Showing NP-Card for Aflastatin A (NP0023412)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:29:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aflastatin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aflastatin A is found in Streptomyces sp. and Streptomyces sp. MRI 142. It was first documented in 1997 (PMID: 9099219). Based on a literature review very few articles have been published on (3E)-3-[(2E)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene]-1,5-dimethylpyrrolidine-2,4-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023412 (Aflastatin A)
Mrv1652307042108183D
202203 0 0 0 0 999 V2000
-18.5605 -2.9333 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.7204 -2.0046 -1.3880 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.3248 -0.6364 -0.7937 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.0725 -0.8435 0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.6942 0.3983 1.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.3737 0.9596 0.7698 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.9929 2.1889 1.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.8620 3.0175 1.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.5031 2.4284 1.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3538 1.4495 -0.0764 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6420 2.2125 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9569 0.9495 -0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2653 0.2452 0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1463 1.1290 1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0290 -0.1252 0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6780 -1.4426 0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4498 -1.4868 -0.5918 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8475 -2.8101 -0.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7540 -3.6805 -1.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2081 -3.5174 0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5787 -4.6870 -0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0651 -2.7587 0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6427 -3.6358 1.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8675 -2.6528 -0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0632 -1.7979 -1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6058 -2.4723 0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5243 -3.4801 1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -1.1531 1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1685 0.0012 0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3259 0.3067 -0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 1.2882 0.9785 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3962 1.3397 1.6357 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3168 0.4785 2.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 1.0413 0.7292 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1921 2.0345 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0917 3.3435 0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 1.8039 -1.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1045 0.4605 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 2.2271 -0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1496 3.6104 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 2.1276 -1.4548 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5459 2.9199 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 0.7819 -1.5050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5244 0.2903 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 0.7340 -2.4593 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4462 1.6565 -2.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3720 1.4317 -3.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 1.4305 -1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0549 0.1354 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1897 2.6581 -0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9814 2.9562 -1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8661 2.6887 0.5486 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8777 2.6002 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1578 1.9802 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4812 2.1469 2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2888 2.7549 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4031 4.1478 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6187 2.0874 0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6387 0.8894 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3279 1.9598 1.2924 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7366 0.8972 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7926 1.7204 1.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6943 2.6955 0.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5837 4.1147 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1444 2.5749 -0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9808 1.3713 -1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2591 1.6150 -2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2890 0.1039 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6804 -1.0367 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9234 -0.8892 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7799 -2.1530 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5289 -1.9484 -1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9228 -3.3609 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9494 -4.4696 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7319 -4.3739 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7042 -5.7571 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8477 -6.8194 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8229 -5.3619 0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5985 -6.1986 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0772 -3.9470 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1491 -3.4225 0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7138 -2.4006 -0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4608 -3.6495 0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1161 -2.0482 0.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8505 -1.6617 -0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9974 -0.9470 1.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2053 -0.6597 1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4403 -3.6141 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6359 -2.3553 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7230 -3.5296 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9103 -1.8145 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6486 -2.3157 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4645 -0.2673 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2209 -0.0030 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9911 -1.2621 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3030 -1.6374 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4965 0.1280 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4931 1.1552 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4871 1.0582 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6824 0.0809 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8606 1.9115 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9206 2.8668 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0917 3.4391 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8244 3.9924 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2607 2.0412 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7720 3.2782 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0998 0.6768 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8466 1.5677 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9647 0.4383 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3511 1.8889 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2101 0.7215 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3539 -1.7742 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6720 -0.8791 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5909 -0.9532 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0702 -2.6393 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8493 -3.4344 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8641 -3.9079 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5170 -4.6602 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2925 -1.8091 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3696 -4.1878 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7491 -3.6821 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6964 -2.0648 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -2.7195 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -4.3195 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -1.2885 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -0.9009 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 -0.3217 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9734 0.7087 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 2.0721 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 1.5550 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 2.3687 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 0.5345 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -0.0014 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 1.0901 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 1.9980 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 3.3588 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 2.5306 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 -0.3816 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 0.3763 -2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 0.2750 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 1.7103 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 4.1671 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 2.7061 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 2.3786 -3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 3.8444 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 3.3473 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 0.0627 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -0.6736 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 0.8271 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6979 -0.3290 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 2.7330 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2086 0.5519 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7096 1.3833 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9914 -0.5074 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 -0.4716 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1245 0.2684 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 3.5046 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3100 2.2171 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1921 3.8288 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0610 3.3656 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 2.8224 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 1.6081 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1802 0.9099 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9436 2.8114 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0085 2.9722 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8300 4.9032 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2448 4.1317 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4838 4.4345 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2254 2.7926 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8493 0.3518 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0650 2.8614 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8128 0.0854 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9742 0.6922 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 1.5993 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7342 2.4029 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8796 4.7217 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5709 4.6117 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2579 4.1465 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8382 3.4566 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3192 2.5733 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9852 1.4240 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3133 1.3609 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0262 0.8902 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5676 2.6523 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3557 0.0544 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0260 0.2408 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8427 -1.1942 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8115 -1.2914 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6665 -1.9796 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0844 -6.0668 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4547 -7.5668 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2942 -7.3577 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1356 -6.3850 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0013 -6.6405 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4022 -5.6000 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1032 -7.0097 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7435 -2.5861 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6122 -3.5585 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6401 -2.9189 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2264 -2.4660 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3385 -1.3585 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2590 -0.9958 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 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
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 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
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
16 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
84 86 1 0 0 0 0
86 87 1 0 0 0 0
86 13 1 0 0 0 0
80 73 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
2 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 0 0 0 0
5 98 1 0 0 0 0
6 99 1 0 0 0 0
6100 1 0 0 0 0
7101 1 0 0 0 0
7102 1 0 0 0 0
8103 1 0 0 0 0
8104 1 0 0 0 0
9105 1 0 0 0 0
9106 1 0 0 0 0
10107 1 1 0 0 0
11108 1 0 0 0 0
12109 1 0 0 0 0
12110 1 0 0 0 0
14111 1 0 0 0 0
16112 1 1 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
18115 1 6 0 0 0
19116 1 0 0 0 0
20117 1 1 0 0 0
21118 1 0 0 0 0
22119 1 1 0 0 0
23120 1 0 0 0 0
24121 1 6 0 0 0
25122 1 0 0 0 0
26123 1 6 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
28126 1 0 0 0 0
29127 1 6 0 0 0
30128 1 0 0 0 0
31129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 1 0 0 0
33132 1 0 0 0 0
34133 1 0 0 0 0
34134 1 0 0 0 0
35135 1 6 0 0 0
36136 1 0 0 0 0
37137 1 6 0 0 0
38138 1 0 0 0 0
38139 1 0 0 0 0
38140 1 0 0 0 0
39141 1 1 0 0 0
40142 1 0 0 0 0
41143 1 1 0 0 0
42144 1 0 0 0 0
42145 1 0 0 0 0
42146 1 0 0 0 0
43147 1 6 0 0 0
44148 1 0 0 0 0
45149 1 0 0 0 0
45150 1 0 0 0 0
46151 1 1 0 0 0
47152 1 0 0 0 0
48153 1 1 0 0 0
49154 1 0 0 0 0
49155 1 0 0 0 0
49156 1 0 0 0 0
50157 1 1 0 0 0
51158 1 0 0 0 0
52159 1 1 0 0 0
53160 1 0 0 0 0
53161 1 0 0 0 0
53162 1 0 0 0 0
54163 1 6 0 0 0
55164 1 0 0 0 0
56165 1 6 0 0 0
57166 1 0 0 0 0
57167 1 0 0 0 0
57168 1 0 0 0 0
58169 1 6 0 0 0
59170 1 0 0 0 0
60171 1 1 0 0 0
61172 1 0 0 0 0
62173 1 0 0 0 0
62174 1 0 0 0 0
63175 1 1 0 0 0
64176 1 0 0 0 0
64177 1 0 0 0 0
64178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
66181 1 1 0 0 0
67182 1 0 0 0 0
67183 1 0 0 0 0
67184 1 0 0 0 0
68185 1 0 0 0 0
70186 1 0 0 0 0
70187 1 0 0 0 0
70188 1 0 0 0 0
72189 1 0 0 0 0
76190 1 6 0 0 0
77191 1 0 0 0 0
77192 1 0 0 0 0
77193 1 0 0 0 0
79194 1 0 0 0 0
79195 1 0 0 0 0
79196 1 0 0 0 0
82197 1 6 0 0 0
83198 1 0 0 0 0
84199 1 1 0 0 0
85200 1 0 0 0 0
86201 1 1 0 0 0
87202 1 0 0 0 0
M END
3D MOL for NP0023412 (Aflastatin A)
RDKit 3D
202203 0 0 0 0 0 0 0 0999 V2000
-18.5605 -2.9333 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.7204 -2.0046 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3248 -0.6364 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0725 -0.8435 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6942 0.3983 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3737 0.9596 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9929 2.1889 1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8620 3.0175 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5031 2.4284 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3538 1.4495 -0.0764 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6420 2.2125 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9569 0.9495 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2653 0.2452 0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1463 1.1290 1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0290 -0.1252 0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6780 -1.4426 0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4498 -1.4868 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8475 -2.8101 -0.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7540 -3.6805 -1.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2081 -3.5174 0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5787 -4.6870 -0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0651 -2.7587 0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6427 -3.6358 1.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8675 -2.6528 -0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0632 -1.7979 -1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6058 -2.4723 0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5243 -3.4801 1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -1.1531 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1685 0.0012 0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3259 0.3067 -0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 1.2882 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 1.3397 1.6357 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3168 0.4785 2.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 1.0413 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 2.0345 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0917 3.3435 0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 1.8039 -1.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1045 0.4605 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 2.2271 -0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1496 3.6104 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 2.1276 -1.4548 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5459 2.9199 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 0.7819 -1.5050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5244 0.2903 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 0.7340 -2.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 1.6565 -2.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3720 1.4317 -3.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 1.4305 -1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0549 0.1354 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1897 2.6581 -0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9814 2.9562 -1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8661 2.6887 0.5486 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8777 2.6002 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1578 1.9802 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4812 2.1469 2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2888 2.7549 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4031 4.1478 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6187 2.0874 0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6387 0.8894 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3279 1.9598 1.2924 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7366 0.8972 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7926 1.7204 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6943 2.6955 0.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5837 4.1147 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1444 2.5749 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9808 1.3713 -1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2591 1.6150 -2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2890 0.1039 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6804 -1.0367 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9234 -0.8892 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7799 -2.1530 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5289 -1.9484 -1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9228 -3.3609 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9494 -4.4696 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7319 -4.3739 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7042 -5.7571 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8477 -6.8194 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8229 -5.3619 0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5985 -6.1986 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0772 -3.9470 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1491 -3.4225 0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7138 -2.4006 -0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4608 -3.6495 0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1161 -2.0482 0.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8505 -1.6617 -0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9974 -0.9470 1.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2053 -0.6597 1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4403 -3.6141 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6359 -2.3553 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7230 -3.5296 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9103 -1.8145 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6486 -2.3157 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4645 -0.2673 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2209 -0.0030 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9911 -1.2621 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3030 -1.6374 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4965 0.1280 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4931 1.1552 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4871 1.0582 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6824 0.0809 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8606 1.9115 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9206 2.8668 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0917 3.4391 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8244 3.9924 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2607 2.0412 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7720 3.2782 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0998 0.6768 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8466 1.5677 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9647 0.4383 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3511 1.8889 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2101 0.7215 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3539 -1.7742 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6720 -0.8791 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5909 -0.9532 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0702 -2.6393 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8493 -3.4344 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8641 -3.9079 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5170 -4.6602 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2925 -1.8091 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3696 -4.1878 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7491 -3.6821 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6964 -2.0648 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -2.7195 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -4.3195 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -1.2885 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -0.9009 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 -0.3217 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9734 0.7087 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 2.0721 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 1.5550 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 2.3687 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 0.5345 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -0.0014 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 1.0901 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 1.9980 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 3.3588 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 2.5306 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 -0.3816 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 0.3763 -2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 0.2750 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 1.7103 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 4.1671 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 2.7061 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 2.3786 -3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 3.8444 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 3.3473 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 0.0627 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -0.6736 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 0.8271 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6979 -0.3290 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 2.7330 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2086 0.5519 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7096 1.3833 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9914 -0.5074 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 -0.4716 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1245 0.2684 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 3.5046 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3100 2.2171 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1921 3.8288 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0610 3.3656 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 2.8224 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 1.6081 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1802 0.9099 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9436 2.8114 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0085 2.9722 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8300 4.9032 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2448 4.1317 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4838 4.4345 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2254 2.7926 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8493 0.3518 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0650 2.8614 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8128 0.0854 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9742 0.6922 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 1.5993 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7342 2.4029 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8796 4.7217 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5709 4.6117 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2579 4.1465 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8382 3.4566 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3192 2.5733 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9852 1.4240 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3133 1.3609 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0262 0.8902 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5676 2.6523 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3557 0.0544 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0260 0.2408 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8427 -1.1942 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8115 -1.2914 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6665 -1.9796 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0844 -6.0668 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4547 -7.5668 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2942 -7.3577 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1356 -6.3850 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0013 -6.6405 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4022 -5.6000 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1032 -7.0097 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7435 -2.5861 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6122 -3.5585 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6401 -2.9189 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2264 -2.4660 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3385 -1.3585 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2590 -0.9958 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 2 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 2 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 1 0
80 81 2 0
16 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
86 13 1 0
80 73 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
2 92 1 0
3 93 1 0
3 94 1 0
4 95 1 0
4 96 1 0
5 97 1 0
5 98 1 0
6 99 1 0
6100 1 0
7101 1 0
7102 1 0
8103 1 0
8104 1 0
9105 1 0
9106 1 0
10107 1 1
11108 1 0
12109 1 0
12110 1 0
14111 1 0
16112 1 1
17113 1 0
17114 1 0
18115 1 6
19116 1 0
20117 1 1
21118 1 0
22119 1 1
23120 1 0
24121 1 6
25122 1 0
26123 1 6
27124 1 0
28125 1 0
28126 1 0
29127 1 6
30128 1 0
31129 1 0
31130 1 0
32131 1 1
33132 1 0
34133 1 0
34134 1 0
35135 1 6
36136 1 0
37137 1 6
38138 1 0
38139 1 0
38140 1 0
39141 1 1
40142 1 0
41143 1 1
42144 1 0
42145 1 0
42146 1 0
43147 1 6
44148 1 0
45149 1 0
45150 1 0
46151 1 1
47152 1 0
48153 1 1
49154 1 0
49155 1 0
49156 1 0
50157 1 1
51158 1 0
52159 1 1
53160 1 0
53161 1 0
53162 1 0
54163 1 6
55164 1 0
56165 1 6
57166 1 0
57167 1 0
57168 1 0
58169 1 6
59170 1 0
60171 1 1
61172 1 0
62173 1 0
62174 1 0
63175 1 1
64176 1 0
64177 1 0
64178 1 0
65179 1 0
65180 1 0
66181 1 1
67182 1 0
67183 1 0
67184 1 0
68185 1 0
70186 1 0
70187 1 0
70188 1 0
72189 1 0
76190 1 6
77191 1 0
77192 1 0
77193 1 0
79194 1 0
79195 1 0
79196 1 0
82197 1 6
83198 1 0
84199 1 1
85200 1 0
86201 1 1
87202 1 0
M END
3D SDF for NP0023412 (Aflastatin A)
Mrv1652307042108183D
202203 0 0 0 0 999 V2000
-18.5605 -2.9333 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.7204 -2.0046 -1.3880 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.3248 -0.6364 -0.7937 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.0725 -0.8435 0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.6942 0.3983 1.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.3737 0.9596 0.7698 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.9929 2.1889 1.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.8620 3.0175 1.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.5031 2.4284 1.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3538 1.4495 -0.0764 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6420 2.2125 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9569 0.9495 -0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2653 0.2452 0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1463 1.1290 1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0290 -0.1252 0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6780 -1.4426 0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4498 -1.4868 -0.5918 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8475 -2.8101 -0.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7540 -3.6805 -1.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2081 -3.5174 0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5787 -4.6870 -0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0651 -2.7587 0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6427 -3.6358 1.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8675 -2.6528 -0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0632 -1.7979 -1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6058 -2.4723 0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5243 -3.4801 1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -1.1531 1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1685 0.0012 0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3259 0.3067 -0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 1.2882 0.9785 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3962 1.3397 1.6357 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3168 0.4785 2.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 1.0413 0.7292 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1921 2.0345 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0917 3.3435 0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 1.8039 -1.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1045 0.4605 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 2.2271 -0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1496 3.6104 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 2.1276 -1.4548 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5459 2.9199 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 0.7819 -1.5050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5244 0.2903 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 0.7340 -2.4593 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4462 1.6565 -2.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3720 1.4317 -3.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 1.4305 -1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0549 0.1354 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1897 2.6581 -0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9814 2.9562 -1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8661 2.6887 0.5486 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8777 2.6002 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1578 1.9802 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4812 2.1469 2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2888 2.7549 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4031 4.1478 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6187 2.0874 0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6387 0.8894 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3279 1.9598 1.2924 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7366 0.8972 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7926 1.7204 1.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6943 2.6955 0.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5837 4.1147 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1444 2.5749 -0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9808 1.3713 -1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2591 1.6150 -2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2890 0.1039 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6804 -1.0367 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9234 -0.8892 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7799 -2.1530 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5289 -1.9484 -1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9228 -3.3609 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9494 -4.4696 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7319 -4.3739 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7042 -5.7571 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8477 -6.8194 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8229 -5.3619 0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5985 -6.1986 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0772 -3.9470 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1491 -3.4225 0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7138 -2.4006 -0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4608 -3.6495 0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1161 -2.0482 0.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8505 -1.6617 -0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9974 -0.9470 1.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2053 -0.6597 1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4403 -3.6141 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6359 -2.3553 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7230 -3.5296 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9103 -1.8145 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6486 -2.3157 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4645 -0.2673 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2209 -0.0030 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9911 -1.2621 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3030 -1.6374 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4965 0.1280 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4931 1.1552 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4871 1.0582 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6824 0.0809 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8606 1.9115 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9206 2.8668 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0917 3.4391 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8244 3.9924 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2607 2.0412 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7720 3.2782 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0998 0.6768 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8466 1.5677 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9647 0.4383 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3511 1.8889 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2101 0.7215 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3539 -1.7742 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6720 -0.8791 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5909 -0.9532 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0702 -2.6393 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8493 -3.4344 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8641 -3.9079 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5170 -4.6602 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2925 -1.8091 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3696 -4.1878 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7491 -3.6821 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6964 -2.0648 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -2.7195 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -4.3195 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -1.2885 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -0.9009 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 -0.3217 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9734 0.7087 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 2.0721 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 1.5550 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 2.3687 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 0.5345 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -0.0014 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 1.0901 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 1.9980 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 3.3588 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 2.5306 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 -0.3816 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 0.3763 -2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 0.2750 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 1.7103 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 4.1671 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 2.7061 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 2.3786 -3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 3.8444 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 3.3473 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 0.0627 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -0.6736 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 0.8271 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6979 -0.3290 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 2.7330 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2086 0.5519 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7096 1.3833 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9914 -0.5074 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 -0.4716 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1245 0.2684 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 3.5046 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3100 2.2171 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1921 3.8288 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0610 3.3656 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 2.8224 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 1.6081 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1802 0.9099 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9436 2.8114 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0085 2.9722 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8300 4.9032 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2448 4.1317 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4838 4.4345 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2254 2.7926 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8493 0.3518 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0650 2.8614 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8128 0.0854 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9742 0.6922 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 1.5993 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7342 2.4029 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8796 4.7217 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5709 4.6117 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2579 4.1465 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8382 3.4566 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3192 2.5733 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9852 1.4240 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3133 1.3609 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0262 0.8902 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5676 2.6523 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3557 0.0544 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0260 0.2408 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8427 -1.1942 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8115 -1.2914 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6665 -1.9796 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0844 -6.0668 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4547 -7.5668 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2942 -7.3577 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1356 -6.3850 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0013 -6.6405 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4022 -5.6000 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1032 -7.0097 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7435 -2.5861 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6122 -3.5585 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6401 -2.9189 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2264 -2.4660 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3385 -1.3585 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2590 -0.9958 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 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
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 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
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
16 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
84 86 1 0 0 0 0
86 87 1 0 0 0 0
86 13 1 0 0 0 0
80 73 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
2 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 0 0 0 0
5 98 1 0 0 0 0
6 99 1 0 0 0 0
6100 1 0 0 0 0
7101 1 0 0 0 0
7102 1 0 0 0 0
8103 1 0 0 0 0
8104 1 0 0 0 0
9105 1 0 0 0 0
9106 1 0 0 0 0
10107 1 1 0 0 0
11108 1 0 0 0 0
12109 1 0 0 0 0
12110 1 0 0 0 0
14111 1 0 0 0 0
16112 1 1 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
18115 1 6 0 0 0
19116 1 0 0 0 0
20117 1 1 0 0 0
21118 1 0 0 0 0
22119 1 1 0 0 0
23120 1 0 0 0 0
24121 1 6 0 0 0
25122 1 0 0 0 0
26123 1 6 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
28126 1 0 0 0 0
29127 1 6 0 0 0
30128 1 0 0 0 0
31129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 1 0 0 0
33132 1 0 0 0 0
34133 1 0 0 0 0
34134 1 0 0 0 0
35135 1 6 0 0 0
36136 1 0 0 0 0
37137 1 6 0 0 0
38138 1 0 0 0 0
38139 1 0 0 0 0
38140 1 0 0 0 0
39141 1 1 0 0 0
40142 1 0 0 0 0
41143 1 1 0 0 0
42144 1 0 0 0 0
42145 1 0 0 0 0
42146 1 0 0 0 0
43147 1 6 0 0 0
44148 1 0 0 0 0
45149 1 0 0 0 0
45150 1 0 0 0 0
46151 1 1 0 0 0
47152 1 0 0 0 0
48153 1 1 0 0 0
49154 1 0 0 0 0
49155 1 0 0 0 0
49156 1 0 0 0 0
50157 1 1 0 0 0
51158 1 0 0 0 0
52159 1 1 0 0 0
53160 1 0 0 0 0
53161 1 0 0 0 0
53162 1 0 0 0 0
54163 1 6 0 0 0
55164 1 0 0 0 0
56165 1 6 0 0 0
57166 1 0 0 0 0
57167 1 0 0 0 0
57168 1 0 0 0 0
58169 1 6 0 0 0
59170 1 0 0 0 0
60171 1 1 0 0 0
61172 1 0 0 0 0
62173 1 0 0 0 0
62174 1 0 0 0 0
63175 1 1 0 0 0
64176 1 0 0 0 0
64177 1 0 0 0 0
64178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
66181 1 1 0 0 0
67182 1 0 0 0 0
67183 1 0 0 0 0
67184 1 0 0 0 0
68185 1 0 0 0 0
70186 1 0 0 0 0
70187 1 0 0 0 0
70188 1 0 0 0 0
72189 1 0 0 0 0
76190 1 6 0 0 0
77191 1 0 0 0 0
77192 1 0 0 0 0
77193 1 0 0 0 0
79194 1 0 0 0 0
79195 1 0 0 0 0
79196 1 0 0 0 0
82197 1 6 0 0 0
83198 1 0 0 0 0
84199 1 1 0 0 0
85200 1 0 0 0 0
86201 1 1 0 0 0
87202 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023412
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C(\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H])=C1\C(=O)N(C([H])([H])[H])[C@]([H])(C1=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-77,79-84,86H,12-20,22-28H2,1-11H3/b31-21+,49-48+/t29-,30+,32-,33+,34+,35+,36+,37-,38+,39+,40-,41+,42+,43-,44-,45+,46-,47+,50-,51-,52-,53-,55-,56+,57+,58-,59-,60-,62-/m0/s1
> <INCHI_KEY>
VAQYWUJSXJULKR-CFVWPHSWSA-N
> <FORMULA>
C62H115NO24
> <MOLECULAR_WEIGHT>
1258.585
> <EXACT_MASS>
1257.780903587
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
202
> <JCHEM_AVERAGE_POLARIZABILITY>
138.22826740314622
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E,5S)-3-[(2E,4S,8S,9S,10R,11S,12R,13S,14R,15S,17R,18R,19S,20S,21R,23R,25S,27R,28S,29S,30R,31S)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxyundecyl]oxan-2-yl]dotriacont-2-en-1-ylidene]-1,5-dimethylpyrrolidine-2,4-dione
> <ALOGPS_LOGP>
0.25
> <JCHEM_LOGP>
-2.5547649639999968
> <ALOGPS_LOGS>
-3.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.923002717315047
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.511383539861409
> <JCHEM_PKA_STRONGEST_BASIC>
-3.609298390237867
> <JCHEM_POLAR_SURFACE_AREA>
471.4400000000001
> <JCHEM_REFRACTIVITY>
321.6083000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E,5S)-3-[(2E,4S,8S,9S,10R,11S,12R,13S,14R,15S,17R,18R,19S,20S,21R,23R,25S,27R,28S,29S,30R,31S)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxyundecyl]oxan-2-yl]dotriacont-2-en-1-ylidene]-1,5-dimethylpyrrolidine-2,4-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023412 (Aflastatin A)
RDKit 3D
202203 0 0 0 0 0 0 0 0999 V2000
-18.5605 -2.9333 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.7204 -2.0046 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3248 -0.6364 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0725 -0.8435 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6942 0.3983 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3737 0.9596 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9929 2.1889 1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8620 3.0175 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5031 2.4284 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3538 1.4495 -0.0764 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6420 2.2125 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9569 0.9495 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2653 0.2452 0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1463 1.1290 1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0290 -0.1252 0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6780 -1.4426 0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4498 -1.4868 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8475 -2.8101 -0.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7540 -3.6805 -1.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2081 -3.5174 0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5787 -4.6870 -0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0651 -2.7587 0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6427 -3.6358 1.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8675 -2.6528 -0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0632 -1.7979 -1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6058 -2.4723 0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5243 -3.4801 1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -1.1531 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1685 0.0012 0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3259 0.3067 -0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 1.2882 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 1.3397 1.6357 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3168 0.4785 2.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 1.0413 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 2.0345 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0917 3.3435 0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 1.8039 -1.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1045 0.4605 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 2.2271 -0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1496 3.6104 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 2.1276 -1.4548 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5459 2.9199 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 0.7819 -1.5050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5244 0.2903 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 0.7340 -2.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 1.6565 -2.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3720 1.4317 -3.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 1.4305 -1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0549 0.1354 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1897 2.6581 -0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9814 2.9562 -1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8661 2.6887 0.5486 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8777 2.6002 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1578 1.9802 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4812 2.1469 2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2888 2.7549 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4031 4.1478 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6187 2.0874 0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6387 0.8894 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3279 1.9598 1.2924 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7366 0.8972 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7926 1.7204 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6943 2.6955 0.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5837 4.1147 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1444 2.5749 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9808 1.3713 -1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2591 1.6150 -2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2890 0.1039 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6804 -1.0367 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9234 -0.8892 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7799 -2.1530 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5289 -1.9484 -1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9228 -3.3609 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9494 -4.4696 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7319 -4.3739 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7042 -5.7571 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8477 -6.8194 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8229 -5.3619 0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5985 -6.1986 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0772 -3.9470 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1491 -3.4225 0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7138 -2.4006 -0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4608 -3.6495 0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1161 -2.0482 0.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8505 -1.6617 -0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9974 -0.9470 1.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2053 -0.6597 1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4403 -3.6141 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6359 -2.3553 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7230 -3.5296 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9103 -1.8145 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6486 -2.3157 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4645 -0.2673 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2209 -0.0030 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9911 -1.2621 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3030 -1.6374 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4965 0.1280 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4931 1.1552 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4871 1.0582 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6824 0.0809 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8606 1.9115 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9206 2.8668 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0917 3.4391 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8244 3.9924 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2607 2.0412 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7720 3.2782 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0998 0.6768 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8466 1.5677 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9647 0.4383 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3511 1.8889 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2101 0.7215 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3539 -1.7742 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6720 -0.8791 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5909 -0.9532 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0702 -2.6393 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8493 -3.4344 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8641 -3.9079 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5170 -4.6602 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2925 -1.8091 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3696 -4.1878 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7491 -3.6821 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6964 -2.0648 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -2.7195 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -4.3195 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -1.2885 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -0.9009 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 -0.3217 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9734 0.7087 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 2.0721 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 1.5550 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 2.3687 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 0.5345 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -0.0014 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 1.0901 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 1.9980 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 3.3588 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 2.5306 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 -0.3816 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 0.3763 -2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 0.2750 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 1.7103 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 4.1671 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 2.7061 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 2.3786 -3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 3.8444 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 3.3473 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 0.0627 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -0.6736 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 0.8271 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6979 -0.3290 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 2.7330 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2086 0.5519 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7096 1.3833 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9914 -0.5074 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 -0.4716 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1245 0.2684 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 3.5046 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3100 2.2171 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1921 3.8288 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0610 3.3656 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 2.8224 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 1.6081 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1802 0.9099 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9436 2.8114 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0085 2.9722 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8300 4.9032 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2448 4.1317 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4838 4.4345 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2254 2.7926 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8493 0.3518 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0650 2.8614 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8128 0.0854 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9742 0.6922 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 1.5993 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7342 2.4029 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8796 4.7217 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5709 4.6117 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2579 4.1465 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8382 3.4566 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3192 2.5733 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9852 1.4240 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3133 1.3609 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0262 0.8902 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5676 2.6523 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3557 0.0544 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0260 0.2408 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8427 -1.1942 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8115 -1.2914 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6665 -1.9796 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0844 -6.0668 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4547 -7.5668 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2942 -7.3577 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1356 -6.3850 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0013 -6.6405 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4022 -5.6000 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1032 -7.0097 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7435 -2.5861 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6122 -3.5585 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6401 -2.9189 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2264 -2.4660 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3385 -1.3585 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2590 -0.9958 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 2 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 2 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 1 0
80 81 2 0
16 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
86 13 1 0
80 73 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
2 92 1 0
3 93 1 0
3 94 1 0
4 95 1 0
4 96 1 0
5 97 1 0
5 98 1 0
6 99 1 0
6100 1 0
7101 1 0
7102 1 0
8103 1 0
8104 1 0
9105 1 0
9106 1 0
10107 1 1
11108 1 0
12109 1 0
12110 1 0
14111 1 0
16112 1 1
17113 1 0
17114 1 0
18115 1 6
19116 1 0
20117 1 1
21118 1 0
22119 1 1
23120 1 0
24121 1 6
25122 1 0
26123 1 6
27124 1 0
28125 1 0
28126 1 0
29127 1 6
30128 1 0
31129 1 0
31130 1 0
32131 1 1
33132 1 0
34133 1 0
34134 1 0
35135 1 6
36136 1 0
37137 1 6
38138 1 0
38139 1 0
38140 1 0
39141 1 1
40142 1 0
41143 1 1
42144 1 0
42145 1 0
42146 1 0
43147 1 6
44148 1 0
45149 1 0
45150 1 0
46151 1 1
47152 1 0
48153 1 1
49154 1 0
49155 1 0
49156 1 0
50157 1 1
51158 1 0
52159 1 1
53160 1 0
53161 1 0
53162 1 0
54163 1 6
55164 1 0
56165 1 6
57166 1 0
57167 1 0
57168 1 0
58169 1 6
59170 1 0
60171 1 1
61172 1 0
62173 1 0
62174 1 0
63175 1 1
64176 1 0
64177 1 0
64178 1 0
65179 1 0
65180 1 0
66181 1 1
67182 1 0
67183 1 0
67184 1 0
68185 1 0
70186 1 0
70187 1 0
70188 1 0
72189 1 0
76190 1 6
77191 1 0
77192 1 0
77193 1 0
79194 1 0
79195 1 0
79196 1 0
82197 1 6
83198 1 0
84199 1 1
85200 1 0
86201 1 1
87202 1 0
M END
PDB for NP0023412 (Aflastatin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -18.561 -2.933 -1.155 0.00 0.00 C+0 HETATM 2 C UNK 0 -19.720 -2.005 -1.388 0.00 0.00 C+0 HETATM 3 C UNK 0 -19.325 -0.636 -0.794 0.00 0.00 C+0 HETATM 4 C UNK 0 -19.073 -0.844 0.657 0.00 0.00 C+0 HETATM 5 C UNK 0 -18.694 0.398 1.371 0.00 0.00 C+0 HETATM 6 C UNK 0 -17.374 0.960 0.770 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.993 2.189 1.500 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.862 3.018 1.101 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.503 2.428 1.015 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.354 1.450 -0.076 0.00 0.00 C+0 HETATM 11 O UNK 0 -14.642 2.212 -1.268 0.00 0.00 O+0 HETATM 12 C UNK 0 -12.957 0.950 -0.340 0.00 0.00 C+0 HETATM 13 C UNK 0 -12.265 0.245 0.761 0.00 0.00 C+0 HETATM 14 O UNK 0 -12.146 1.129 1.834 0.00 0.00 O+0 HETATM 15 O UNK 0 -11.029 -0.125 0.384 0.00 0.00 O+0 HETATM 16 C UNK 0 -10.678 -1.443 0.269 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.450 -1.487 -0.592 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.848 -2.810 -0.865 0.00 0.00 C+0 HETATM 19 O UNK 0 -9.754 -3.680 -1.519 0.00 0.00 O+0 HETATM 20 C UNK 0 -8.208 -3.517 0.255 0.00 0.00 C+0 HETATM 21 O UNK 0 -7.579 -4.687 -0.257 0.00 0.00 O+0 HETATM 22 C UNK 0 -7.065 -2.759 0.901 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.643 -3.636 1.947 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.867 -2.653 -0.042 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.063 -1.798 -1.092 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.606 -2.472 0.705 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.524 -3.480 1.713 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.305 -1.153 1.279 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.168 0.001 0.380 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.326 0.307 -0.347 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.712 1.288 0.979 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.396 1.340 1.636 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.317 0.479 2.725 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.208 1.041 0.729 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.192 2.034 -0.373 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.092 3.344 0.155 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.017 1.804 -1.343 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.105 0.461 -1.948 0.00 0.00 C+0 HETATM 39 C UNK 0 1.246 2.227 -0.700 0.00 0.00 C+0 HETATM 40 O UNK 0 1.150 3.610 -0.347 0.00 0.00 O+0 HETATM 41 C UNK 0 2.515 2.128 -1.455 0.00 0.00 C+0 HETATM 42 C UNK 0 2.546 2.920 -2.723 0.00 0.00 C+0 HETATM 43 C UNK 0 3.185 0.782 -1.505 0.00 0.00 C+0 HETATM 44 O UNK 0 3.524 0.290 -0.249 0.00 0.00 O+0 HETATM 45 C UNK 0 4.342 0.734 -2.459 0.00 0.00 C+0 HETATM 46 C UNK 0 5.446 1.657 -2.216 0.00 0.00 C+0 HETATM 47 O UNK 0 6.372 1.432 -3.300 0.00 0.00 O+0 HETATM 48 C UNK 0 6.335 1.431 -1.018 0.00 0.00 C+0 HETATM 49 C UNK 0 7.055 0.135 -1.145 0.00 0.00 C+0 HETATM 50 C UNK 0 7.190 2.658 -0.783 0.00 0.00 C+0 HETATM 51 O UNK 0 7.981 2.956 -1.867 0.00 0.00 O+0 HETATM 52 C UNK 0 7.866 2.689 0.549 0.00 0.00 C+0 HETATM 53 C UNK 0 6.878 2.600 1.656 0.00 0.00 C+0 HETATM 54 C UNK 0 9.158 1.980 0.716 0.00 0.00 C+0 HETATM 55 O UNK 0 9.481 2.147 2.111 0.00 0.00 O+0 HETATM 56 C UNK 0 10.289 2.755 0.061 0.00 0.00 C+0 HETATM 57 C UNK 0 10.403 4.148 0.708 0.00 0.00 C+0 HETATM 58 C UNK 0 11.619 2.087 0.013 0.00 0.00 C+0 HETATM 59 O UNK 0 11.639 0.889 -0.683 0.00 0.00 O+0 HETATM 60 C UNK 0 12.328 1.960 1.292 0.00 0.00 C+0 HETATM 61 O UNK 0 11.737 0.897 2.024 0.00 0.00 O+0 HETATM 62 C UNK 0 13.793 1.720 1.318 0.00 0.00 C+0 HETATM 63 C UNK 0 14.694 2.696 0.710 0.00 0.00 C+0 HETATM 64 C UNK 0 14.584 4.115 1.240 0.00 0.00 C+0 HETATM 65 C UNK 0 15.144 2.575 -0.688 0.00 0.00 C+0 HETATM 66 C UNK 0 15.981 1.371 -1.055 0.00 0.00 C+0 HETATM 67 C UNK 0 16.259 1.615 -2.607 0.00 0.00 C+0 HETATM 68 C UNK 0 15.289 0.104 -1.057 0.00 0.00 C+0 HETATM 69 C UNK 0 15.680 -1.037 -0.422 0.00 0.00 C+0 HETATM 70 C UNK 0 16.923 -0.889 0.323 0.00 0.00 C+0 HETATM 71 C UNK 0 14.780 -2.153 -0.553 0.00 0.00 C+0 HETATM 72 O UNK 0 13.529 -1.948 -1.243 0.00 0.00 O+0 HETATM 73 C UNK 0 14.923 -3.361 -0.129 0.00 0.00 C+0 HETATM 74 C UNK 0 13.949 -4.470 -0.280 0.00 0.00 C+0 HETATM 75 O UNK 0 12.732 -4.374 -0.496 0.00 0.00 O+0 HETATM 76 C UNK 0 14.704 -5.757 -0.123 0.00 0.00 C+0 HETATM 77 C UNK 0 13.848 -6.819 0.497 0.00 0.00 C+0 HETATM 78 N UNK 0 15.823 -5.362 0.688 0.00 0.00 N+0 HETATM 79 C UNK 0 16.599 -6.199 1.579 0.00 0.00 C+0 HETATM 80 C UNK 0 16.077 -3.947 0.469 0.00 0.00 C+0 HETATM 81 O UNK 0 17.149 -3.422 0.776 0.00 0.00 O+0 HETATM 82 C UNK 0 -11.714 -2.401 -0.199 0.00 0.00 C+0 HETATM 83 O UNK 0 -11.461 -3.650 0.390 0.00 0.00 O+0 HETATM 84 C UNK 0 -13.116 -2.048 0.282 0.00 0.00 C+0 HETATM 85 O UNK 0 -13.851 -1.662 -0.836 0.00 0.00 O+0 HETATM 86 C UNK 0 -12.997 -0.947 1.320 0.00 0.00 C+0 HETATM 87 O UNK 0 -14.205 -0.660 1.925 0.00 0.00 O+0 HETATM 88 H UNK 0 -18.440 -3.614 -2.045 0.00 0.00 H+0 HETATM 89 H UNK 0 -17.636 -2.355 -1.011 0.00 0.00 H+0 HETATM 90 H UNK 0 -18.723 -3.530 -0.226 0.00 0.00 H+0 HETATM 91 H UNK 0 -19.910 -1.815 -2.463 0.00 0.00 H+0 HETATM 92 H UNK 0 -20.649 -2.316 -0.853 0.00 0.00 H+0 HETATM 93 H UNK 0 -18.465 -0.267 -1.348 0.00 0.00 H+0 HETATM 94 H UNK 0 -20.221 -0.003 -0.955 0.00 0.00 H+0 HETATM 95 H UNK 0 -19.991 -1.262 1.155 0.00 0.00 H+0 HETATM 96 H UNK 0 -18.303 -1.637 0.815 0.00 0.00 H+0 HETATM 97 H UNK 0 -18.497 0.128 2.440 0.00 0.00 H+0 HETATM 98 H UNK 0 -19.493 1.155 1.285 0.00 0.00 H+0 HETATM 99 H UNK 0 -17.487 1.058 -0.305 0.00 0.00 H+0 HETATM 100 H UNK 0 -16.682 0.081 1.031 0.00 0.00 H+0 HETATM 101 H UNK 0 -16.861 1.912 2.609 0.00 0.00 H+0 HETATM 102 H UNK 0 -17.921 2.867 1.461 0.00 0.00 H+0 HETATM 103 H UNK 0 -16.092 3.439 0.052 0.00 0.00 H+0 HETATM 104 H UNK 0 -15.824 3.992 1.707 0.00 0.00 H+0 HETATM 105 H UNK 0 -14.261 2.041 2.034 0.00 0.00 H+0 HETATM 106 H UNK 0 -13.772 3.278 0.871 0.00 0.00 H+0 HETATM 107 H UNK 0 -15.100 0.677 -0.124 0.00 0.00 H+0 HETATM 108 H UNK 0 -14.847 1.568 -2.009 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.965 0.438 -1.323 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.351 1.889 -0.536 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.210 0.722 2.714 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.354 -1.774 1.298 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.672 -0.879 -0.052 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.591 -0.953 -1.558 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.070 -2.639 -1.669 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.849 -3.434 -2.482 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.864 -3.908 1.048 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.517 -4.660 -1.234 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.293 -1.809 1.333 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.370 -4.188 2.277 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.749 -3.682 -0.550 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.696 -2.065 -1.955 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.770 -2.720 -0.036 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.319 -4.319 1.218 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.417 -1.289 1.964 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.127 -0.901 2.045 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.440 -0.322 -0.457 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.973 0.709 0.289 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.845 2.072 0.199 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.478 1.555 1.755 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.260 2.369 2.044 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.426 0.535 3.149 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.357 -0.001 0.378 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.315 1.090 1.389 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.160 1.998 -0.900 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.735 3.359 1.063 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.216 2.531 -2.177 0.00 0.00 H+0 HETATM 138 H UNK 0 0.171 -0.382 -1.288 0.00 0.00 H+0 HETATM 139 H UNK 0 0.330 0.376 -2.967 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.209 0.275 -2.136 0.00 0.00 H+0 HETATM 141 H UNK 0 1.361 1.710 0.270 0.00 0.00 H+0 HETATM 142 H UNK 0 0.904 4.167 -1.101 0.00 0.00 H+0 HETATM 143 H UNK 0 3.244 2.706 -0.773 0.00 0.00 H+0 HETATM 144 H UNK 0 2.733 2.379 -3.644 0.00 0.00 H+0 HETATM 145 H UNK 0 3.170 3.844 -2.681 0.00 0.00 H+0 HETATM 146 H UNK 0 1.502 3.347 -2.847 0.00 0.00 H+0 HETATM 147 H UNK 0 2.436 0.063 -1.897 0.00 0.00 H+0 HETATM 148 H UNK 0 3.318 -0.674 -0.152 0.00 0.00 H+0 HETATM 149 H UNK 0 3.965 0.827 -3.494 0.00 0.00 H+0 HETATM 150 H UNK 0 4.698 -0.329 -2.403 0.00 0.00 H+0 HETATM 151 H UNK 0 5.239 2.733 -2.290 0.00 0.00 H+0 HETATM 152 H UNK 0 6.209 0.552 -3.661 0.00 0.00 H+0 HETATM 153 H UNK 0 5.710 1.383 -0.075 0.00 0.00 H+0 HETATM 154 H UNK 0 6.991 -0.507 -0.240 0.00 0.00 H+0 HETATM 155 H UNK 0 6.611 -0.472 -1.958 0.00 0.00 H+0 HETATM 156 H UNK 0 8.124 0.268 -1.463 0.00 0.00 H+0 HETATM 157 H UNK 0 6.432 3.505 -0.743 0.00 0.00 H+0 HETATM 158 H UNK 0 8.310 2.217 -2.397 0.00 0.00 H+0 HETATM 159 H UNK 0 8.192 3.829 0.609 0.00 0.00 H+0 HETATM 160 H UNK 0 7.061 3.366 2.437 0.00 0.00 H+0 HETATM 161 H UNK 0 5.848 2.822 1.291 0.00 0.00 H+0 HETATM 162 H UNK 0 6.915 1.608 2.196 0.00 0.00 H+0 HETATM 163 H UNK 0 9.180 0.910 0.563 0.00 0.00 H+0 HETATM 164 H UNK 0 8.944 2.811 2.541 0.00 0.00 H+0 HETATM 165 H UNK 0 10.008 2.972 -0.976 0.00 0.00 H+0 HETATM 166 H UNK 0 9.830 4.903 0.151 0.00 0.00 H+0 HETATM 167 H UNK 0 10.245 4.132 1.783 0.00 0.00 H+0 HETATM 168 H UNK 0 11.484 4.434 0.530 0.00 0.00 H+0 HETATM 169 H UNK 0 12.225 2.793 -0.674 0.00 0.00 H+0 HETATM 170 H UNK 0 10.849 0.352 -0.470 0.00 0.00 H+0 HETATM 171 H UNK 0 12.065 2.861 1.970 0.00 0.00 H+0 HETATM 172 H UNK 0 11.813 0.085 1.446 0.00 0.00 H+0 HETATM 173 H UNK 0 13.974 0.692 0.924 0.00 0.00 H+0 HETATM 174 H UNK 0 14.047 1.599 2.427 0.00 0.00 H+0 HETATM 175 H UNK 0 15.734 2.403 1.286 0.00 0.00 H+0 HETATM 176 H UNK 0 13.880 4.722 0.637 0.00 0.00 H+0 HETATM 177 H UNK 0 15.571 4.612 1.168 0.00 0.00 H+0 HETATM 178 H UNK 0 14.258 4.146 2.285 0.00 0.00 H+0 HETATM 179 H UNK 0 15.838 3.457 -0.962 0.00 0.00 H+0 HETATM 180 H UNK 0 14.319 2.573 -1.465 0.00 0.00 H+0 HETATM 181 H UNK 0 16.985 1.424 -0.618 0.00 0.00 H+0 HETATM 182 H UNK 0 15.313 1.361 -3.105 0.00 0.00 H+0 HETATM 183 H UNK 0 17.026 0.890 -2.921 0.00 0.00 H+0 HETATM 184 H UNK 0 16.568 2.652 -2.749 0.00 0.00 H+0 HETATM 185 H UNK 0 14.356 0.054 -1.636 0.00 0.00 H+0 HETATM 186 H UNK 0 17.026 0.241 0.586 0.00 0.00 H+0 HETATM 187 H UNK 0 17.843 -1.194 -0.169 0.00 0.00 H+0 HETATM 188 H UNK 0 16.811 -1.291 1.368 0.00 0.00 H+0 HETATM 189 H UNK 0 12.666 -1.980 -0.730 0.00 0.00 H+0 HETATM 190 H UNK 0 15.084 -6.067 -1.126 0.00 0.00 H+0 HETATM 191 H UNK 0 14.455 -7.567 1.063 0.00 0.00 H+0 HETATM 192 H UNK 0 13.294 -7.358 -0.317 0.00 0.00 H+0 HETATM 193 H UNK 0 13.136 -6.385 1.224 0.00 0.00 H+0 HETATM 194 H UNK 0 16.001 -6.641 2.403 0.00 0.00 H+0 HETATM 195 H UNK 0 17.402 -5.600 2.058 0.00 0.00 H+0 HETATM 196 H UNK 0 17.103 -7.010 1.009 0.00 0.00 H+0 HETATM 197 H UNK 0 -11.743 -2.586 -1.290 0.00 0.00 H+0 HETATM 198 H UNK 0 -11.612 -3.559 1.377 0.00 0.00 H+0 HETATM 199 H UNK 0 -13.640 -2.919 0.716 0.00 0.00 H+0 HETATM 200 H UNK 0 -14.226 -2.466 -1.250 0.00 0.00 H+0 HETATM 201 H UNK 0 -12.338 -1.359 2.116 0.00 0.00 H+0 HETATM 202 H UNK 0 -14.259 -0.996 2.844 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 92 CONECT 3 2 4 93 94 CONECT 4 3 5 95 96 CONECT 5 4 6 97 98 CONECT 6 5 7 99 100 CONECT 7 6 8 101 102 CONECT 8 7 9 103 104 CONECT 9 8 10 105 106 CONECT 10 9 11 12 107 CONECT 11 10 108 CONECT 12 10 13 109 110 CONECT 13 12 14 15 86 CONECT 14 13 111 CONECT 15 13 16 CONECT 16 15 17 82 112 CONECT 17 16 18 113 114 CONECT 18 17 19 20 115 CONECT 19 18 116 CONECT 20 18 21 22 117 CONECT 21 20 118 CONECT 22 20 23 24 119 CONECT 23 22 120 CONECT 24 22 25 26 121 CONECT 25 24 122 CONECT 26 24 27 28 123 CONECT 27 26 124 CONECT 28 26 29 125 126 CONECT 29 28 30 31 127 CONECT 30 29 128 CONECT 31 29 32 129 130 CONECT 32 31 33 34 131 CONECT 33 32 132 CONECT 34 32 35 133 134 CONECT 35 34 36 37 135 CONECT 36 35 136 CONECT 37 35 38 39 137 CONECT 38 37 138 139 140 CONECT 39 37 40 41 141 CONECT 40 39 142 CONECT 41 39 42 43 143 CONECT 42 41 144 145 146 CONECT 43 41 44 45 147 CONECT 44 43 148 CONECT 45 43 46 149 150 CONECT 46 45 47 48 151 CONECT 47 46 152 CONECT 48 46 49 50 153 CONECT 49 48 154 155 156 CONECT 50 48 51 52 157 CONECT 51 50 158 CONECT 52 50 53 54 159 CONECT 53 52 160 161 162 CONECT 54 52 55 56 163 CONECT 55 54 164 CONECT 56 54 57 58 165 CONECT 57 56 166 167 168 CONECT 58 56 59 60 169 CONECT 59 58 170 CONECT 60 58 61 62 171 CONECT 61 60 172 CONECT 62 60 63 173 174 CONECT 63 62 64 65 175 CONECT 64 63 176 177 178 CONECT 65 63 66 179 180 CONECT 66 65 67 68 181 CONECT 67 66 182 183 184 CONECT 68 66 69 185 CONECT 69 68 70 71 CONECT 70 69 186 187 188 CONECT 71 69 72 73 CONECT 72 71 189 CONECT 73 71 74 80 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 78 190 CONECT 77 76 191 192 193 CONECT 78 76 79 80 CONECT 79 78 194 195 196 CONECT 80 78 81 73 CONECT 81 80 CONECT 82 16 83 84 197 CONECT 83 82 198 CONECT 84 82 85 86 199 CONECT 85 84 200 CONECT 86 84 87 13 201 CONECT 87 86 202 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 2 CONECT 93 3 CONECT 94 3 CONECT 95 4 CONECT 96 4 CONECT 97 5 CONECT 98 5 CONECT 99 6 CONECT 100 6 CONECT 101 7 CONECT 102 7 CONECT 103 8 CONECT 104 8 CONECT 105 9 CONECT 106 9 CONECT 107 10 CONECT 108 11 CONECT 109 12 CONECT 110 12 CONECT 111 14 CONECT 112 16 CONECT 113 17 CONECT 114 17 CONECT 115 18 CONECT 116 19 CONECT 117 20 CONECT 118 21 CONECT 119 22 CONECT 120 23 CONECT 121 24 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 28 CONECT 127 29 CONECT 128 30 CONECT 129 31 CONECT 130 31 CONECT 131 32 CONECT 132 33 CONECT 133 34 CONECT 134 34 CONECT 135 35 CONECT 136 36 CONECT 137 37 CONECT 138 38 CONECT 139 38 CONECT 140 38 CONECT 141 39 CONECT 142 40 CONECT 143 41 CONECT 144 42 CONECT 145 42 CONECT 146 42 CONECT 147 43 CONECT 148 44 CONECT 149 45 CONECT 150 45 CONECT 151 46 CONECT 152 47 CONECT 153 48 CONECT 154 49 CONECT 155 49 CONECT 156 49 CONECT 157 50 CONECT 158 51 CONECT 159 52 CONECT 160 53 CONECT 161 53 CONECT 162 53 CONECT 163 54 CONECT 164 55 CONECT 165 56 CONECT 166 57 CONECT 167 57 CONECT 168 57 CONECT 169 58 CONECT 170 59 CONECT 171 60 CONECT 172 61 CONECT 173 62 CONECT 174 62 CONECT 175 63 CONECT 176 64 CONECT 177 64 CONECT 178 64 CONECT 179 65 CONECT 180 65 CONECT 181 66 CONECT 182 67 CONECT 183 67 CONECT 184 67 CONECT 185 68 CONECT 186 70 CONECT 187 70 CONECT 188 70 CONECT 189 72 CONECT 190 76 CONECT 191 77 CONECT 192 77 CONECT 193 77 CONECT 194 79 CONECT 195 79 CONECT 196 79 CONECT 197 82 CONECT 198 83 CONECT 199 84 CONECT 200 85 CONECT 201 86 CONECT 202 87 MASTER 0 0 0 0 0 0 0 0 202 0 406 0 END SMILES for NP0023412 (Aflastatin A)[H]O\C(\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H])=C1\C(=O)N(C([H])([H])[H])[C@]([H])(C1=O)C([H])([H])[H] INCHI for NP0023412 (Aflastatin A)InChI=1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-77,79-84,86H,12-20,22-28H2,1-11H3/b31-21+,49-48+/t29-,30+,32-,33+,34+,35+,36+,37-,38+,39+,40-,41+,42+,43-,44-,45+,46-,47+,50-,51-,52-,53-,55-,56+,57+,58-,59-,60-,62-/m0/s1 3D Structure for NP0023412 (Aflastatin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H115NO24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1258.5850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1257.78090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3E,5S)-3-[(2E,4S,8S,9S,10R,11S,12R,13S,14R,15S,17R,18R,19S,20S,21R,23R,25S,27R,28S,29S,30R,31S)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxyundecyl]oxan-2-yl]dotriacont-2-en-1-ylidene]-1,5-dimethylpyrrolidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3E,5S)-3-[(2E,4S,8S,9S,10R,11S,12R,13S,14R,15S,17R,18R,19S,20S,21R,23R,25S,27R,28S,29S,30R,31S)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxyundecyl]oxan-2-yl]dotriacont-2-en-1-ylidene]-1,5-dimethylpyrrolidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(O)C[C@]1(O)O[C@H](CC(O)C(O)C(O)C(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)C(C)C(O)C(C)C(O)C(C)C(O)C(O)CC(C)CC(C)\C=C(/C)\C(\O)=C2\C(=O)C(C)N(C)C2=O)[C@@H](O)[C@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-77,79-84,86H,12-20,22-28H2,1-11H3/b31-21+,49-48+/t29?,30?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47-,50?,51?,52?,53?,55?,56?,57-,58?,59+,60+,62+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VAQYWUJSXJULKR-CFVWPHSWSA-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 | NPA014374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10291473 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 54690336 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
