Showing NP-Card for Enterocin EJ97 (NP0023886)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:54:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023886 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Enterocin EJ97 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Enterocin EJ97 is found in Enterococcus faecalis. It was first documented in 1998 (PMID: 9871020). Based on a literature review very few articles have been published on Enterocin EJ97 (PMID: 34230527) (PMID: 33679682) (PMID: 28515717) (PMID: 20385607) (PMID: 19375810) (PMID: 17901993). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023886 (Enterocin EJ97)
Mrv1652307042108213D
272275 0 0 0 0 999 V2000
3.3434 5.3563 -6.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 4.7798 -4.8365 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5310 4.2384 -4.8636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3108 3.1959 -5.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 4.0935 -3.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0851 5.4341 -2.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 5.7894 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 4.8261 -1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 7.1530 -1.2642 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9352 7.7983 -0.4540 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5661 7.3662 0.9094 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8370 8.4335 1.5087 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 10.1573 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 7.2552 -0.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 6.3757 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 5.5248 0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 6.3719 1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9116 5.2527 2.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0215 4.9897 3.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 5.7305 3.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 3.7443 3.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2023 4.1119 5.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4544 4.6327 4.5840 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4895 5.0024 5.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0049 3.8683 6.3832 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9842 3.2742 7.1895 N 0 0 2 0 0 0 0 0 0 0 0 0
2.9689 3.3847 4.5822 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 2.2383 4.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 1.5051 3.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 1.8907 4.8865 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3970 1.1012 6.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 1.1292 4.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 1.5429 4.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 2.6561 4.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 0.9947 3.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3495 0.0548 2.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6758 -0.4137 1.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3848 -1.3760 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5697 -1.0852 2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 2.1650 3.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 3.1613 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 2.9042 2.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 4.4006 1.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0187 4.6860 0.5567 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.3513 4.6433 1.1378 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4717 4.5111 2.1480 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1465 5.6064 3.5245 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2953 5.4728 4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 3.3770 -3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 3.9989 -2.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 2.1015 -3.6407 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 1.0436 -3.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8210 1.2969 -3.8959 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5027 2.1435 -2.8932 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0137 2.2433 -3.0793 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4241 2.8910 -4.3622 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9184 2.9007 -4.2888 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9413 -0.0135 -4.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 0.5230 -5.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 -1.3697 -4.5107 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -2.2683 -5.5853 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6612 -3.1534 -5.8742 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7791 -2.1840 -6.2486 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0918 -2.7676 -6.5869 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0254 -1.5493 -6.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4383 -0.8194 -7.9594 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8104 -2.9519 -5.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 -2.6199 -4.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 -3.9563 -6.2709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -4.7323 -6.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4871 -4.1454 -7.2471 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8151 -2.7649 -6.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -1.6604 -7.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -0.3462 -7.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 -0.1115 -6.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -1.2186 -5.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7457 -2.4732 -5.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -5.2464 -5.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -4.7238 -3.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 -6.1511 -4.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 -6.7712 -5.6914 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3763 -8.0352 -4.9812 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3826 -7.6522 -3.5349 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2803 -6.6642 -3.4259 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6001 -5.6906 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 -6.3083 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 -4.3300 -2.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -3.3879 -1.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3716 -4.1510 -0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6112 -3.1729 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -2.4152 1.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -2.8048 1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -3.0344 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 -4.0779 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 -1.7907 -0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -0.4577 -0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3685 0.2506 -1.7101 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0991 -0.5260 -1.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4258 -1.5096 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6743 -2.7671 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -3.3869 -1.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 -3.3978 0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -4.6389 0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7620 -5.0762 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0213 -4.5233 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 -5.0702 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4512 -4.6630 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 -3.6343 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9262 -3.2737 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -3.0680 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 -3.5128 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 -5.1481 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 -5.0388 2.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -5.6975 2.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -6.0832 4.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1500 -5.0694 4.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2813 -4.5310 4.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 -4.6209 6.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 -3.6386 6.9628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7162 -2.2470 6.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -2.2071 5.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 -3.6444 8.4086 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4875 -3.4625 9.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6095 -4.4532 8.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -2.0510 9.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 -7.4293 4.2692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7626 -7.4867 4.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 -7.8685 5.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 5.7575 -6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 4.5059 -6.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 6.0623 -6.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 5.5734 -4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6417 3.9733 -4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 5.1816 -5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 3.0394 -5.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 2.2709 -5.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 3.6029 -6.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 3.5677 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 6.2175 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 7.8570 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 7.8824 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 8.9228 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 7.6321 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 6.3250 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 10.8632 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 10.4260 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 10.3567 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 7.9089 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 7.3353 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 6.4452 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 4.5300 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 2.9320 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 4.8977 5.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 3.1835 5.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 5.5691 3.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 3.8520 3.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 5.7627 6.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3271 5.5733 5.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4058 3.0975 5.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8689 4.2078 7.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3965 4.0625 7.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4259 2.7563 7.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 4.0042 5.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 2.8556 5.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 0.5550 6.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 1.8122 6.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 0.3635 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 0.2815 3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 0.6263 4.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 0.5668 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 -0.8466 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.5028 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 -0.9088 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -1.7745 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 -2.2817 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6311 -0.7514 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6297 -2.2008 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -0.8683 3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 2.1330 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 5.2898 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 4.4092 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 3.8533 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 5.7181 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 4.0518 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3724 4.9746 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7777 3.5136 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 4.9121 5.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1976 4.8337 4.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6400 6.4573 5.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 1.7308 -4.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 0.5229 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 1.7448 -4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 0.2745 -3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 1.8490 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 3.2386 -3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 1.2503 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 2.8735 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 2.4459 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 3.9940 -4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2916 1.9175 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2425 3.3863 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 -1.8121 -3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3527 -1.6037 -6.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 -3.8533 -6.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 -3.6961 -4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 -1.6436 -7.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 -1.4364 -5.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 -3.3267 -7.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5465 -3.3814 -5.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 -0.9031 -5.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 -1.9074 -7.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8426 -1.4559 -8.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -0.0207 -7.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -4.1553 -7.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 -5.7316 -6.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -4.1854 -8.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -4.8372 -7.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 -1.8258 -8.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 0.5146 -7.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 0.8867 -5.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 -1.0002 -4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2408 -3.3445 -5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 -7.0705 -6.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7457 -6.1079 -5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6166 -8.8061 -5.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3779 -8.3358 -5.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 -8.5112 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 -7.1708 -3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 -7.2351 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -3.7912 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 -2.6049 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 -4.8287 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 -4.6805 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -1.4161 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -2.9444 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 0.1248 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 -0.3996 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 1.3190 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 0.2666 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 -1.0356 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 0.1800 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -1.0823 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 -2.8115 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 -5.3460 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -5.2229 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -6.2404 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 -5.8756 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3263 -5.1386 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 -4.1246 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0048 -2.4166 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5240 -3.0293 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 -2.2882 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 -3.0317 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 -5.7694 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -6.1417 4.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 -5.0829 6.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -3.7262 6.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -1.3515 6.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -2.8075 8.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -4.5629 8.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 -3.6576 10.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 -5.4883 8.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -4.2160 9.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 -4.3907 7.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -2.1637 8.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 -1.6103 10.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -1.4126 8.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 -8.1855 3.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -7.2477 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2306 -6.7569 4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1223 -8.5015 4.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -7.4834 6.1853 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
21 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
5 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
52 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 67 1 0 0 0 0
67 68 2 0 0 0 0
67 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 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
70 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 2 0 0 0 0
88 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
110111 2 0 0 0 0
103112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
119122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
115126 1 0 0 0 0
126127 1 0 0 0 0
126128 1 0 0 0 0
77 72 1 0 0 0 0
84 80 1 0 0 0 0
99 95 1 0 0 0 0
111105 1 0 0 0 0
1129 1 0 0 0 0
1130 1 0 0 0 0
1131 1 0 0 0 0
2132 1 0 0 0 0
2133 1 0 0 0 0
3134 1 6 0 0 0
4135 1 0 0 0 0
4136 1 0 0 0 0
4137 1 0 0 0 0
5138 1 1 0 0 0
6139 1 0 0 0 0
9140 1 6 0 0 0
10141 1 0 0 0 0
10142 1 0 0 0 0
11143 1 0 0 0 0
11144 1 0 0 0 0
13145 1 0 0 0 0
13146 1 0 0 0 0
13147 1 0 0 0 0
14148 1 0 0 0 0
17149 1 0 0 0 0
17150 1 0 0 0 0
18151 1 0 0 0 0
21152 1 6 0 0 0
22153 1 0 0 0 0
22154 1 0 0 0 0
23155 1 0 0 0 0
23156 1 0 0 0 0
24157 1 0 0 0 0
24158 1 0 0 0 0
25159 1 0 0 0 0
25160 1 0 0 0 0
26161 1 0 0 0 0
26162 1 0 0 0 0
27163 1 0 0 0 0
30164 1 1 0 0 0
31165 1 0 0 0 0
31166 1 0 0 0 0
31167 1 0 0 0 0
32168 1 0 0 0 0
35169 1 1 0 0 0
36170 1 0 0 0 0
36171 1 0 0 0 0
37172 1 6 0 0 0
38173 1 0 0 0 0
38174 1 0 0 0 0
38175 1 0 0 0 0
39176 1 0 0 0 0
39177 1 0 0 0 0
39178 1 0 0 0 0
40179 1 0 0 0 0
43180 1 1 0 0 0
44181 1 0 0 0 0
44182 1 0 0 0 0
45183 1 0 0 0 0
45184 1 0 0 0 0
46185 1 0 0 0 0
46186 1 0 0 0 0
48187 1 0 0 0 0
48188 1 0 0 0 0
48189 1 0 0 0 0
51190 1 0 0 0 0
52191 1 1 0 0 0
53192 1 0 0 0 0
53193 1 0 0 0 0
54194 1 0 0 0 0
54195 1 0 0 0 0
55196 1 0 0 0 0
55197 1 0 0 0 0
56198 1 0 0 0 0
56199 1 0 0 0 0
57200 1 0 0 0 0
57201 1 0 0 0 0
60202 1 0 0 0 0
61203 1 6 0 0 0
62204 1 0 0 0 0
62205 1 0 0 0 0
63206 1 0 0 0 0
63207 1 0 0 0 0
64208 1 0 0 0 0
64209 1 0 0 0 0
65210 1 0 0 0 0
65211 1 0 0 0 0
66212 1 0 0 0 0
66213 1 0 0 0 0
69214 1 0 0 0 0
70215 1 6 0 0 0
71216 1 0 0 0 0
71217 1 0 0 0 0
73218 1 0 0 0 0
74219 1 0 0 0 0
75220 1 0 0 0 0
76221 1 0 0 0 0
77222 1 0 0 0 0
81223 1 0 0 0 0
81224 1 0 0 0 0
82225 1 0 0 0 0
82226 1 0 0 0 0
83227 1 0 0 0 0
83228 1 0 0 0 0
84229 1 1 0 0 0
87230 1 0 0 0 0
88231 1 6 0 0 0
89232 1 0 0 0 0
89233 1 0 0 0 0
91234 1 0 0 0 0
91235 1 0 0 0 0
96236 1 0 0 0 0
96237 1 0 0 0 0
97238 1 0 0 0 0
97239 1 0 0 0 0
98240 1 0 0 0 0
98241 1 0 0 0 0
99242 1 1 0 0 0
102243 1 0 0 0 0
103244 1 6 0 0 0
104245 1 0 0 0 0
104246 1 0 0 0 0
106247 1 0 0 0 0
107248 1 0 0 0 0
109249 1 0 0 0 0
109250 1 0 0 0 0
109251 1 0 0 0 0
110252 1 0 0 0 0
111253 1 0 0 0 0
114254 1 0 0 0 0
115255 1 6 0 0 0
118256 1 0 0 0 0
119257 1 1 0 0 0
120258 1 0 0 0 0
122259 1 0 0 0 0
122260 1 0 0 0 0
123261 1 1 0 0 0
124262 1 0 0 0 0
124263 1 0 0 0 0
124264 1 0 0 0 0
125265 1 0 0 0 0
125266 1 0 0 0 0
125267 1 0 0 0 0
126268 1 6 0 0 0
127269 1 0 0 0 0
127270 1 0 0 0 0
127271 1 0 0 0 0
128272 1 0 0 0 0
M END
3D MOL for NP0023886 (Enterocin EJ97)
RDKit 3D
272275 0 0 0 0 0 0 0 0999 V2000
3.3434 5.3563 -6.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 4.7798 -4.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 4.2384 -4.8636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3108 3.1959 -5.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 4.0935 -3.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0851 5.4341 -2.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 5.7894 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 4.8261 -1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 7.1530 -1.2642 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9352 7.7983 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 7.3662 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 8.4335 1.5087 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 10.1573 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 7.2552 -0.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 6.3757 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 5.5248 0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 6.3719 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 5.2527 2.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0215 4.9897 3.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 5.7305 3.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 3.7443 3.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2023 4.1119 5.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4544 4.6327 4.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4895 5.0024 5.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0049 3.8683 6.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9842 3.2742 7.1895 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 3.3847 4.5822 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 2.2383 4.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 1.5051 3.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 1.8907 4.8865 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3970 1.1012 6.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 1.1292 4.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 1.5429 4.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 2.6561 4.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 0.9947 3.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3495 0.0548 2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6758 -0.4137 1.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3848 -1.3760 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5697 -1.0852 2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 2.1650 3.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 3.1613 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 2.9042 2.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 4.4006 1.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0187 4.6860 0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 4.6433 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4717 4.5111 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1465 5.6064 3.5245 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2953 5.4728 4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 3.3770 -3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 3.9989 -2.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 2.1015 -3.6407 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 1.0436 -3.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8210 1.2969 -3.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 2.1435 -2.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 2.2433 -3.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 2.8910 -4.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9184 2.9007 -4.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 -0.0135 -4.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 0.5230 -5.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 -1.3697 -4.5107 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -2.2683 -5.5853 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6612 -3.1534 -5.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 -2.1840 -6.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0918 -2.7676 -6.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0254 -1.5493 -6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -0.8194 -7.9594 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 -2.9519 -5.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 -2.6199 -4.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 -3.9563 -6.2709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -4.7323 -6.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4871 -4.1454 -7.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 -2.7649 -6.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -1.6604 -7.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -0.3462 -7.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 -0.1115 -6.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -1.2186 -5.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7457 -2.4732 -5.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -5.2464 -5.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -4.7238 -3.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 -6.1511 -4.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 -6.7712 -5.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3763 -8.0352 -4.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3826 -7.6522 -3.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 -6.6642 -3.4259 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6001 -5.6906 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 -6.3083 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 -4.3300 -2.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -3.3879 -1.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3716 -4.1510 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6112 -3.1729 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -2.4152 1.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -2.8048 1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -3.0344 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 -4.0779 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 -1.7907 -0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -0.4577 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 0.2506 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 -0.5260 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -1.5096 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6743 -2.7671 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -3.3869 -1.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 -3.3978 0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -4.6389 0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7620 -5.0762 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -4.5233 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 -5.0702 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4512 -4.6630 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 -3.6343 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9262 -3.2737 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -3.0680 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 -3.5128 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 -5.1481 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 -5.0388 2.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -5.6975 2.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -6.0832 4.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1500 -5.0694 4.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2813 -4.5310 4.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 -4.6209 6.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 -3.6386 6.9628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7162 -2.2470 6.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -2.2071 5.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 -3.6444 8.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -3.4625 9.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6095 -4.4532 8.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -2.0510 9.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 -7.4293 4.2692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7626 -7.4867 4.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 -7.8685 5.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 5.7575 -6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 4.5059 -6.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 6.0623 -6.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 5.5734 -4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6417 3.9733 -4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 5.1816 -5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 3.0394 -5.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 2.2709 -5.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 3.6029 -6.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 3.5677 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 6.2175 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 7.8570 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 7.8824 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 8.9228 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 7.6321 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 6.3250 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 10.8632 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 10.4260 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 10.3567 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 7.9089 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 7.3353 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 6.4452 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 4.5300 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 2.9320 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 4.8977 5.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 3.1835 5.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 5.5691 3.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 3.8520 3.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 5.7627 6.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3271 5.5733 5.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4058 3.0975 5.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8689 4.2078 7.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3965 4.0625 7.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4259 2.7563 7.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 4.0042 5.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 2.8556 5.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 0.5550 6.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 1.8122 6.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 0.3635 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 0.2815 3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 0.6263 4.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 0.5668 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 -0.8466 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.5028 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 -0.9088 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -1.7745 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 -2.2817 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6311 -0.7514 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6297 -2.2008 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -0.8683 3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 2.1330 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 5.2898 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 4.4092 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 3.8533 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 5.7181 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 4.0518 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3724 4.9746 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7777 3.5136 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 4.9121 5.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1976 4.8337 4.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6400 6.4573 5.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 1.7308 -4.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 0.5229 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 1.7448 -4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 0.2745 -3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 1.8490 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 3.2386 -3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 1.2503 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 2.8735 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 2.4459 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 3.9940 -4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2916 1.9175 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2425 3.3863 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 -1.8121 -3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3527 -1.6037 -6.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 -3.8533 -6.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 -3.6961 -4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 -1.6436 -7.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 -1.4364 -5.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 -3.3267 -7.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5465 -3.3814 -5.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 -0.9031 -5.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 -1.9074 -7.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8426 -1.4559 -8.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -0.0207 -7.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -4.1553 -7.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 -5.7316 -6.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -4.1854 -8.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -4.8372 -7.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 -1.8258 -8.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 0.5146 -7.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 0.8867 -5.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 -1.0002 -4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2408 -3.3445 -5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 -7.0705 -6.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7457 -6.1079 -5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6166 -8.8061 -5.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3779 -8.3358 -5.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 -8.5112 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 -7.1708 -3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 -7.2351 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -3.7912 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 -2.6049 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 -4.8287 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 -4.6805 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -1.4161 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -2.9444 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 0.1248 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 -0.3996 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 1.3190 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 0.2666 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 -1.0356 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 0.1800 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -1.0823 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 -2.8115 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 -5.3460 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -5.2229 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -6.2404 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 -5.8756 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3263 -5.1386 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 -4.1246 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0048 -2.4166 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5240 -3.0293 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 -2.2882 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 -3.0317 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 -5.7694 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -6.1417 4.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 -5.0829 6.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -3.7262 6.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -1.3515 6.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -2.8075 8.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -4.5629 8.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 -3.6576 10.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 -5.4883 8.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -4.2160 9.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 -4.3907 7.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -2.1637 8.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 -1.6103 10.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -1.4126 8.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 -8.1855 3.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -7.2477 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2306 -6.7569 4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1223 -8.5015 4.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -7.4834 6.1853 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
21 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
35 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
5 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
52 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
61 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
70 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
88 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 2 0
100102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 2 0
106107 1 0
107108 2 0
108109 1 0
108110 1 0
110111 2 0
103112 1 0
112113 2 0
112114 1 0
114115 1 0
115116 1 0
116117 2 0
116118 1 0
118119 1 0
119120 1 0
120121 2 0
119122 1 0
122123 1 0
123124 1 0
123125 1 0
115126 1 0
126127 1 0
126128 1 0
77 72 1 0
84 80 1 0
99 95 1 0
111105 1 0
1129 1 0
1130 1 0
1131 1 0
2132 1 0
2133 1 0
3134 1 6
4135 1 0
4136 1 0
4137 1 0
5138 1 1
6139 1 0
9140 1 6
10141 1 0
10142 1 0
11143 1 0
11144 1 0
13145 1 0
13146 1 0
13147 1 0
14148 1 0
17149 1 0
17150 1 0
18151 1 0
21152 1 6
22153 1 0
22154 1 0
23155 1 0
23156 1 0
24157 1 0
24158 1 0
25159 1 0
25160 1 0
26161 1 0
26162 1 0
27163 1 0
30164 1 1
31165 1 0
31166 1 0
31167 1 0
32168 1 0
35169 1 1
36170 1 0
36171 1 0
37172 1 6
38173 1 0
38174 1 0
38175 1 0
39176 1 0
39177 1 0
39178 1 0
40179 1 0
43180 1 1
44181 1 0
44182 1 0
45183 1 0
45184 1 0
46185 1 0
46186 1 0
48187 1 0
48188 1 0
48189 1 0
51190 1 0
52191 1 1
53192 1 0
53193 1 0
54194 1 0
54195 1 0
55196 1 0
55197 1 0
56198 1 0
56199 1 0
57200 1 0
57201 1 0
60202 1 0
61203 1 6
62204 1 0
62205 1 0
63206 1 0
63207 1 0
64208 1 0
64209 1 0
65210 1 0
65211 1 0
66212 1 0
66213 1 0
69214 1 0
70215 1 6
71216 1 0
71217 1 0
73218 1 0
74219 1 0
75220 1 0
76221 1 0
77222 1 0
81223 1 0
81224 1 0
82225 1 0
82226 1 0
83227 1 0
83228 1 0
84229 1 1
87230 1 0
88231 1 6
89232 1 0
89233 1 0
91234 1 0
91235 1 0
96236 1 0
96237 1 0
97238 1 0
97239 1 0
98240 1 0
98241 1 0
99242 1 1
102243 1 0
103244 1 6
104245 1 0
104246 1 0
106247 1 0
107248 1 0
109249 1 0
109250 1 0
109251 1 0
110252 1 0
111253 1 0
114254 1 0
115255 1 6
118256 1 0
119257 1 1
120258 1 0
122259 1 0
122260 1 0
123261 1 1
124262 1 0
124263 1 0
124264 1 0
125265 1 0
125266 1 0
125267 1 0
126268 1 6
127269 1 0
127270 1 0
127271 1 0
128272 1 0
M END
3D SDF for NP0023886 (Enterocin EJ97)
Mrv1652307042108213D
272275 0 0 0 0 999 V2000
3.3434 5.3563 -6.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 4.7798 -4.8365 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5310 4.2384 -4.8636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3108 3.1959 -5.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 4.0935 -3.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0851 5.4341 -2.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 5.7894 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 4.8261 -1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 7.1530 -1.2642 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9352 7.7983 -0.4540 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5661 7.3662 0.9094 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8370 8.4335 1.5087 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 10.1573 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 7.2552 -0.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 6.3757 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 5.5248 0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 6.3719 1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9116 5.2527 2.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0215 4.9897 3.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 5.7305 3.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 3.7443 3.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2023 4.1119 5.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4544 4.6327 4.5840 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4895 5.0024 5.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0049 3.8683 6.3832 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9842 3.2742 7.1895 N 0 0 2 0 0 0 0 0 0 0 0 0
2.9689 3.3847 4.5822 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 2.2383 4.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 1.5051 3.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 1.8907 4.8865 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3970 1.1012 6.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 1.1292 4.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 1.5429 4.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 2.6561 4.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 0.9947 3.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3495 0.0548 2.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6758 -0.4137 1.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3848 -1.3760 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5697 -1.0852 2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 2.1650 3.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 3.1613 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 2.9042 2.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 4.4006 1.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0187 4.6860 0.5567 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.3513 4.6433 1.1378 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4717 4.5111 2.1480 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1465 5.6064 3.5245 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2953 5.4728 4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 3.3770 -3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 3.9989 -2.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 2.1015 -3.6407 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 1.0436 -3.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8210 1.2969 -3.8959 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5027 2.1435 -2.8932 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0137 2.2433 -3.0793 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4241 2.8910 -4.3622 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9184 2.9007 -4.2888 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9413 -0.0135 -4.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 0.5230 -5.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 -1.3697 -4.5107 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -2.2683 -5.5853 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6612 -3.1534 -5.8742 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7791 -2.1840 -6.2486 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0918 -2.7676 -6.5869 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0254 -1.5493 -6.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4383 -0.8194 -7.9594 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8104 -2.9519 -5.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 -2.6199 -4.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 -3.9563 -6.2709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -4.7323 -6.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4871 -4.1454 -7.2471 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8151 -2.7649 -6.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -1.6604 -7.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -0.3462 -7.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 -0.1115 -6.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -1.2186 -5.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7457 -2.4732 -5.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -5.2464 -5.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -4.7238 -3.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 -6.1511 -4.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 -6.7712 -5.6914 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3763 -8.0352 -4.9812 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3826 -7.6522 -3.5349 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2803 -6.6642 -3.4259 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6001 -5.6906 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 -6.3083 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 -4.3300 -2.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -3.3879 -1.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3716 -4.1510 -0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6112 -3.1729 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -2.4152 1.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -2.8048 1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -3.0344 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 -4.0779 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 -1.7907 -0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -0.4577 -0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3685 0.2506 -1.7101 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0991 -0.5260 -1.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4258 -1.5096 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6743 -2.7671 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -3.3869 -1.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 -3.3978 0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -4.6389 0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7620 -5.0762 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0213 -4.5233 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 -5.0702 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4512 -4.6630 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 -3.6343 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9262 -3.2737 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -3.0680 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 -3.5128 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 -5.1481 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 -5.0388 2.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -5.6975 2.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -6.0832 4.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1500 -5.0694 4.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2813 -4.5310 4.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 -4.6209 6.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 -3.6386 6.9628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7162 -2.2470 6.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -2.2071 5.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 -3.6444 8.4086 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4875 -3.4625 9.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6095 -4.4532 8.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -2.0510 9.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 -7.4293 4.2692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7626 -7.4867 4.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 -7.8685 5.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 5.7575 -6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 4.5059 -6.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 6.0623 -6.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 5.5734 -4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6417 3.9733 -4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 5.1816 -5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 3.0394 -5.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 2.2709 -5.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 3.6029 -6.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 3.5677 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 6.2175 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 7.8570 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 7.8824 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 8.9228 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 7.6321 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 6.3250 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 10.8632 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 10.4260 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 10.3567 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 7.9089 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 7.3353 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 6.4452 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 4.5300 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 2.9320 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 4.8977 5.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 3.1835 5.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 5.5691 3.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 3.8520 3.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 5.7627 6.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3271 5.5733 5.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4058 3.0975 5.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8689 4.2078 7.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3965 4.0625 7.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4259 2.7563 7.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 4.0042 5.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 2.8556 5.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 0.5550 6.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 1.8122 6.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 0.3635 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 0.2815 3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 0.6263 4.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 0.5668 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 -0.8466 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.5028 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 -0.9088 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -1.7745 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 -2.2817 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6311 -0.7514 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6297 -2.2008 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -0.8683 3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 2.1330 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 5.2898 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 4.4092 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 3.8533 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 5.7181 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 4.0518 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3724 4.9746 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7777 3.5136 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 4.9121 5.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1976 4.8337 4.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6400 6.4573 5.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 1.7308 -4.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 0.5229 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 1.7448 -4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 0.2745 -3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 1.8490 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 3.2386 -3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 1.2503 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 2.8735 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 2.4459 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 3.9940 -4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2916 1.9175 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2425 3.3863 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 -1.8121 -3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3527 -1.6037 -6.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 -3.8533 -6.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 -3.6961 -4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 -1.6436 -7.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 -1.4364 -5.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 -3.3267 -7.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5465 -3.3814 -5.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 -0.9031 -5.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 -1.9074 -7.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8426 -1.4559 -8.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -0.0207 -7.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -4.1553 -7.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 -5.7316 -6.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -4.1854 -8.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -4.8372 -7.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 -1.8258 -8.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 0.5146 -7.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 0.8867 -5.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 -1.0002 -4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2408 -3.3445 -5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 -7.0705 -6.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7457 -6.1079 -5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6166 -8.8061 -5.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3779 -8.3358 -5.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 -8.5112 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 -7.1708 -3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 -7.2351 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -3.7912 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 -2.6049 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 -4.8287 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 -4.6805 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -1.4161 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -2.9444 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 0.1248 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 -0.3996 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 1.3190 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 0.2666 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 -1.0356 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 0.1800 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -1.0823 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 -2.8115 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 -5.3460 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -5.2229 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -6.2404 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 -5.8756 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3263 -5.1386 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 -4.1246 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0048 -2.4166 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5240 -3.0293 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 -2.2882 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 -3.0317 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 -5.7694 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -6.1417 4.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 -5.0829 6.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -3.7262 6.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -1.3515 6.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -2.8075 8.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -4.5629 8.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 -3.6576 10.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 -5.4883 8.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -4.2160 9.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 -4.3907 7.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -2.1637 8.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 -1.6103 10.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -1.4126 8.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 -8.1855 3.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -7.2477 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2306 -6.7569 4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1223 -8.5015 4.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -7.4834 6.1853 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
21 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
5 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
52 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 67 1 0 0 0 0
67 68 2 0 0 0 0
67 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 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
70 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 2 0 0 0 0
88 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
110111 2 0 0 0 0
103112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
119122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
115126 1 0 0 0 0
126127 1 0 0 0 0
126128 1 0 0 0 0
77 72 1 0 0 0 0
84 80 1 0 0 0 0
99 95 1 0 0 0 0
111105 1 0 0 0 0
1129 1 0 0 0 0
1130 1 0 0 0 0
1131 1 0 0 0 0
2132 1 0 0 0 0
2133 1 0 0 0 0
3134 1 6 0 0 0
4135 1 0 0 0 0
4136 1 0 0 0 0
4137 1 0 0 0 0
5138 1 1 0 0 0
6139 1 0 0 0 0
9140 1 6 0 0 0
10141 1 0 0 0 0
10142 1 0 0 0 0
11143 1 0 0 0 0
11144 1 0 0 0 0
13145 1 0 0 0 0
13146 1 0 0 0 0
13147 1 0 0 0 0
14148 1 0 0 0 0
17149 1 0 0 0 0
17150 1 0 0 0 0
18151 1 0 0 0 0
21152 1 6 0 0 0
22153 1 0 0 0 0
22154 1 0 0 0 0
23155 1 0 0 0 0
23156 1 0 0 0 0
24157 1 0 0 0 0
24158 1 0 0 0 0
25159 1 0 0 0 0
25160 1 0 0 0 0
26161 1 0 0 0 0
26162 1 0 0 0 0
27163 1 0 0 0 0
30164 1 1 0 0 0
31165 1 0 0 0 0
31166 1 0 0 0 0
31167 1 0 0 0 0
32168 1 0 0 0 0
35169 1 1 0 0 0
36170 1 0 0 0 0
36171 1 0 0 0 0
37172 1 6 0 0 0
38173 1 0 0 0 0
38174 1 0 0 0 0
38175 1 0 0 0 0
39176 1 0 0 0 0
39177 1 0 0 0 0
39178 1 0 0 0 0
40179 1 0 0 0 0
43180 1 1 0 0 0
44181 1 0 0 0 0
44182 1 0 0 0 0
45183 1 0 0 0 0
45184 1 0 0 0 0
46185 1 0 0 0 0
46186 1 0 0 0 0
48187 1 0 0 0 0
48188 1 0 0 0 0
48189 1 0 0 0 0
51190 1 0 0 0 0
52191 1 1 0 0 0
53192 1 0 0 0 0
53193 1 0 0 0 0
54194 1 0 0 0 0
54195 1 0 0 0 0
55196 1 0 0 0 0
55197 1 0 0 0 0
56198 1 0 0 0 0
56199 1 0 0 0 0
57200 1 0 0 0 0
57201 1 0 0 0 0
60202 1 0 0 0 0
61203 1 6 0 0 0
62204 1 0 0 0 0
62205 1 0 0 0 0
63206 1 0 0 0 0
63207 1 0 0 0 0
64208 1 0 0 0 0
64209 1 0 0 0 0
65210 1 0 0 0 0
65211 1 0 0 0 0
66212 1 0 0 0 0
66213 1 0 0 0 0
69214 1 0 0 0 0
70215 1 6 0 0 0
71216 1 0 0 0 0
71217 1 0 0 0 0
73218 1 0 0 0 0
74219 1 0 0 0 0
75220 1 0 0 0 0
76221 1 0 0 0 0
77222 1 0 0 0 0
81223 1 0 0 0 0
81224 1 0 0 0 0
82225 1 0 0 0 0
82226 1 0 0 0 0
83227 1 0 0 0 0
83228 1 0 0 0 0
84229 1 1 0 0 0
87230 1 0 0 0 0
88231 1 6 0 0 0
89232 1 0 0 0 0
89233 1 0 0 0 0
91234 1 0 0 0 0
91235 1 0 0 0 0
96236 1 0 0 0 0
96237 1 0 0 0 0
97238 1 0 0 0 0
97239 1 0 0 0 0
98240 1 0 0 0 0
98241 1 0 0 0 0
99242 1 1 0 0 0
102243 1 0 0 0 0
103244 1 6 0 0 0
104245 1 0 0 0 0
104246 1 0 0 0 0
106247 1 0 0 0 0
107248 1 0 0 0 0
109249 1 0 0 0 0
109250 1 0 0 0 0
109251 1 0 0 0 0
110252 1 0 0 0 0
111253 1 0 0 0 0
114254 1 0 0 0 0
115255 1 6 0 0 0
118256 1 0 0 0 0
119257 1 1 0 0 0
120258 1 0 0 0 0
122259 1 0 0 0 0
122260 1 0 0 0 0
123261 1 1 0 0 0
124262 1 0 0 0 0
124263 1 0 0 0 0
124264 1 0 0 0 0
125265 1 0 0 0 0
125266 1 0 0 0 0
125267 1 0 0 0 0
126268 1 6 0 0 0
127269 1 0 0 0 0
127270 1 0 0 0 0
127271 1 0 0 0 0
128272 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023886
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[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])SC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([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])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120)/t54-,55+,56+,59+,60+,61-,62-,63+,64-,65+,66-,67+,68-,69+,70+,73-,74-/m1/s1
> <INCHI_KEY>
GJEPXAJQTZPUNG-UHFFFAOYSA-N
> <FORMULA>
C88H144N20O18S2
> <MOLECULAR_WEIGHT>
1834.36
> <EXACT_MASS>
1833.040890225
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
272
> <JCHEM_AVERAGE_POLARIZABILITY>
197.7794017501498
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-6-amino-N-({[(1R)-1-{[(1R,2R)-1-{[(1S)-5-amino-1-{[(1R)-5-amino-1-{[(2S)-1-[(2S)-2-{[(2R)-3-carbamoyl-1-[(2S)-2-[(1-{[(1R,2S)-2-hydroxy-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}-2-(4-methylphenyl)ethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}methyl)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanamido]hexanamide
> <JCHEM_LOGP>
-2.6022673000241774
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
11.98680071957971
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.606885394415393
> <JCHEM_PKA_STRONGEST_BASIC>
10.648166988502247
> <JCHEM_POLAR_SURFACE_AREA>
603.3899999999999
> <JCHEM_REFRACTIVITY>
485.0743000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-amino-N-({[(1R)-1-{[(1R,2R)-1-{[(1S)-5-amino-1-{[(1R)-5-amino-1-{[(2S)-1-[(2S)-2-{[(2R)-3-carbamoyl-1-[(2S)-2-[(1-{[(1R,2S)-2-hydroxy-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}-2-(4-methylphenyl)ethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}methyl)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanamido]hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023886 (Enterocin EJ97)
RDKit 3D
272275 0 0 0 0 0 0 0 0999 V2000
3.3434 5.3563 -6.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 4.7798 -4.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 4.2384 -4.8636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3108 3.1959 -5.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 4.0935 -3.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0851 5.4341 -2.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 5.7894 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 4.8261 -1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 7.1530 -1.2642 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9352 7.7983 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 7.3662 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 8.4335 1.5087 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 10.1573 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 7.2552 -0.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 6.3757 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 5.5248 0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 6.3719 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 5.2527 2.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0215 4.9897 3.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 5.7305 3.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 3.7443 3.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2023 4.1119 5.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4544 4.6327 4.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4895 5.0024 5.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0049 3.8683 6.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9842 3.2742 7.1895 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 3.3847 4.5822 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 2.2383 4.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 1.5051 3.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 1.8907 4.8865 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3970 1.1012 6.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 1.1292 4.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 1.5429 4.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 2.6561 4.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 0.9947 3.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3495 0.0548 2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6758 -0.4137 1.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3848 -1.3760 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5697 -1.0852 2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 2.1650 3.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 3.1613 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 2.9042 2.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 4.4006 1.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0187 4.6860 0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 4.6433 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4717 4.5111 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1465 5.6064 3.5245 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2953 5.4728 4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 3.3770 -3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 3.9989 -2.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 2.1015 -3.6407 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 1.0436 -3.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8210 1.2969 -3.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 2.1435 -2.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 2.2433 -3.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 2.8910 -4.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9184 2.9007 -4.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 -0.0135 -4.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 0.5230 -5.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 -1.3697 -4.5107 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -2.2683 -5.5853 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6612 -3.1534 -5.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 -2.1840 -6.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0918 -2.7676 -6.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0254 -1.5493 -6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -0.8194 -7.9594 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 -2.9519 -5.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 -2.6199 -4.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 -3.9563 -6.2709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -4.7323 -6.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4871 -4.1454 -7.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 -2.7649 -6.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -1.6604 -7.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -0.3462 -7.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 -0.1115 -6.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -1.2186 -5.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7457 -2.4732 -5.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -5.2464 -5.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -4.7238 -3.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 -6.1511 -4.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 -6.7712 -5.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3763 -8.0352 -4.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3826 -7.6522 -3.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 -6.6642 -3.4259 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6001 -5.6906 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 -6.3083 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 -4.3300 -2.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -3.3879 -1.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3716 -4.1510 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6112 -3.1729 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -2.4152 1.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -2.8048 1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -3.0344 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 -4.0779 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 -1.7907 -0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -0.4577 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 0.2506 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 -0.5260 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -1.5096 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6743 -2.7671 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -3.3869 -1.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 -3.3978 0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -4.6389 0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7620 -5.0762 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -4.5233 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 -5.0702 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4512 -4.6630 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 -3.6343 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9262 -3.2737 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -3.0680 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 -3.5128 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 -5.1481 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 -5.0388 2.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -5.6975 2.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -6.0832 4.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1500 -5.0694 4.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2813 -4.5310 4.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 -4.6209 6.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 -3.6386 6.9628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7162 -2.2470 6.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -2.2071 5.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 -3.6444 8.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -3.4625 9.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6095 -4.4532 8.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -2.0510 9.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 -7.4293 4.2692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7626 -7.4867 4.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 -7.8685 5.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 5.7575 -6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 4.5059 -6.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 6.0623 -6.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 5.5734 -4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6417 3.9733 -4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 5.1816 -5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 3.0394 -5.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 2.2709 -5.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 3.6029 -6.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 3.5677 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 6.2175 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 7.8570 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 7.8824 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 8.9228 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 7.6321 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 6.3250 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 10.8632 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 10.4260 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 10.3567 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 7.9089 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 7.3353 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 6.4452 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 4.5300 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 2.9320 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 4.8977 5.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 3.1835 5.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 5.5691 3.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 3.8520 3.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 5.7627 6.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3271 5.5733 5.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4058 3.0975 5.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8689 4.2078 7.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3965 4.0625 7.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4259 2.7563 7.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 4.0042 5.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 2.8556 5.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 0.5550 6.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 1.8122 6.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 0.3635 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 0.2815 3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 0.6263 4.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 0.5668 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 -0.8466 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.5028 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 -0.9088 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -1.7745 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 -2.2817 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6311 -0.7514 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6297 -2.2008 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -0.8683 3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 2.1330 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 5.2898 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 4.4092 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 3.8533 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 5.7181 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 4.0518 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3724 4.9746 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7777 3.5136 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 4.9121 5.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1976 4.8337 4.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6400 6.4573 5.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 1.7308 -4.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 0.5229 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 1.7448 -4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 0.2745 -3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 1.8490 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 3.2386 -3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 1.2503 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 2.8735 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 2.4459 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 3.9940 -4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2916 1.9175 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2425 3.3863 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 -1.8121 -3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3527 -1.6037 -6.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 -3.8533 -6.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 -3.6961 -4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 -1.6436 -7.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 -1.4364 -5.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 -3.3267 -7.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5465 -3.3814 -5.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 -0.9031 -5.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 -1.9074 -7.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8426 -1.4559 -8.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -0.0207 -7.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -4.1553 -7.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 -5.7316 -6.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -4.1854 -8.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -4.8372 -7.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 -1.8258 -8.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 0.5146 -7.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 0.8867 -5.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 -1.0002 -4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2408 -3.3445 -5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 -7.0705 -6.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7457 -6.1079 -5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6166 -8.8061 -5.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3779 -8.3358 -5.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 -8.5112 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 -7.1708 -3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 -7.2351 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -3.7912 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 -2.6049 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 -4.8287 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 -4.6805 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -1.4161 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -2.9444 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 0.1248 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 -0.3996 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 1.3190 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 0.2666 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 -1.0356 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 0.1800 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -1.0823 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 -2.8115 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 -5.3460 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -5.2229 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -6.2404 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 -5.8756 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3263 -5.1386 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 -4.1246 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0048 -2.4166 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5240 -3.0293 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 -2.2882 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 -3.0317 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 -5.7694 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -6.1417 4.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 -5.0829 6.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -3.7262 6.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -1.3515 6.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -2.8075 8.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -4.5629 8.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 -3.6576 10.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 -5.4883 8.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -4.2160 9.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 -4.3907 7.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -2.1637 8.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 -1.6103 10.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -1.4126 8.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 -8.1855 3.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -7.2477 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2306 -6.7569 4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1223 -8.5015 4.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -7.4834 6.1853 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
21 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
35 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
5 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
52 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
61 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
70 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
88 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 2 0
100102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 2 0
106107 1 0
107108 2 0
108109 1 0
108110 1 0
110111 2 0
103112 1 0
112113 2 0
112114 1 0
114115 1 0
115116 1 0
116117 2 0
116118 1 0
118119 1 0
119120 1 0
120121 2 0
119122 1 0
122123 1 0
123124 1 0
123125 1 0
115126 1 0
126127 1 0
126128 1 0
77 72 1 0
84 80 1 0
99 95 1 0
111105 1 0
1129 1 0
1130 1 0
1131 1 0
2132 1 0
2133 1 0
3134 1 6
4135 1 0
4136 1 0
4137 1 0
5138 1 1
6139 1 0
9140 1 6
10141 1 0
10142 1 0
11143 1 0
11144 1 0
13145 1 0
13146 1 0
13147 1 0
14148 1 0
17149 1 0
17150 1 0
18151 1 0
21152 1 6
22153 1 0
22154 1 0
23155 1 0
23156 1 0
24157 1 0
24158 1 0
25159 1 0
25160 1 0
26161 1 0
26162 1 0
27163 1 0
30164 1 1
31165 1 0
31166 1 0
31167 1 0
32168 1 0
35169 1 1
36170 1 0
36171 1 0
37172 1 6
38173 1 0
38174 1 0
38175 1 0
39176 1 0
39177 1 0
39178 1 0
40179 1 0
43180 1 1
44181 1 0
44182 1 0
45183 1 0
45184 1 0
46185 1 0
46186 1 0
48187 1 0
48188 1 0
48189 1 0
51190 1 0
52191 1 1
53192 1 0
53193 1 0
54194 1 0
54195 1 0
55196 1 0
55197 1 0
56198 1 0
56199 1 0
57200 1 0
57201 1 0
60202 1 0
61203 1 6
62204 1 0
62205 1 0
63206 1 0
63207 1 0
64208 1 0
64209 1 0
65210 1 0
65211 1 0
66212 1 0
66213 1 0
69214 1 0
70215 1 6
71216 1 0
71217 1 0
73218 1 0
74219 1 0
75220 1 0
76221 1 0
77222 1 0
81223 1 0
81224 1 0
82225 1 0
82226 1 0
83227 1 0
83228 1 0
84229 1 1
87230 1 0
88231 1 6
89232 1 0
89233 1 0
91234 1 0
91235 1 0
96236 1 0
96237 1 0
97238 1 0
97239 1 0
98240 1 0
98241 1 0
99242 1 1
102243 1 0
103244 1 6
104245 1 0
104246 1 0
106247 1 0
107248 1 0
109249 1 0
109250 1 0
109251 1 0
110252 1 0
111253 1 0
114254 1 0
115255 1 6
118256 1 0
119257 1 1
120258 1 0
122259 1 0
122260 1 0
123261 1 1
124262 1 0
124263 1 0
124264 1 0
125265 1 0
125266 1 0
125267 1 0
126268 1 6
127269 1 0
127270 1 0
127271 1 0
128272 1 0
M END
PDB for NP0023886 (Enterocin EJ97)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 3.343 5.356 -6.159 0.00 0.00 C+0 HETATM 2 C UNK 0 2.967 4.780 -4.837 0.00 0.00 C+0 HETATM 3 C UNK 0 1.531 4.238 -4.864 0.00 0.00 C+0 HETATM 4 C UNK 0 1.311 3.196 -5.861 0.00 0.00 C+0 HETATM 5 C UNK 0 1.076 4.093 -3.467 0.00 0.00 C+0 HETATM 6 N UNK 0 1.085 5.434 -2.920 0.00 0.00 N+0 HETATM 7 C UNK 0 1.887 5.789 -1.753 0.00 0.00 C+0 HETATM 8 O UNK 0 2.493 4.826 -1.271 0.00 0.00 O+0 HETATM 9 C UNK 0 1.952 7.153 -1.264 0.00 0.00 C+0 HETATM 10 C UNK 0 0.935 7.798 -0.454 0.00 0.00 C+0 HETATM 11 C UNK 0 0.566 7.366 0.909 0.00 0.00 C+0 HETATM 12 S UNK 0 -0.837 8.434 1.509 0.00 0.00 S+0 HETATM 13 C UNK 0 -0.350 10.157 1.645 0.00 0.00 C+0 HETATM 14 N UNK 0 3.307 7.255 -0.592 0.00 0.00 N+0 HETATM 15 C UNK 0 3.583 6.376 0.483 0.00 0.00 C+0 HETATM 16 O UNK 0 2.719 5.525 0.842 0.00 0.00 O+0 HETATM 17 C UNK 0 4.846 6.372 1.233 0.00 0.00 C+0 HETATM 18 N UNK 0 4.912 5.253 2.126 0.00 0.00 N+0 HETATM 19 C UNK 0 4.021 4.990 3.178 0.00 0.00 C+0 HETATM 20 O UNK 0 3.050 5.731 3.481 0.00 0.00 O+0 HETATM 21 C UNK 0 4.234 3.744 3.979 0.00 0.00 C+0 HETATM 22 C UNK 0 5.202 4.112 5.126 0.00 0.00 C+0 HETATM 23 C UNK 0 6.454 4.633 4.584 0.00 0.00 C+0 HETATM 24 C UNK 0 7.489 5.002 5.578 0.00 0.00 C+0 HETATM 25 C UNK 0 8.005 3.868 6.383 0.00 0.00 C+0 HETATM 26 N UNK 0 6.984 3.274 7.189 0.00 0.00 N+0 HETATM 27 N UNK 0 2.969 3.385 4.582 0.00 0.00 N+0 HETATM 28 C UNK 0 2.229 2.238 4.210 0.00 0.00 C+0 HETATM 29 O UNK 0 2.668 1.505 3.272 0.00 0.00 O+0 HETATM 30 C UNK 0 0.984 1.891 4.886 0.00 0.00 C+0 HETATM 31 C UNK 0 1.397 1.101 6.144 0.00 0.00 C+0 HETATM 32 N UNK 0 -0.003 1.129 4.160 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.339 1.543 4.138 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.573 2.656 4.796 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.537 0.995 3.531 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.349 0.055 2.431 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.676 -0.414 1.840 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.385 -1.376 0.721 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.570 -1.085 2.814 0.00 0.00 C+0 HETATM 40 N UNK 0 -3.314 2.165 3.007 0.00 0.00 N+0 HETATM 41 C UNK 0 -2.635 3.161 2.301 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.330 2.904 2.164 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.014 4.401 1.691 0.00 0.00 C+0 HETATM 44 N UNK 0 -2.019 4.686 0.557 0.00 0.00 N+0 HETATM 45 C UNK 0 -4.351 4.643 1.138 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.472 4.511 2.148 0.00 0.00 C+0 HETATM 47 S UNK 0 -5.146 5.606 3.525 0.00 0.00 S+0 HETATM 48 C UNK 0 -6.295 5.473 4.890 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.198 3.377 -3.169 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.039 3.999 -2.466 0.00 0.00 O+0 HETATM 51 N UNK 0 -0.438 2.102 -3.641 0.00 0.00 N+0 HETATM 52 C UNK 0 -1.343 1.044 -3.652 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.821 1.297 -3.896 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.503 2.143 -2.893 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.014 2.243 -3.079 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.424 2.891 -4.362 0.00 0.00 C+0 HETATM 57 N UNK 0 -6.918 2.901 -4.289 0.00 0.00 N+0 HETATM 58 C UNK 0 -0.941 -0.014 -4.655 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.653 0.523 -5.812 0.00 0.00 O+0 HETATM 60 N UNK 0 -0.847 -1.370 -4.511 0.00 0.00 N+0 HETATM 61 C UNK 0 -0.477 -2.268 -5.585 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.661 -3.153 -5.874 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.779 -2.184 -6.249 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.092 -2.768 -6.587 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.025 -1.549 -6.851 0.00 0.00 C+0 HETATM 66 N UNK 0 -4.438 -0.819 -7.959 0.00 0.00 N+0 HETATM 67 C UNK 0 0.810 -2.952 -5.408 0.00 0.00 C+0 HETATM 68 O UNK 0 1.521 -2.620 -4.448 0.00 0.00 O+0 HETATM 69 N UNK 0 1.269 -3.956 -6.271 0.00 0.00 N+0 HETATM 70 C UNK 0 2.440 -4.732 -6.287 0.00 0.00 C+0 HETATM 71 C UNK 0 3.487 -4.145 -7.247 0.00 0.00 C+0 HETATM 72 C UNK 0 3.815 -2.765 -6.888 0.00 0.00 C+0 HETATM 73 C UNK 0 3.186 -1.660 -7.452 0.00 0.00 C+0 HETATM 74 C UNK 0 3.479 -0.346 -7.069 0.00 0.00 C+0 HETATM 75 C UNK 0 4.427 -0.112 -6.104 0.00 0.00 C+0 HETATM 76 C UNK 0 5.076 -1.219 -5.523 0.00 0.00 C+0 HETATM 77 C UNK 0 4.746 -2.473 -5.934 0.00 0.00 C+0 HETATM 78 C UNK 0 3.027 -5.246 -5.039 0.00 0.00 C+0 HETATM 79 O UNK 0 2.440 -4.724 -3.920 0.00 0.00 O+0 HETATM 80 N UNK 0 4.008 -6.151 -4.719 0.00 0.00 N+0 HETATM 81 C UNK 0 4.873 -6.771 -5.691 0.00 0.00 C+0 HETATM 82 C UNK 0 5.376 -8.035 -4.981 0.00 0.00 C+0 HETATM 83 C UNK 0 5.383 -7.652 -3.535 0.00 0.00 C+0 HETATM 84 C UNK 0 4.280 -6.664 -3.426 0.00 0.00 C+0 HETATM 85 C UNK 0 4.600 -5.691 -2.324 0.00 0.00 C+0 HETATM 86 O UNK 0 4.884 -6.308 -1.206 0.00 0.00 O+0 HETATM 87 N UNK 0 4.623 -4.330 -2.348 0.00 0.00 N+0 HETATM 88 C UNK 0 4.827 -3.388 -1.246 0.00 0.00 C+0 HETATM 89 C UNK 0 5.372 -4.151 -0.004 0.00 0.00 C+0 HETATM 90 C UNK 0 5.611 -3.173 1.044 0.00 0.00 C+0 HETATM 91 N UNK 0 4.381 -2.415 1.542 0.00 0.00 N+0 HETATM 92 O UNK 0 6.603 -2.805 1.629 0.00 0.00 O+0 HETATM 93 C UNK 0 3.425 -3.034 -0.824 0.00 0.00 C+0 HETATM 94 O UNK 0 2.712 -4.078 -0.601 0.00 0.00 O+0 HETATM 95 N UNK 0 2.861 -1.791 -0.677 0.00 0.00 N+0 HETATM 96 C UNK 0 3.407 -0.458 -0.858 0.00 0.00 C+0 HETATM 97 C UNK 0 2.369 0.251 -1.710 0.00 0.00 C+0 HETATM 98 C UNK 0 1.099 -0.526 -1.418 0.00 0.00 C+0 HETATM 99 C UNK 0 1.426 -1.510 -0.309 0.00 0.00 C+0 HETATM 100 C UNK 0 0.674 -2.767 -0.389 0.00 0.00 C+0 HETATM 101 O UNK 0 0.840 -3.387 -1.568 0.00 0.00 O+0 HETATM 102 N UNK 0 -0.116 -3.398 0.524 0.00 0.00 N+0 HETATM 103 C UNK 0 -0.798 -4.639 0.551 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.762 -5.076 -0.408 0.00 0.00 C+0 HETATM 105 C UNK 0 -3.021 -4.523 -0.789 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.198 -5.070 -0.297 0.00 0.00 C+0 HETATM 107 C UNK 0 -5.451 -4.663 -0.679 0.00 0.00 C+0 HETATM 108 C UNK 0 -5.567 -3.634 -1.620 0.00 0.00 C+0 HETATM 109 C UNK 0 -6.926 -3.274 -2.010 0.00 0.00 C+0 HETATM 110 C UNK 0 -4.418 -3.068 -2.127 0.00 0.00 C+0 HETATM 111 C UNK 0 -3.164 -3.513 -1.713 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.874 -5.148 1.931 0.00 0.00 C+0 HETATM 113 O UNK 0 0.259 -5.039 2.558 0.00 0.00 O+0 HETATM 114 N UNK 0 -1.976 -5.697 2.648 0.00 0.00 N+0 HETATM 115 C UNK 0 -1.672 -6.083 4.029 0.00 0.00 C+0 HETATM 116 C UNK 0 -2.150 -5.069 4.983 0.00 0.00 C+0 HETATM 117 O UNK 0 -3.281 -4.531 4.822 0.00 0.00 O+0 HETATM 118 N UNK 0 -1.382 -4.621 6.130 0.00 0.00 N+0 HETATM 119 C UNK 0 -1.986 -3.639 6.963 0.00 0.00 C+0 HETATM 120 C UNK 0 -1.716 -2.247 6.465 0.00 0.00 C+0 HETATM 121 O UNK 0 -0.818 -2.207 5.563 0.00 0.00 O+0 HETATM 122 C UNK 0 -1.783 -3.644 8.409 0.00 0.00 C+0 HETATM 123 C UNK 0 -0.488 -3.462 9.034 0.00 0.00 C+0 HETATM 124 C UNK 0 0.610 -4.453 8.733 0.00 0.00 C+0 HETATM 125 C UNK 0 0.076 -2.051 9.023 0.00 0.00 C+0 HETATM 126 C UNK 0 -2.276 -7.429 4.269 0.00 0.00 C+0 HETATM 127 C UNK 0 -3.763 -7.487 4.167 0.00 0.00 C+0 HETATM 128 O UNK 0 -1.962 -7.869 5.589 0.00 0.00 O+0 HETATM 129 H UNK 0 4.378 5.758 -6.123 0.00 0.00 H+0 HETATM 130 H UNK 0 3.377 4.506 -6.894 0.00 0.00 H+0 HETATM 131 H UNK 0 2.619 6.062 -6.580 0.00 0.00 H+0 HETATM 132 H UNK 0 3.006 5.573 -4.065 0.00 0.00 H+0 HETATM 133 H UNK 0 3.642 3.973 -4.494 0.00 0.00 H+0 HETATM 134 H UNK 0 0.963 5.182 -5.308 0.00 0.00 H+0 HETATM 135 H UNK 0 0.201 3.039 -5.963 0.00 0.00 H+0 HETATM 136 H UNK 0 1.901 2.271 -5.826 0.00 0.00 H+0 HETATM 137 H UNK 0 1.554 3.603 -6.924 0.00 0.00 H+0 HETATM 138 H UNK 0 1.906 3.568 -2.868 0.00 0.00 H+0 HETATM 139 H UNK 0 0.540 6.218 -3.328 0.00 0.00 H+0 HETATM 140 H UNK 0 2.139 7.857 -2.163 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.067 7.882 -1.039 0.00 0.00 H+0 HETATM 142 H UNK 0 1.181 8.923 -0.351 0.00 0.00 H+0 HETATM 143 H UNK 0 1.375 7.632 1.656 0.00 0.00 H+0 HETATM 144 H UNK 0 0.263 6.325 0.980 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.202 10.863 1.415 0.00 0.00 H+0 HETATM 146 H UNK 0 0.050 10.426 2.664 0.00 0.00 H+0 HETATM 147 H UNK 0 0.417 10.357 0.865 0.00 0.00 H+0 HETATM 148 H UNK 0 4.024 7.909 -0.917 0.00 0.00 H+0 HETATM 149 H UNK 0 4.868 7.335 1.846 0.00 0.00 H+0 HETATM 150 H UNK 0 5.750 6.445 0.586 0.00 0.00 H+0 HETATM 151 H UNK 0 5.693 4.530 1.947 0.00 0.00 H+0 HETATM 152 H UNK 0 4.658 2.932 3.415 0.00 0.00 H+0 HETATM 153 H UNK 0 4.676 4.898 5.759 0.00 0.00 H+0 HETATM 154 H UNK 0 5.368 3.184 5.708 0.00 0.00 H+0 HETATM 155 H UNK 0 6.232 5.569 3.956 0.00 0.00 H+0 HETATM 156 H UNK 0 6.849 3.852 3.853 0.00 0.00 H+0 HETATM 157 H UNK 0 7.092 5.763 6.340 0.00 0.00 H+0 HETATM 158 H UNK 0 8.327 5.573 5.079 0.00 0.00 H+0 HETATM 159 H UNK 0 8.406 3.098 5.663 0.00 0.00 H+0 HETATM 160 H UNK 0 8.869 4.208 7.018 0.00 0.00 H+0 HETATM 161 H UNK 0 6.396 4.063 7.622 0.00 0.00 H+0 HETATM 162 H UNK 0 7.426 2.756 7.998 0.00 0.00 H+0 HETATM 163 H UNK 0 2.569 4.004 5.301 0.00 0.00 H+0 HETATM 164 H UNK 0 0.513 2.856 5.195 0.00 0.00 H+0 HETATM 165 H UNK 0 0.556 0.555 6.566 0.00 0.00 H+0 HETATM 166 H UNK 0 1.888 1.812 6.833 0.00 0.00 H+0 HETATM 167 H UNK 0 2.191 0.364 5.846 0.00 0.00 H+0 HETATM 168 H UNK 0 0.360 0.282 3.643 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.145 0.626 4.412 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.810 0.567 1.601 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.748 -0.847 2.662 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.146 0.503 1.393 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.571 -0.909 -0.283 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.370 -1.775 0.830 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.072 -2.282 0.795 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.631 -0.751 2.592 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.630 -2.201 2.622 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.417 -0.868 3.868 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.322 2.133 3.213 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.784 5.290 2.378 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.084 4.409 1.037 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.202 3.853 -0.081 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.383 5.718 0.750 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.547 4.052 0.214 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.372 4.975 1.615 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.778 3.514 2.384 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.795 4.912 5.736 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.198 4.834 4.649 0.00 0.00 H+0 HETATM 189 H UNK 0 -6.640 6.457 5.245 0.00 0.00 H+0 HETATM 190 H UNK 0 0.502 1.731 -4.180 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.330 0.523 -2.615 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.957 1.745 -4.896 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.296 0.275 -3.851 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.268 1.849 -1.864 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.202 3.239 -3.035 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.512 1.250 -2.938 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.457 2.874 -2.258 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.097 2.446 -5.286 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.165 3.994 -4.269 0.00 0.00 H+0 HETATM 200 H UNK 0 -7.292 1.918 -4.207 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.242 3.386 -3.447 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.006 -1.812 -3.590 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.353 -1.604 -6.513 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.559 -3.853 -6.693 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.895 -3.696 -4.932 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.370 -1.644 -7.156 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.859 -1.436 -5.419 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.047 -3.327 -7.545 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.547 -3.381 -5.798 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.917 -0.903 -5.942 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.008 -1.907 -7.062 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.843 -1.456 -8.550 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.832 -0.021 -7.612 0.00 0.00 H+0 HETATM 214 H UNK 0 0.559 -4.155 -7.091 0.00 0.00 H+0 HETATM 215 H UNK 0 2.148 -5.732 -6.832 0.00 0.00 H+0 HETATM 216 H UNK 0 3.107 -4.185 -8.286 0.00 0.00 H+0 HETATM 217 H UNK 0 4.345 -4.837 -7.191 0.00 0.00 H+0 HETATM 218 H UNK 0 2.451 -1.826 -8.236 0.00 0.00 H+0 HETATM 219 H UNK 0 3.004 0.515 -7.504 0.00 0.00 H+0 HETATM 220 H UNK 0 4.693 0.887 -5.766 0.00 0.00 H+0 HETATM 221 H UNK 0 5.831 -1.000 -4.757 0.00 0.00 H+0 HETATM 222 H UNK 0 5.241 -3.345 -5.462 0.00 0.00 H+0 HETATM 223 H UNK 0 4.357 -7.071 -6.637 0.00 0.00 H+0 HETATM 224 H UNK 0 5.746 -6.108 -5.863 0.00 0.00 H+0 HETATM 225 H UNK 0 4.617 -8.806 -5.215 0.00 0.00 H+0 HETATM 226 H UNK 0 6.378 -8.336 -5.382 0.00 0.00 H+0 HETATM 227 H UNK 0 5.123 -8.511 -2.855 0.00 0.00 H+0 HETATM 228 H UNK 0 6.337 -7.171 -3.233 0.00 0.00 H+0 HETATM 229 H UNK 0 3.323 -7.235 -3.046 0.00 0.00 H+0 HETATM 230 H UNK 0 4.529 -3.791 -3.283 0.00 0.00 H+0 HETATM 231 H UNK 0 5.462 -2.605 -1.430 0.00 0.00 H+0 HETATM 232 H UNK 0 4.543 -4.829 0.345 0.00 0.00 H+0 HETATM 233 H UNK 0 6.286 -4.681 -0.276 0.00 0.00 H+0 HETATM 234 H UNK 0 4.493 -1.416 1.663 0.00 0.00 H+0 HETATM 235 H UNK 0 3.549 -2.944 1.726 0.00 0.00 H+0 HETATM 236 H UNK 0 3.442 0.125 0.101 0.00 0.00 H+0 HETATM 237 H UNK 0 4.401 -0.400 -1.277 0.00 0.00 H+0 HETATM 238 H UNK 0 2.254 1.319 -1.416 0.00 0.00 H+0 HETATM 239 H UNK 0 2.610 0.267 -2.791 0.00 0.00 H+0 HETATM 240 H UNK 0 0.829 -1.036 -2.343 0.00 0.00 H+0 HETATM 241 H UNK 0 0.352 0.180 -1.042 0.00 0.00 H+0 HETATM 242 H UNK 0 1.405 -1.082 0.679 0.00 0.00 H+0 HETATM 243 H UNK 0 -0.254 -2.812 1.448 0.00 0.00 H+0 HETATM 244 H UNK 0 0.167 -5.346 0.170 0.00 0.00 H+0 HETATM 245 H UNK 0 -1.228 -5.223 -1.473 0.00 0.00 H+0 HETATM 246 H UNK 0 -1.898 -6.240 -0.234 0.00 0.00 H+0 HETATM 247 H UNK 0 -4.132 -5.876 0.405 0.00 0.00 H+0 HETATM 248 H UNK 0 -6.326 -5.139 -0.284 0.00 0.00 H+0 HETATM 249 H UNK 0 -7.444 -4.125 -2.568 0.00 0.00 H+0 HETATM 250 H UNK 0 -7.005 -2.417 -2.708 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.524 -3.029 -1.126 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.483 -2.288 -2.837 0.00 0.00 H+0 HETATM 253 H UNK 0 -2.300 -3.032 -2.147 0.00 0.00 H+0 HETATM 254 H UNK 0 -2.878 -5.769 2.215 0.00 0.00 H+0 HETATM 255 H UNK 0 -0.586 -6.142 4.136 0.00 0.00 H+0 HETATM 256 H UNK 0 -0.473 -5.083 6.189 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.125 -3.726 6.802 0.00 0.00 H+0 HETATM 258 H UNK 0 -2.144 -1.351 6.738 0.00 0.00 H+0 HETATM 259 H UNK 0 -2.444 -2.808 8.822 0.00 0.00 H+0 HETATM 260 H UNK 0 -2.284 -4.563 8.868 0.00 0.00 H+0 HETATM 261 H UNK 0 -0.668 -3.658 10.169 0.00 0.00 H+0 HETATM 262 H UNK 0 0.326 -5.488 8.939 0.00 0.00 H+0 HETATM 263 H UNK 0 1.450 -4.216 9.465 0.00 0.00 H+0 HETATM 264 H UNK 0 1.010 -4.391 7.705 0.00 0.00 H+0 HETATM 265 H UNK 0 1.193 -2.164 8.923 0.00 0.00 H+0 HETATM 266 H UNK 0 -0.133 -1.610 10.014 0.00 0.00 H+0 HETATM 267 H UNK 0 -0.233 -1.413 8.191 0.00 0.00 H+0 HETATM 268 H UNK 0 -1.832 -8.185 3.587 0.00 0.00 H+0 HETATM 269 H UNK 0 -4.066 -7.248 3.131 0.00 0.00 H+0 HETATM 270 H UNK 0 -4.231 -6.757 4.855 0.00 0.00 H+0 HETATM 271 H UNK 0 -4.122 -8.502 4.456 0.00 0.00 H+0 HETATM 272 H UNK 0 -2.632 -7.483 6.185 0.00 0.00 H+0 CONECT 1 2 129 130 131 CONECT 2 1 3 132 133 CONECT 3 2 4 5 134 CONECT 4 3 135 136 137 CONECT 5 3 6 49 138 CONECT 6 5 7 139 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 140 CONECT 10 9 11 141 142 CONECT 11 10 12 143 144 CONECT 12 11 13 CONECT 13 12 145 146 147 CONECT 14 9 15 148 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 149 150 CONECT 18 17 19 151 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 27 152 CONECT 22 21 23 153 154 CONECT 23 22 24 155 156 CONECT 24 23 25 157 158 CONECT 25 24 26 159 160 CONECT 26 25 161 162 CONECT 27 21 28 163 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 164 CONECT 31 30 165 166 167 CONECT 32 30 33 168 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 169 CONECT 36 35 37 170 171 CONECT 37 36 38 39 172 CONECT 38 37 173 174 175 CONECT 39 37 176 177 178 CONECT 40 35 41 179 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 180 CONECT 44 43 181 182 CONECT 45 43 46 183 184 CONECT 46 45 47 185 186 CONECT 47 46 48 CONECT 48 47 187 188 189 CONECT 49 5 50 51 CONECT 50 49 CONECT 51 49 52 190 CONECT 52 51 53 58 191 CONECT 53 52 54 192 193 CONECT 54 53 55 194 195 CONECT 55 54 56 196 197 CONECT 56 55 57 198 199 CONECT 57 56 200 201 CONECT 58 52 59 60 CONECT 59 58 CONECT 60 58 61 202 CONECT 61 60 62 67 203 CONECT 62 61 63 204 205 CONECT 63 62 64 206 207 CONECT 64 63 65 208 209 CONECT 65 64 66 210 211 CONECT 66 65 212 213 CONECT 67 61 68 69 CONECT 68 67 CONECT 69 67 70 214 CONECT 70 69 71 78 215 CONECT 71 70 72 216 217 CONECT 72 71 73 77 CONECT 73 72 74 218 CONECT 74 73 75 219 CONECT 75 74 76 220 CONECT 76 75 77 221 CONECT 77 76 72 222 CONECT 78 70 79 80 CONECT 79 78 CONECT 80 78 81 84 CONECT 81 80 82 223 224 CONECT 82 81 83 225 226 CONECT 83 82 84 227 228 CONECT 84 83 85 80 229 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 230 CONECT 88 87 89 93 231 CONECT 89 88 90 232 233 CONECT 90 89 91 92 CONECT 91 90 234 235 CONECT 92 90 CONECT 93 88 94 95 CONECT 94 93 CONECT 95 93 96 99 CONECT 96 95 97 236 237 CONECT 97 96 98 238 239 CONECT 98 97 99 240 241 CONECT 99 98 100 95 242 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 243 CONECT 103 102 104 112 244 CONECT 104 103 105 245 246 CONECT 105 104 106 111 CONECT 106 105 107 247 CONECT 107 106 108 248 CONECT 108 107 109 110 CONECT 109 108 249 250 251 CONECT 110 108 111 252 CONECT 111 110 105 253 CONECT 112 103 113 114 CONECT 113 112 CONECT 114 112 115 254 CONECT 115 114 116 126 255 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 256 CONECT 119 118 120 122 257 CONECT 120 119 121 258 CONECT 121 120 CONECT 122 119 123 259 260 CONECT 123 122 124 125 261 CONECT 124 123 262 263 264 CONECT 125 123 265 266 267 CONECT 126 115 127 128 268 CONECT 127 126 269 270 271 CONECT 128 126 272 CONECT 129 1 CONECT 130 1 CONECT 131 1 CONECT 132 2 CONECT 133 2 CONECT 134 3 CONECT 135 4 CONECT 136 4 CONECT 137 4 CONECT 138 5 CONECT 139 6 CONECT 140 9 CONECT 141 10 CONECT 142 10 CONECT 143 11 CONECT 144 11 CONECT 145 13 CONECT 146 13 CONECT 147 13 CONECT 148 14 CONECT 149 17 CONECT 150 17 CONECT 151 18 CONECT 152 21 CONECT 153 22 CONECT 154 22 CONECT 155 23 CONECT 156 23 CONECT 157 24 CONECT 158 24 CONECT 159 25 CONECT 160 25 CONECT 161 26 CONECT 162 26 CONECT 163 27 CONECT 164 30 CONECT 165 31 CONECT 166 31 CONECT 167 31 CONECT 168 32 CONECT 169 35 CONECT 170 36 CONECT 171 36 CONECT 172 37 CONECT 173 38 CONECT 174 38 CONECT 175 38 CONECT 176 39 CONECT 177 39 CONECT 178 39 CONECT 179 40 CONECT 180 43 CONECT 181 44 CONECT 182 44 CONECT 183 45 CONECT 184 45 CONECT 185 46 CONECT 186 46 CONECT 187 48 CONECT 188 48 CONECT 189 48 CONECT 190 51 CONECT 191 52 CONECT 192 53 CONECT 193 53 CONECT 194 54 CONECT 195 54 CONECT 196 55 CONECT 197 55 CONECT 198 56 CONECT 199 56 CONECT 200 57 CONECT 201 57 CONECT 202 60 CONECT 203 61 CONECT 204 62 CONECT 205 62 CONECT 206 63 CONECT 207 63 CONECT 208 64 CONECT 209 64 CONECT 210 65 CONECT 211 65 CONECT 212 66 CONECT 213 66 CONECT 214 69 CONECT 215 70 CONECT 216 71 CONECT 217 71 CONECT 218 73 CONECT 219 74 CONECT 220 75 CONECT 221 76 CONECT 222 77 CONECT 223 81 CONECT 224 81 CONECT 225 82 CONECT 226 82 CONECT 227 83 CONECT 228 83 CONECT 229 84 CONECT 230 87 CONECT 231 88 CONECT 232 89 CONECT 233 89 CONECT 234 91 CONECT 235 91 CONECT 236 96 CONECT 237 96 CONECT 238 97 CONECT 239 97 CONECT 240 98 CONECT 241 98 CONECT 242 99 CONECT 243 102 CONECT 244 103 CONECT 245 104 CONECT 246 104 CONECT 247 106 CONECT 248 107 CONECT 249 109 CONECT 250 109 CONECT 251 109 CONECT 252 110 CONECT 253 111 CONECT 254 114 CONECT 255 115 CONECT 256 118 CONECT 257 119 CONECT 258 120 CONECT 259 122 CONECT 260 122 CONECT 261 123 CONECT 262 124 CONECT 263 124 CONECT 264 124 CONECT 265 125 CONECT 266 125 CONECT 267 125 CONECT 268 126 CONECT 269 127 CONECT 270 127 CONECT 271 127 CONECT 272 128 MASTER 0 0 0 0 0 0 0 0 272 0 550 0 END SMILES for NP0023886 (Enterocin EJ97)[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[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])SC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([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])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0023886 (Enterocin EJ97)InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120)/t54-,55+,56+,59+,60+,61-,62-,63+,64-,65+,66-,67+,68-,69+,70+,73-,74-/m1/s1 3D Structure for NP0023886 (Enterocin EJ97) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C88H144N20O18S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1834.3600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1833.04089 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-6-amino-N-({[(1R)-1-{[(1R,2R)-1-{[(1S)-5-amino-1-{[(1R)-5-amino-1-{[(2S)-1-[(2S)-2-{[(2R)-3-carbamoyl-1-[(2S)-2-[(1-{[(1R,2S)-2-hydroxy-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}-2-(4-methylphenyl)ethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}methyl)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-6-amino-N-({[(1R)-1-{[(1R,2R)-1-{[(1S)-5-amino-1-{[(1R)-5-amino-1-{[(2S)-1-[(2S)-2-{[(2R)-3-carbamoyl-1-[(2S)-2-[(1-{[(1R,2S)-2-hydroxy-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}-2-(4-methylphenyl)ethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}methyl)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CCSC)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(N)CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(C)C=C1)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GJEPXAJQTZPUNG-UHFFFAOYSA-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 | NPA010953 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444182 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586139 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
