284 128 CONECT 285 129 CONECT 286 129 CONECT 287 130 CONECT 288 130 CONECT 289 131 CONECT 290 131 CONECT 291 132 CONECT 292 132 CONECT 293 136 CONECT 294 137 CONECT 295 137 CONECT 296 137 MASTER 0 0 0 0 0 0 0 0 296 0 594 0 END SMILES for NP0005346 (Tolaasin E)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([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@]([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])([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])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0005346 (Tolaasin E)InChI=1S/C92H159N21O24/c1-21-24-25-29-55(116)42-69(118)97-57(23-3)91(135)113-37-28-31-67(113)85(129)106-65(44-114)83(127)103-63(40-48(8)9)81(125)109-72(51(14)15)88(132)107-66(45-115)84(128)104-64(41-49(10)11)82(126)110-74(53(18)19)89(133)111-73(52(16)17)87(131)100-58(32-33-68(95)117)78(122)102-62(39-47(6)7)80(124)108-71(50(12)13)86(130)99-56(22-2)77(121)112-75-54(20)137-92(136)60(30-26-27-35-93)101-79(123)59(34-36-94)98-70(119)43-96-76(120)61(38-46(4)5)105-90(75)134/h22-23,46-55,58-67,71-75,114-116H,21,24-45,93-94H2,1-20H3,(H2,95,117)(H,96,120)(H,97,118)(H,98,119)(H,99,130)(H,100,131)(H,101,123)(H,102,122)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,132)(H,108,124)(H,109,125)(H,110,126)(H,111,133)(H,112,121)/b56-22-,57-23-/t54-,55+,58-,59+,60-,61-,62-,63+,64+,65+,66-,67+,71+,72+,73+,74+,75+/m0/s1 3D Structure for NP0005346 (Tolaasin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C92H159N21O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1943.4070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1942.18669 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-(1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,12S,16S)-3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-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}-3-methylbutyl)-2-{2-[(2R)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-2-[2-(3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido)-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido}pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-(1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,12S,16S)-3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-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}-3-methylbutyl)-2-{2-[(2R)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-2-[2-(3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido)-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido}pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(O)CC(=O)N\C(=C/C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N\C(=C/C)C(=O)NC1C(C)OC(=O)C(CCCCN)NC(=O)C(CCN)NC(=O)CNC(=O)C(CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C92H159N21O24/c1-21-24-25-29-55(116)42-69(118)97-57(23-3)91(135)113-37-28-31-67(113)85(129)106-65(44-114)83(127)103-63(40-48(8)9)81(125)109-72(51(14)15)88(132)107-66(45-115)84(128)104-64(41-49(10)11)82(126)110-74(53(18)19)89(133)111-73(52(16)17)87(131)100-58(32-33-68(95)117)78(122)102-62(39-47(6)7)80(124)108-71(50(12)13)86(130)99-56(22-2)77(121)112-75-54(20)137-92(136)60(30-26-27-35-93)101-79(123)59(34-36-94)98-70(119)43-96-76(120)61(38-46(4)5)105-90(75)134/h22-23,46-55,58-67,71-75,114-116H,21,24-45,93-94H2,1-20H3,(H2,95,117)(H,96,120)(H,97,118)(H,98,119)(H,99,130)(H,100,131)(H,101,123)(H,102,122)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,132)(H,108,124)(H,109,125)(H,110,126)(H,111,133)(H,112,121)/b56-22-,57-23- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZHVAHWMKMXITOD-JJQVKPJSSA-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 | NPA009425 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00043988 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444136 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585711 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
