Showing NP-Card for Xantholysin A (NP0011786)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:22:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011786 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Xantholysin A | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Xantholysin A is found in Pseudomonas. Xantholysin A was first documented in 2013 (PMID: 23690965). Based on a literature review a small amount of articles have been published on Xantholysin A (PMID: 33533101) (PMID: 26059350) (PMID: 25097020). | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011786 (Xantholysin A)
Mrv1652307012121563D
271271 0 0 0 0 999 V2000
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M END
3D MOL for NP0011786 (Xantholysin A)
RDKit 3D
271271 0 0 0 0 0 0 0 0999 V2000
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0.6990 7.9306 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1873 5.1824 -9.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 3.5409 -9.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8714 0.4406 -4.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 1.1526 -5.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 0.3644 -6.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 -1.2808 -6.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -1.8485 -8.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -2.7472 -8.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 -2.7363 -4.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -0.2808 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 -2.5032 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 -2.8888 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5777 -0.6989 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -2.2123 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 -3.5067 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3294 -2.8724 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 -0.0481 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -0.6201 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 -1.7530 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 -1.5352 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 1.9179 -4.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5863 1.7009 -4.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 3.7770 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1274 3.8211 -3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3674 3.9852 -3.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 1.6928 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7600 1.5778 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5713 0.2533 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 1.4012 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0956 5.9010 4.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 5.1565 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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110112 1 0
108113 1 0
113114 1 0
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120121 1 0
121122 2 0
40123 1 0
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10143 1 0
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21156 1 0
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23158 1 0
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27162 1 0
30163 1 0
31164 1 1
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40172 1 6
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120264 1 0
123265 1 1
124266 1 0
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124268 1 0
125269 1 0
125270 1 0
125271 1 0
M END
3D SDF for NP0011786 (Xantholysin A)
Mrv1652307012121563D
271271 0 0 0 0 999 V2000
5.8349 -4.9773 8.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6753 -5.4113 6.8797 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7561 -6.2488 5.9890 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4710 -6.7236 4.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5065 -7.5888 3.9375 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3164 -6.7828 3.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3290 -7.5225 2.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8142 -8.7623 3.3482 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7066 -9.7461 3.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 -9.1714 2.9329 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4490 -8.1445 3.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 -7.1446 3.9875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 -8.1096 3.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -7.0272 3.6226 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7730 -7.3800 4.6439 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2359 -7.9965 5.9054 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4940 -9.2706 5.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 -6.9625 6.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -6.2425 2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 -6.8496 1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 -4.8473 2.6477 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -3.8726 1.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2389 -3.6112 0.5229 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8341 -3.1501 0.6820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0710 -4.0720 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -5.1815 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 -3.7084 2.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 -2.6373 2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -2.6901 3.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8383 -1.4296 2.1854 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 -0.3420 3.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4394 0.1356 3.1114 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4289 -0.9586 3.4346 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8084 -0.4202 3.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9123 -1.2719 3.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0851 0.7545 3.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 0.8318 2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 0.8633 1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 1.8381 3.7562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 3.0240 3.5080 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6007 2.6920 3.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 1.6071 2.8798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 3.3192 4.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 2.8059 4.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4712 2.8311 5.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8866 2.3275 5.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4238 2.4101 6.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 0.8548 4.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5359 3.7284 3.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 4.9139 3.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 3.3586 2.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2583 4.1721 1.1901 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3575 5.6345 1.6682 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0765 5.7154 2.9759 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1543 7.1080 3.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6185 7.3498 4.8430 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7963 8.0534 2.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 4.1596 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3389 3.5788 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8262 4.7190 -1.3176 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8538 4.5721 -2.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8766 5.4753 -3.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0126 6.5426 -3.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0634 7.1035 -4.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 8.0272 -5.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 6.7263 -4.0708 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0203 7.7395 -3.1454 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9193 9.1652 -3.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4051 7.7305 -1.7489 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5711 6.4088 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 6.9554 -5.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6716 6.0920 -6.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 6.4777 -7.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4161 4.8732 -5.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6129 3.6340 -5.8285 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9268 3.3263 -7.1316 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1330 4.2467 -7.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 4.3505 -8.9271 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 4.9674 -6.7779 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 5.0021 -4.7826 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 4.0918 -4.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4795 4.3545 -4.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 2.7445 -3.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7081 2.7863 -2.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2990 3.8680 -1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8459 3.6970 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0951 3.8577 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 1.7053 -4.4457 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 0.3308 -4.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6253 -0.2107 -3.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -0.7458 -4.7211 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2977 -1.8170 -5.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4359 -2.4997 -4.9456 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9150 -3.5308 -6.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 -3.3635 -3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 -0.3919 -5.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 -0.9562 -5.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7387 -1.9253 -6.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -0.6245 -4.5527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0950 0.1596 -5.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7747 -0.4185 -6.4581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1042 -0.7225 -7.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -1.8842 -8.4524 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 -0.0618 -8.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 -1.8619 -4.1474 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 -2.0005 -3.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 -2.9713 -3.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 -1.1198 -2.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7412 -2.0551 -1.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2869 -1.4660 -0.0789 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2837 -2.5664 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 -0.9577 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 -0.8441 -2.9311 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 0.0968 -3.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 -0.3305 -4.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 1.6005 -3.7022 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9750 2.0003 -3.4785 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2090 3.4895 -3.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6701 1.3567 -2.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 2.0795 -2.8438 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 3.1434 -2.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 2.9350 -3.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 4.1621 4.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0695 3.7456 5.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 5.3916 4.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -5.1200 8.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 -5.6081 8.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 -3.9188 7.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 -4.4975 6.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5228 -6.0402 7.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3475 -7.1174 6.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 -5.5342 5.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3657 -7.2971 5.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7280 -5.8158 4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1907 -8.4474 4.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0788 -7.9944 3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7569 -6.4313 4.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -5.8184 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8026 -7.7587 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 -6.8323 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 -8.4191 4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -10.2189 4.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -9.3809 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 -10.1414 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -8.8762 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3981 -9.1796 5.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -10.0358 6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8967 -6.8177 7.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5143 -5.9989 6.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 -7.2886 6.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 -4.4426 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 -4.2709 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -4.5031 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -2.8142 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4479 -2.9778 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 -2.1312 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -4.3116 3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 -1.2523 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 -0.6948 4.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5389 0.9091 3.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 0.4847 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2246 -1.8435 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2943 -1.2560 4.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6603 -0.9975 4.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9355 -2.1890 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 1.7342 4.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2062 3.2400 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 4.1316 4.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 1.8573 3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 3.8701 5.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 2.1365 6.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5662 2.9172 4.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 3.4142 7.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 2.2797 6.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9966 1.5705 7.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 0.3118 5.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 0.6441 3.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 0.4689 5.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 2.3407 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3170 3.8772 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 6.2203 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 6.1134 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1378 5.4282 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 5.0268 3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 7.6845 5.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6240 7.1824 5.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 5.1881 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8334 4.7678 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 5.8072 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 4.8787 -4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 5.7279 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 7.5196 -3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0928 9.5213 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 9.3097 -4.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 9.7886 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 8.5909 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 7.9306 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3671 6.0963 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 5.6010 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 6.5381 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 7.9521 -5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 4.6955 -6.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2024 2.7297 -5.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 3.6629 -5.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 3.3849 -7.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6276 2.2530 -7.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 5.1824 -9.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 3.5409 -9.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3514 5.9780 -4.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 2.5615 -3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6632 1.7738 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7753 2.9364 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 4.8921 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 2.7669 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 4.5193 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 3.6021 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 3.7037 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 3.0385 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5781 4.8625 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 2.1143 -5.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 -1.2139 -3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 -2.5331 -5.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5881 -1.3124 -6.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3546 -1.9426 -4.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 -3.8159 -6.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2978 -4.4310 -5.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6075 -3.0139 -6.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3147 -4.4037 -3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 -3.3917 -3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3716 -2.8952 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 0.3542 -6.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2715 -0.0957 -3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8714 0.4406 -4.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 1.1526 -5.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 0.3644 -6.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 -1.2808 -6.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -1.8485 -8.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -2.7472 -8.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 -2.7363 -4.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -0.2808 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 -2.5032 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 -2.8888 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5777 -0.6989 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -2.2123 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 -3.5067 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3294 -2.8724 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 -0.0481 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -0.6201 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 -1.7530 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 -1.5352 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 1.9179 -4.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5863 1.7009 -4.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 3.7770 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1274 3.8211 -3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3674 3.9852 -3.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 1.6928 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7600 1.5778 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5713 0.2533 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 1.4012 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 4.3873 4.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 2.8964 5.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 4.6384 6.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 3.4526 6.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 6.1453 3.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 5.9010 4.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 5.1565 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 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 2 0 0 0 0
25 27 1 0 0 0 0
22 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
31 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 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
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
44 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
55 57 2 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 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
74 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
83 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
91 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
99105 1 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
108113 1 0 0 0 0
113114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
117119 1 0 0 0 0
116120 1 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
40123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
121 61 1 0 0 0 0
1126 1 0 0 0 0
1127 1 0 0 0 0
1128 1 0 0 0 0
2129 1 0 0 0 0
2130 1 0 0 0 0
3131 1 0 0 0 0
3132 1 0 0 0 0
4133 1 0 0 0 0
4134 1 0 0 0 0
5135 1 0 0 0 0
5136 1 0 0 0 0
6137 1 0 0 0 0
6138 1 0 0 0 0
7139 1 0 0 0 0
7140 1 0 0 0 0
8141 1 1 0 0 0
9142 1 0 0 0 0
10143 1 0 0 0 0
10144 1 0 0 0 0
13145 1 0 0 0 0
14146 1 1 0 0 0
15147 1 0 0 0 0
15148 1 0 0 0 0
16149 1 1 0 0 0
17150 1 0 0 0 0
17151 1 0 0 0 0
17152 1 0 0 0 0
18153 1 0 0 0 0
18154 1 0 0 0 0
18155 1 0 0 0 0
21156 1 0 0 0 0
22157 1 6 0 0 0
23158 1 0 0 0 0
23159 1 0 0 0 0
24160 1 0 0 0 0
24161 1 0 0 0 0
27162 1 0 0 0 0
30163 1 0 0 0 0
31164 1 1 0 0 0
32165 1 0 0 0 0
32166 1 0 0 0 0
33167 1 0 0 0 0
33168 1 0 0 0 0
35169 1 0 0 0 0
35170 1 0 0 0 0
39171 1 0 0 0 0
40172 1 6 0 0 0
43173 1 0 0 0 0
44174 1 6 0 0 0
45175 1 0 0 0 0
45176 1 0 0 0 0
46177 1 6 0 0 0
47178 1 0 0 0 0
47179 1 0 0 0 0
47180 1 0 0 0 0
48181 1 0 0 0 0
48182 1 0 0 0 0
48183 1 0 0 0 0
51184 1 0 0 0 0
52185 1 6 0 0 0
53186 1 0 0 0 0
53187 1 0 0 0 0
54188 1 0 0 0 0
54189 1 0 0 0 0
56190 1 0 0 0 0
56191 1 0 0 0 0
60192 1 0 0 0 0
61193 1 1 0 0 0
62194 1 0 0 0 0
62195 1 0 0 0 0
66196 1 1 0 0 0
67197 1 1 0 0 0
68198 1 0 0 0 0
68199 1 0 0 0 0
68200 1 0 0 0 0
69201 1 0 0 0 0
69202 1 0 0 0 0
70203 1 0 0 0 0
70204 1 0 0 0 0
70205 1 0 0 0 0
71206 1 0 0 0 0
74207 1 6 0 0 0
75208 1 0 0 0 0
75209 1 0 0 0 0
76210 1 0 0 0 0
76211 1 0 0 0 0
78212 1 0 0 0 0
78213 1 0 0 0 0
80214 1 0 0 0 0
83215 1 1 0 0 0
84216 1 0 0 0 0
84217 1 0 0 0 0
85218 1 6 0 0 0
86219 1 0 0 0 0
86220 1 0 0 0 0
86221 1 0 0 0 0
87222 1 0 0 0 0
87223 1 0 0 0 0
87224 1 0 0 0 0
88225 1 0 0 0 0
91226 1 1 0 0 0
92227 1 0 0 0 0
92228 1 0 0 0 0
93229 1 1 0 0 0
94230 1 0 0 0 0
94231 1 0 0 0 0
94232 1 0 0 0 0
95233 1 0 0 0 0
95234 1 0 0 0 0
95235 1 0 0 0 0
96236 1 0 0 0 0
99237 1 1 0 0 0
100238 1 0 0 0 0
100239 1 0 0 0 0
101240 1 0 0 0 0
101241 1 0 0 0 0
103242 1 0 0 0 0
103243 1 0 0 0 0
105244 1 0 0 0 0
108245 1 1 0 0 0
109246 1 0 0 0 0
109247 1 0 0 0 0
110248 1 1 0 0 0
111249 1 0 0 0 0
111250 1 0 0 0 0
111251 1 0 0 0 0
112252 1 0 0 0 0
112253 1 0 0 0 0
112254 1 0 0 0 0
113255 1 0 0 0 0
116256 1 6 0 0 0
117257 1 6 0 0 0
118258 1 0 0 0 0
118259 1 0 0 0 0
118260 1 0 0 0 0
119261 1 0 0 0 0
119262 1 0 0 0 0
119263 1 0 0 0 0
120264 1 0 0 0 0
123265 1 1 0 0 0
124266 1 0 0 0 0
124267 1 0 0 0 0
124268 1 0 0 0 0
125269 1 0 0 0 0
125270 1 0 0 0 0
125271 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011786
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)OC1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C84H146N18O23/c1-18-20-21-22-23-24-50(103)40-66(108)89-56(35-42(3)4)76(116)94-55(29-34-67(109)110)71(111)90-53(27-32-64(87)106)74(114)100-68(47(13)14)82(122)97-60(39-46(11)12)79(119)92-52(26-31-63(86)105)73(113)99-61-41-125-84(124)70(49(17)19-2)102-75(115)54(28-33-65(88)107)93-77(117)57(36-43(5)6)96-80(120)58(37-44(7)8)95-72(112)51(25-30-62(85)104)91-78(118)59(38-45(9)10)98-83(123)69(48(15)16)101-81(61)121/h42-61,68-70,103H,18-41H2,1-17H3,(H2,85,104)(H2,86,105)(H2,87,106)(H2,88,107)(H,89,108)(H,90,111)(H,91,118)(H,92,119)(H,93,117)(H,94,116)(H,95,112)(H,96,120)(H,97,122)(H,98,123)(H,99,113)(H,100,114)(H,101,121)(H,102,115)(H,109,110)/t49-,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,68+,69+,70-/m1/s1
> <INCHI_KEY>
CNAFSPBMMDALIS-UHFFFAOYSA-N
> <FORMULA>
C84H146N18O23
> <MOLECULAR_WEIGHT>
1776.195
> <EXACT_MASS>
1775.080823033
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
271
> <JCHEM_AVERAGE_POLARIZABILITY>
189.29551564535691
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(3R,6R,9R,12R,15S,18R,21S,24S)-3-[(2R)-butan-2-yl]-6,15-bis(2-carbamoylethyl)-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]butanoic acid
> <JCHEM_LOGP>
-1.1512639529999984
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.312092376727533
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.961925809312261
> <JCHEM_POLAR_SURFACE_AREA>
663.5899999999999
> <JCHEM_REFRACTIVITY>
452.40479999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(3R,6R,9R,12R,15S,18R,21S,24S)-3-[(2R)-butan-2-yl]-6,15-bis(2-carbamoylethyl)-21-isopropyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011786 (Xantholysin A)
RDKit 3D
271271 0 0 0 0 0 0 0 0999 V2000
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125271 1 0
M END
PDB for NP0011786 (Xantholysin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 5.835 -4.977 8.089 0.00 0.00 C+0 HETATM 2 C UNK 0 6.675 -5.411 6.880 0.00 0.00 C+0 HETATM 3 C UNK 0 5.756 -6.249 5.989 0.00 0.00 C+0 HETATM 4 C UNK 0 6.471 -6.724 4.758 0.00 0.00 C+0 HETATM 5 C UNK 0 5.506 -7.589 3.938 0.00 0.00 C+0 HETATM 6 C UNK 0 4.316 -6.783 3.572 0.00 0.00 C+0 HETATM 7 C UNK 0 3.329 -7.523 2.716 0.00 0.00 C+0 HETATM 8 C UNK 0 2.814 -8.762 3.348 0.00 0.00 C+0 HETATM 9 O UNK 0 3.707 -9.746 3.566 0.00 0.00 O+0 HETATM 10 C UNK 0 1.416 -9.171 2.933 0.00 0.00 C+0 HETATM 11 C UNK 0 0.449 -8.145 3.340 0.00 0.00 C+0 HETATM 12 O UNK 0 0.908 -7.145 3.987 0.00 0.00 O+0 HETATM 13 N UNK 0 -0.956 -8.110 3.114 0.00 0.00 N+0 HETATM 14 C UNK 0 -1.723 -7.027 3.623 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.773 -7.380 4.644 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.236 -7.997 5.905 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.494 -9.271 5.719 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.429 -6.963 6.673 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.405 -6.242 2.566 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.974 -6.850 1.639 0.00 0.00 O+0 HETATM 21 N UNK 0 -2.391 -4.847 2.648 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.988 -3.873 1.818 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.239 -3.611 0.523 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.834 -3.150 0.682 0.00 0.00 C+0 HETATM 25 C UNK 0 0.071 -4.072 1.361 0.00 0.00 C+0 HETATM 26 O UNK 0 0.351 -5.181 0.867 0.00 0.00 O+0 HETATM 27 O UNK 0 0.630 -3.708 2.582 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.272 -2.637 2.572 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.925 -2.690 3.834 0.00 0.00 O+0 HETATM 30 N UNK 0 -3.838 -1.430 2.185 0.00 0.00 N+0 HETATM 31 C UNK 0 -4.003 -0.342 3.167 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.439 0.136 3.111 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.429 -0.959 3.435 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.808 -0.420 3.333 0.00 0.00 C+0 HETATM 35 N UNK 0 -8.912 -1.272 3.619 0.00 0.00 N+0 HETATM 36 O UNK 0 -8.085 0.755 3.009 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.145 0.832 2.825 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.699 0.863 1.643 0.00 0.00 O+0 HETATM 39 N UNK 0 -2.844 1.838 3.756 0.00 0.00 N+0 HETATM 40 C UNK 0 -2.031 3.024 3.508 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.601 2.692 3.551 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.306 1.607 2.880 0.00 0.00 O+0 HETATM 43 N UNK 0 0.453 3.319 4.159 0.00 0.00 N+0 HETATM 44 C UNK 0 1.843 2.806 4.004 0.00 0.00 C+0 HETATM 45 C UNK 0 2.471 2.831 5.347 0.00 0.00 C+0 HETATM 46 C UNK 0 3.887 2.328 5.355 0.00 0.00 C+0 HETATM 47 C UNK 0 4.424 2.410 6.787 0.00 0.00 C+0 HETATM 48 C UNK 0 3.908 0.855 4.995 0.00 0.00 C+0 HETATM 49 C UNK 0 2.536 3.728 3.032 0.00 0.00 C+0 HETATM 50 O UNK 0 2.107 4.914 3.054 0.00 0.00 O+0 HETATM 51 N UNK 0 3.547 3.359 2.168 0.00 0.00 N+0 HETATM 52 C UNK 0 4.258 4.172 1.190 0.00 0.00 C+0 HETATM 53 C UNK 0 4.357 5.635 1.668 0.00 0.00 C+0 HETATM 54 C UNK 0 5.077 5.715 2.976 0.00 0.00 C+0 HETATM 55 C UNK 0 5.154 7.108 3.536 0.00 0.00 C+0 HETATM 56 N UNK 0 5.619 7.350 4.843 0.00 0.00 N+0 HETATM 57 O UNK 0 4.796 8.053 2.803 0.00 0.00 O+0 HETATM 58 C UNK 0 3.478 4.160 -0.042 0.00 0.00 C+0 HETATM 59 O UNK 0 2.339 3.579 -0.002 0.00 0.00 O+0 HETATM 60 N UNK 0 3.826 4.719 -1.318 0.00 0.00 N+0 HETATM 61 C UNK 0 2.854 4.572 -2.371 0.00 0.00 C+0 HETATM 62 C UNK 0 2.877 5.475 -3.517 0.00 0.00 C+0 HETATM 63 O UNK 0 2.013 6.543 -3.418 0.00 0.00 O+0 HETATM 64 C UNK 0 1.063 7.104 -4.166 0.00 0.00 C+0 HETATM 65 O UNK 0 1.289 8.027 -5.047 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.404 6.726 -4.071 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.020 7.739 -3.145 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.919 9.165 -3.695 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.405 7.731 -1.749 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.571 6.409 -1.075 0.00 0.00 C+0 HETATM 71 N UNK 0 -0.970 6.955 -5.374 0.00 0.00 N+0 HETATM 72 C UNK 0 -1.672 6.092 -6.217 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.636 6.478 -7.476 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.416 4.873 -5.901 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.613 3.634 -5.829 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.927 3.326 -7.132 0.00 0.00 C+0 HETATM 77 C UNK 0 0.133 4.247 -7.537 0.00 0.00 C+0 HETATM 78 N UNK 0 0.430 4.351 -8.927 0.00 0.00 N+0 HETATM 79 O UNK 0 0.826 4.967 -6.778 0.00 0.00 O+0 HETATM 80 N UNK 0 -3.347 5.002 -4.783 0.00 0.00 N+0 HETATM 81 C UNK 0 -4.213 4.092 -4.230 0.00 0.00 C+0 HETATM 82 O UNK 0 -5.479 4.354 -4.205 0.00 0.00 O+0 HETATM 83 C UNK 0 -3.939 2.744 -3.597 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.708 2.786 -2.247 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.299 3.868 -1.335 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.846 3.697 -0.971 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.095 3.858 -0.022 0.00 0.00 C+0 HETATM 88 N UNK 0 -4.508 1.705 -4.446 0.00 0.00 N+0 HETATM 89 C UNK 0 -4.491 0.331 -4.404 0.00 0.00 C+0 HETATM 90 O UNK 0 -5.625 -0.211 -3.961 0.00 0.00 O+0 HETATM 91 C UNK 0 -3.554 -0.746 -4.721 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.298 -1.817 -5.537 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.436 -2.500 -4.946 0.00 0.00 C+0 HETATM 94 C UNK 0 -5.915 -3.531 -6.029 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.994 -3.364 -3.774 0.00 0.00 C+0 HETATM 96 N UNK 0 -2.370 -0.392 -5.496 0.00 0.00 N+0 HETATM 97 C UNK 0 -1.079 -0.956 -5.431 0.00 0.00 C+0 HETATM 98 O UNK 0 -0.739 -1.925 -6.229 0.00 0.00 O+0 HETATM 99 C UNK 0 0.063 -0.625 -4.553 0.00 0.00 C+0 HETATM 100 C UNK 0 1.095 0.160 -5.295 0.00 0.00 C+0 HETATM 101 C UNK 0 1.775 -0.419 -6.458 0.00 0.00 C+0 HETATM 102 C UNK 0 1.104 -0.723 -7.697 0.00 0.00 C+0 HETATM 103 N UNK 0 1.505 -1.884 -8.452 0.00 0.00 N+0 HETATM 104 O UNK 0 0.174 -0.062 -8.225 0.00 0.00 O+0 HETATM 105 N UNK 0 0.775 -1.862 -4.147 0.00 0.00 N+0 HETATM 106 C UNK 0 2.008 -2.001 -3.583 0.00 0.00 C+0 HETATM 107 O UNK 0 2.767 -2.971 -3.936 0.00 0.00 O+0 HETATM 108 C UNK 0 2.661 -1.120 -2.528 0.00 0.00 C+0 HETATM 109 C UNK 0 2.741 -2.055 -1.311 0.00 0.00 C+0 HETATM 110 C UNK 0 3.287 -1.466 -0.079 0.00 0.00 C+0 HETATM 111 C UNK 0 3.284 -2.566 0.983 0.00 0.00 C+0 HETATM 112 C UNK 0 4.696 -0.958 -0.107 0.00 0.00 C+0 HETATM 113 N UNK 0 4.020 -0.844 -2.931 0.00 0.00 N+0 HETATM 114 C UNK 0 4.580 0.097 -3.768 0.00 0.00 C+0 HETATM 115 O UNK 0 5.244 -0.331 -4.782 0.00 0.00 O+0 HETATM 116 C UNK 0 4.555 1.601 -3.702 0.00 0.00 C+0 HETATM 117 C UNK 0 5.975 2.000 -3.478 0.00 0.00 C+0 HETATM 118 C UNK 0 6.209 3.490 -3.375 0.00 0.00 C+0 HETATM 119 C UNK 0 6.670 1.357 -2.327 0.00 0.00 C+0 HETATM 120 N UNK 0 3.557 2.079 -2.844 0.00 0.00 N+0 HETATM 121 C UNK 0 2.665 3.143 -2.793 0.00 0.00 C+0 HETATM 122 O UNK 0 1.421 2.935 -3.154 0.00 0.00 O+0 HETATM 123 C UNK 0 -2.361 4.162 4.407 0.00 0.00 C+0 HETATM 124 C UNK 0 -2.070 3.746 5.825 0.00 0.00 C+0 HETATM 125 C UNK 0 -1.591 5.392 4.046 0.00 0.00 C+0 HETATM 126 H UNK 0 6.421 -5.120 8.995 0.00 0.00 H+0 HETATM 127 H UNK 0 4.924 -5.608 8.162 0.00 0.00 H+0 HETATM 128 H UNK 0 5.492 -3.919 7.975 0.00 0.00 H+0 HETATM 129 H UNK 0 6.973 -4.497 6.368 0.00 0.00 H+0 HETATM 130 H UNK 0 7.523 -6.040 7.169 0.00 0.00 H+0 HETATM 131 H UNK 0 5.348 -7.117 6.523 0.00 0.00 H+0 HETATM 132 H UNK 0 4.954 -5.534 5.663 0.00 0.00 H+0 HETATM 133 H UNK 0 7.366 -7.297 5.019 0.00 0.00 H+0 HETATM 134 H UNK 0 6.728 -5.816 4.141 0.00 0.00 H+0 HETATM 135 H UNK 0 5.191 -8.447 4.580 0.00 0.00 H+0 HETATM 136 H UNK 0 6.079 -7.994 3.095 0.00 0.00 H+0 HETATM 137 H UNK 0 3.757 -6.431 4.513 0.00 0.00 H+0 HETATM 138 H UNK 0 4.581 -5.818 3.040 0.00 0.00 H+0 HETATM 139 H UNK 0 3.803 -7.759 1.715 0.00 0.00 H+0 HETATM 140 H UNK 0 2.493 -6.832 2.440 0.00 0.00 H+0 HETATM 141 H UNK 0 2.567 -8.419 4.483 0.00 0.00 H+0 HETATM 142 H UNK 0 3.593 -10.219 4.423 0.00 0.00 H+0 HETATM 143 H UNK 0 1.420 -9.381 1.860 0.00 0.00 H+0 HETATM 144 H UNK 0 1.190 -10.141 3.450 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.382 -8.876 2.565 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.987 -6.312 4.119 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.534 -8.065 4.208 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.261 -6.415 4.933 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.136 -8.229 6.530 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.729 -9.675 4.727 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.398 -9.180 5.901 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.860 -10.036 6.446 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.897 -6.818 7.661 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.514 -5.999 6.123 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.387 -7.289 6.848 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.841 -4.443 3.489 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.985 -4.271 1.431 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.297 -4.503 -0.154 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.809 -2.814 -0.008 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.448 -2.978 -0.374 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.867 -2.131 1.123 0.00 0.00 H+0 HETATM 162 H UNK 0 1.285 -4.312 3.051 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.157 -1.252 1.226 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.752 -0.695 4.176 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.539 0.909 3.882 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.626 0.485 2.083 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.225 -1.843 2.842 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.294 -1.256 4.506 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.660 -0.998 4.283 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.935 -2.189 3.132 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.234 1.734 4.712 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.206 3.240 2.406 0.00 0.00 H+0 HETATM 173 H UNK 0 0.381 4.132 4.769 0.00 0.00 H+0 HETATM 174 H UNK 0 1.763 1.857 3.494 0.00 0.00 H+0 HETATM 175 H UNK 0 2.425 3.870 5.748 0.00 0.00 H+0 HETATM 176 H UNK 0 1.875 2.136 6.005 0.00 0.00 H+0 HETATM 177 H UNK 0 4.566 2.917 4.740 0.00 0.00 H+0 HETATM 178 H UNK 0 4.180 3.414 7.233 0.00 0.00 H+0 HETATM 179 H UNK 0 5.533 2.280 6.735 0.00 0.00 H+0 HETATM 180 H UNK 0 3.997 1.571 7.337 0.00 0.00 H+0 HETATM 181 H UNK 0 3.301 0.312 5.731 0.00 0.00 H+0 HETATM 182 H UNK 0 3.475 0.644 3.998 0.00 0.00 H+0 HETATM 183 H UNK 0 4.939 0.469 5.064 0.00 0.00 H+0 HETATM 184 H UNK 0 3.885 2.341 2.187 0.00 0.00 H+0 HETATM 185 H UNK 0 5.317 3.877 1.085 0.00 0.00 H+0 HETATM 186 H UNK 0 4.942 6.220 0.904 0.00 0.00 H+0 HETATM 187 H UNK 0 3.390 6.113 1.719 0.00 0.00 H+0 HETATM 188 H UNK 0 6.138 5.428 2.776 0.00 0.00 H+0 HETATM 189 H UNK 0 4.718 5.027 3.757 0.00 0.00 H+0 HETATM 190 H UNK 0 4.983 7.684 5.582 0.00 0.00 H+0 HETATM 191 H UNK 0 6.624 7.182 5.077 0.00 0.00 H+0 HETATM 192 H UNK 0 4.713 5.188 -1.445 0.00 0.00 H+0 HETATM 193 H UNK 0 1.833 4.768 -1.836 0.00 0.00 H+0 HETATM 194 H UNK 0 3.941 5.807 -3.696 0.00 0.00 H+0 HETATM 195 H UNK 0 2.611 4.879 -4.452 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.538 5.728 -3.696 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.092 7.520 -3.035 0.00 0.00 H+0 HETATM 198 H UNK 0 0.093 9.521 -3.827 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.626 9.310 -4.505 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.345 9.789 -2.840 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.825 8.591 -1.164 0.00 0.00 H+0 HETATM 202 H UNK 0 0.699 7.931 -1.814 0.00 0.00 H+0 HETATM 203 H UNK 0 0.367 6.096 -0.549 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.870 5.601 -1.747 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.319 6.538 -0.258 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.803 7.952 -5.732 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.049 4.696 -6.868 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.202 2.730 -5.583 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.806 3.663 -5.061 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.721 3.385 -7.965 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.628 2.253 -7.197 0.00 0.00 H+0 HETATM 212 H UNK 0 0.187 5.182 -9.459 0.00 0.00 H+0 HETATM 213 H UNK 0 0.903 3.541 -9.378 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.351 5.978 -4.341 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.913 2.562 -3.345 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.663 1.774 -1.842 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.775 2.936 -2.567 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.366 4.892 -1.801 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.799 2.767 -0.335 0.00 0.00 H+0 HETATM 220 H UNK 0 -2.601 4.519 -0.263 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.168 3.602 -1.809 0.00 0.00 H+0 HETATM 222 H UNK 0 -4.438 3.704 0.859 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.844 3.038 -0.015 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.578 4.862 0.150 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.070 2.114 -5.279 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.285 -1.214 -3.739 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.501 -2.533 -5.871 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.588 -1.312 -6.515 0.00 0.00 H+0 HETATM 229 H UNK 0 -6.355 -1.943 -4.717 0.00 0.00 H+0 HETATM 230 H UNK 0 -5.022 -3.816 -6.617 0.00 0.00 H+0 HETATM 231 H UNK 0 -6.298 -4.431 -5.557 0.00 0.00 H+0 HETATM 232 H UNK 0 -6.607 -3.014 -6.712 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.315 -4.404 -3.877 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.873 -3.392 -3.668 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.372 -2.895 -2.846 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.542 0.354 -6.211 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.272 -0.096 -3.621 0.00 0.00 H+0 HETATM 238 H UNK 0 1.871 0.441 -4.503 0.00 0.00 H+0 HETATM 239 H UNK 0 0.679 1.153 -5.642 0.00 0.00 H+0 HETATM 240 H UNK 0 2.569 0.364 -6.754 0.00 0.00 H+0 HETATM 241 H UNK 0 2.456 -1.281 -6.152 0.00 0.00 H+0 HETATM 242 H UNK 0 2.396 -1.849 -8.984 0.00 0.00 H+0 HETATM 243 H UNK 0 0.929 -2.747 -8.472 0.00 0.00 H+0 HETATM 244 H UNK 0 0.201 -2.736 -4.356 0.00 0.00 H+0 HETATM 245 H UNK 0 2.007 -0.281 -2.338 0.00 0.00 H+0 HETATM 246 H UNK 0 1.762 -2.503 -1.100 0.00 0.00 H+0 HETATM 247 H UNK 0 3.444 -2.889 -1.618 0.00 0.00 H+0 HETATM 248 H UNK 0 2.578 -0.699 0.330 0.00 0.00 H+0 HETATM 249 H UNK 0 2.844 -2.212 1.952 0.00 0.00 H+0 HETATM 250 H UNK 0 2.832 -3.507 0.610 0.00 0.00 H+0 HETATM 251 H UNK 0 4.329 -2.872 1.282 0.00 0.00 H+0 HETATM 252 H UNK 0 4.826 -0.048 -0.692 0.00 0.00 H+0 HETATM 253 H UNK 0 4.889 -0.620 0.967 0.00 0.00 H+0 HETATM 254 H UNK 0 5.447 -1.753 -0.257 0.00 0.00 H+0 HETATM 255 H UNK 0 4.745 -1.535 -2.511 0.00 0.00 H+0 HETATM 256 H UNK 0 4.339 1.918 -4.769 0.00 0.00 H+0 HETATM 257 H UNK 0 6.586 1.701 -4.390 0.00 0.00 H+0 HETATM 258 H UNK 0 6.415 3.777 -2.309 0.00 0.00 H+0 HETATM 259 H UNK 0 7.127 3.821 -3.919 0.00 0.00 H+0 HETATM 260 H UNK 0 5.367 3.985 -3.834 0.00 0.00 H+0 HETATM 261 H UNK 0 6.306 1.693 -1.333 0.00 0.00 H+0 HETATM 262 H UNK 0 7.760 1.578 -2.311 0.00 0.00 H+0 HETATM 263 H UNK 0 6.571 0.253 -2.326 0.00 0.00 H+0 HETATM 264 H UNK 0 3.423 1.401 -1.972 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.496 4.387 4.322 0.00 0.00 H+0 HETATM 266 H UNK 0 -1.344 2.896 5.882 0.00 0.00 H+0 HETATM 267 H UNK 0 -1.716 4.638 6.383 0.00 0.00 H+0 HETATM 268 H UNK 0 -3.034 3.453 6.296 0.00 0.00 H+0 HETATM 269 H UNK 0 -2.375 6.145 3.692 0.00 0.00 H+0 HETATM 270 H UNK 0 -1.096 5.901 4.891 0.00 0.00 H+0 HETATM 271 H UNK 0 -0.921 5.157 3.188 0.00 0.00 H+0 CONECT 1 2 126 127 128 CONECT 2 1 3 129 130 CONECT 3 2 4 131 132 CONECT 4 3 5 133 134 CONECT 5 4 6 135 136 CONECT 6 5 7 137 138 CONECT 7 6 8 139 140 CONECT 8 7 9 10 141 CONECT 9 8 142 CONECT 10 8 11 143 144 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 145 CONECT 14 13 15 19 146 CONECT 15 14 16 147 148 CONECT 16 15 17 18 149 CONECT 17 16 150 151 152 CONECT 18 16 153 154 155 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 156 CONECT 22 21 23 28 157 CONECT 23 22 24 158 159 CONECT 24 23 25 160 161 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 162 CONECT 28 22 29 30 CONECT 29 28 CONECT 30 28 31 163 CONECT 31 30 32 37 164 CONECT 32 31 33 165 166 CONECT 33 32 34 167 168 CONECT 34 33 35 36 CONECT 35 34 169 170 CONECT 36 34 CONECT 37 31 38 39 CONECT 38 37 CONECT 39 37 40 171 CONECT 40 39 41 123 172 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 173 CONECT 44 43 45 49 174 CONECT 45 44 46 175 176 CONECT 46 45 47 48 177 CONECT 47 46 178 179 180 CONECT 48 46 181 182 183 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 52 184 CONECT 52 51 53 58 185 CONECT 53 52 54 186 187 CONECT 54 53 55 188 189 CONECT 55 54 56 57 CONECT 56 55 190 191 CONECT 57 55 CONECT 58 52 59 60 CONECT 59 58 CONECT 60 58 61 192 CONECT 61 60 62 121 193 CONECT 62 61 63 194 195 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 71 196 CONECT 67 66 68 69 197 CONECT 68 67 198 199 200 CONECT 69 67 70 201 202 CONECT 70 69 203 204 205 CONECT 71 66 72 206 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 80 207 CONECT 75 74 76 208 209 CONECT 76 75 77 210 211 CONECT 77 76 78 79 CONECT 78 77 212 213 CONECT 79 77 CONECT 80 74 81 214 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 88 215 CONECT 84 83 85 216 217 CONECT 85 84 86 87 218 CONECT 86 85 219 220 221 CONECT 87 85 222 223 224 CONECT 88 83 89 225 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 96 226 CONECT 92 91 93 227 228 CONECT 93 92 94 95 229 CONECT 94 93 230 231 232 CONECT 95 93 233 234 235 CONECT 96 91 97 236 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 105 237 CONECT 100 99 101 238 239 CONECT 101 100 102 240 241 CONECT 102 101 103 104 CONECT 103 102 242 243 CONECT 104 102 CONECT 105 99 106 244 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 109 113 245 CONECT 109 108 110 246 247 CONECT 110 109 111 112 248 CONECT 111 110 249 250 251 CONECT 112 110 252 253 254 CONECT 113 108 114 255 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 117 120 256 CONECT 117 116 118 119 257 CONECT 118 117 258 259 260 CONECT 119 117 261 262 263 CONECT 120 116 121 264 CONECT 121 120 122 61 CONECT 122 121 CONECT 123 40 124 125 265 CONECT 124 123 266 267 268 CONECT 125 123 269 270 271 CONECT 126 1 CONECT 127 1 CONECT 128 1 CONECT 129 2 CONECT 130 2 CONECT 131 3 CONECT 132 3 CONECT 133 4 CONECT 134 4 CONECT 135 5 CONECT 136 5 CONECT 137 6 CONECT 138 6 CONECT 139 7 CONECT 140 7 CONECT 141 8 CONECT 142 9 CONECT 143 10 CONECT 144 10 CONECT 145 13 CONECT 146 14 CONECT 147 15 CONECT 148 15 CONECT 149 16 CONECT 150 17 CONECT 151 17 CONECT 152 17 CONECT 153 18 CONECT 154 18 CONECT 155 18 CONECT 156 21 CONECT 157 22 CONECT 158 23 CONECT 159 23 CONECT 160 24 CONECT 161 24 CONECT 162 27 CONECT 163 30 CONECT 164 31 CONECT 165 32 CONECT 166 32 CONECT 167 33 CONECT 168 33 CONECT 169 35 CONECT 170 35 CONECT 171 39 CONECT 172 40 CONECT 173 43 CONECT 174 44 CONECT 175 45 CONECT 176 45 CONECT 177 46 CONECT 178 47 CONECT 179 47 CONECT 180 47 CONECT 181 48 CONECT 182 48 CONECT 183 48 CONECT 184 51 CONECT 185 52 CONECT 186 53 CONECT 187 53 CONECT 188 54 CONECT 189 54 CONECT 190 56 CONECT 191 56 CONECT 192 60 CONECT 193 61 CONECT 194 62 CONECT 195 62 CONECT 196 66 CONECT 197 67 CONECT 198 68 CONECT 199 68 CONECT 200 68 CONECT 201 69 CONECT 202 69 CONECT 203 70 CONECT 204 70 CONECT 205 70 CONECT 206 71 CONECT 207 74 CONECT 208 75 CONECT 209 75 CONECT 210 76 CONECT 211 76 CONECT 212 78 CONECT 213 78 CONECT 214 80 CONECT 215 83 CONECT 216 84 CONECT 217 84 CONECT 218 85 CONECT 219 86 CONECT 220 86 CONECT 221 86 CONECT 222 87 CONECT 223 87 CONECT 224 87 CONECT 225 88 CONECT 226 91 CONECT 227 92 CONECT 228 92 CONECT 229 93 CONECT 230 94 CONECT 231 94 CONECT 232 94 CONECT 233 95 CONECT 234 95 CONECT 235 95 CONECT 236 96 CONECT 237 99 CONECT 238 100 CONECT 239 100 CONECT 240 101 CONECT 241 101 CONECT 242 103 CONECT 243 103 CONECT 244 105 CONECT 245 108 CONECT 246 109 CONECT 247 109 CONECT 248 110 CONECT 249 111 CONECT 250 111 CONECT 251 111 CONECT 252 112 CONECT 253 112 CONECT 254 112 CONECT 255 113 CONECT 256 116 CONECT 257 117 CONECT 258 118 CONECT 259 118 CONECT 260 118 CONECT 261 119 CONECT 262 119 CONECT 263 119 CONECT 264 120 CONECT 265 123 CONECT 266 124 CONECT 267 124 CONECT 268 124 CONECT 269 125 CONECT 270 125 CONECT 271 125 MASTER 0 0 0 0 0 0 0 0 271 0 542 0 END SMILES for NP0011786 (Xantholysin A)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)OC1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0011786 (Xantholysin A)InChI=1S/C84H146N18O23/c1-18-20-21-22-23-24-50(103)40-66(108)89-56(35-42(3)4)76(116)94-55(29-34-67(109)110)71(111)90-53(27-32-64(87)106)74(114)100-68(47(13)14)82(122)97-60(39-46(11)12)79(119)92-52(26-31-63(86)105)73(113)99-61-41-125-84(124)70(49(17)19-2)102-75(115)54(28-33-65(88)107)93-77(117)57(36-43(5)6)96-80(120)58(37-44(7)8)95-72(112)51(25-30-62(85)104)91-78(118)59(38-45(9)10)98-83(123)69(48(15)16)101-81(61)121/h42-61,68-70,103H,18-41H2,1-17H3,(H2,85,104)(H2,86,105)(H2,87,106)(H2,88,107)(H,89,108)(H,90,111)(H,91,118)(H,92,119)(H,93,117)(H,94,116)(H,95,112)(H,96,120)(H,97,122)(H,98,123)(H,99,113)(H,100,114)(H,101,121)(H,102,115)(H,109,110)/t49-,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,68+,69+,70-/m1/s1 3D Structure for NP0011786 (Xantholysin A) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C84H146N18O23 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1776.1950 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1775.08082 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(3R,6R,9R,12R,15S,18R,21S,24S)-3-[(2R)-butan-2-yl]-6,15-bis(2-carbamoylethyl)-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(3R,6R,9R,12R,15S,18R,21S,24S)-3-[(2R)-butan-2-yl]-6,15-bis(2-carbamoylethyl)-21-isopropyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC1COC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC1=O)C(C)C)C(C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H146N18O23/c1-18-20-21-22-23-24-50(103)40-66(108)89-56(35-42(3)4)76(116)94-55(29-34-67(109)110)71(111)90-53(27-32-64(87)106)74(114)100-68(47(13)14)82(122)97-60(39-46(11)12)79(119)92-52(26-31-63(86)105)73(113)99-61-41-125-84(124)70(49(17)19-2)102-75(115)54(28-33-65(88)107)93-77(117)57(36-43(5)6)96-80(120)58(37-44(7)8)95-72(112)51(25-30-62(85)104)91-78(118)59(38-45(9)10)98-83(123)69(48(15)16)101-81(61)121/h42-61,68-70,103H,18-41H2,1-17H3,(H2,85,104)(H2,86,105)(H2,87,106)(H2,88,107)(H,89,108)(H,90,111)(H,91,118)(H,92,119)(H,93,117)(H,94,116)(H,95,112)(H,96,120)(H,97,122)(H,98,123)(H,99,113)(H,100,114)(H,101,121)(H,102,115)(H,109,110) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CNAFSPBMMDALIS-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024694 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145720589 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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