Showing NP-Card for ECO-02301 (NP0005823)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:58:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ECO-02301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | ECO-02301 is found in Streptomyces and Streptomyces aizunensis. ECO-02301 was first documented in 2005 (PMID: 15844935). Based on a literature review very few articles have been published on ECO-02301. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005823 (ECO-02301)
Mrv1652307012118053D
200201 0 0 0 0 999 V2000
3.2110 -1.6266 7.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -2.3387 8.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0422 -1.4314 8.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.9228 8.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9893 -1.7670 7.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.8904 7.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5241 0.3688 6.4727 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5496 1.3072 5.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 1.6696 4.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 2.5452 3.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 2.7176 2.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 3.4656 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 3.3783 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 3.9534 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 3.6506 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 4.0703 -2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 3.6460 -3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 3.9763 -4.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1311 5.1366 -5.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 3.0081 -5.8812 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1036 2.7615 -6.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 1.6944 -5.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6512 0.9353 -4.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 1.5714 -5.9616 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8412 0.0630 -6.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 1.8319 -4.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 0.8899 -4.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 0.8332 -2.7262 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9900 -0.2960 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9069 -1.4931 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 -2.6869 -2.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -3.6319 -3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -4.8729 -3.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 -5.6266 -4.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 -6.8588 -5.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -7.4458 -6.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 -8.6205 -6.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -8.9557 -8.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -10.1344 -8.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 -8.1609 -8.9084 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5318 -7.3069 -9.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 -6.1023 -9.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -5.5301 -7.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -5.4202 -10.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5791 -6.0009 -11.4254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9740 -7.4086 -10.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 -8.3835 -11.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -1.2779 6.9751 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7759 -1.9514 8.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -2.3059 5.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 -3.3359 6.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -2.1361 4.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9232 -3.2385 3.7370 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5148 -3.2116 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -2.8555 3.7262 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1933 -3.8826 2.9378 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0898 -5.1143 3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6104 -3.5400 2.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7168 -2.2583 1.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0582 -2.0238 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9768 -2.3737 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 -1.6605 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 -1.8603 -1.0421 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8061 -2.3137 -0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1726 -2.5426 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -1.2022 -0.0961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6270 -1.5377 0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9547 -1.8102 -1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -0.2428 0.7536 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4533 -0.4114 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5987 -1.3490 2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 0.9550 1.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4565 1.0234 1.6424 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8031 0.4499 2.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 2.4387 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 2.9553 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 4.2346 -0.2579 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9259 5.2372 0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0712 5.5331 1.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 6.5323 -0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6942 7.6459 0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0614 7.8939 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 8.9301 -0.3113 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8339 8.7847 -1.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5431 10.0626 -2.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9310 9.8241 -3.8858 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0673 -3.3751 8.8547 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2365 -3.9723 9.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -4.0963 7.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5178 -3.8095 6.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -3.5737 7.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9807 -3.4042 5.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -2.4054 7.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 -0.8503 8.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -1.2188 6.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4364 -2.6449 9.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -1.3144 9.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -0.4150 8.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 0.0851 5.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 0.9221 7.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 1.7226 6.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 1.1676 4.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 3.0667 4.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 2.1182 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 4.0644 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 2.7382 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 4.5727 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 2.9953 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 4.7040 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 2.9891 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 4.3563 -4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 5.3229 -6.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 3.5291 -6.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 2.9260 -5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 1.6953 -6.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 3.3626 -6.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 1.0875 -6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 1.0849 -4.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 2.1502 -6.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 -0.1216 -6.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -0.4637 -5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 -0.1999 -7.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 2.7792 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -0.0720 -4.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 0.6985 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 1.7617 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 0.0324 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 -0.4354 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -1.4050 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -2.9279 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -3.2767 -4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1142 -5.3294 -3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -5.0843 -5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 -7.4360 -4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -6.7575 -7.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 -9.3121 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -9.1860 -9.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -5.6953 -7.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -4.3257 -10.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -5.6594 -9.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -5.4758 -11.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -6.0180 -12.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 -0.4468 6.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -1.5461 9.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -1.7263 8.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 -3.0116 8.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -2.1830 4.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -1.1414 4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -4.2180 4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -4.1192 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -2.6482 4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4514 -1.9260 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 -4.0550 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8794 -5.0538 4.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 -4.3334 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 -3.4519 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3465 -1.3890 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5938 -2.0607 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3317 -3.0986 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -0.9424 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -2.5357 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 -0.8318 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 -3.2582 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -3.4649 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -0.2769 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5585 -0.9578 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 -2.3159 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -1.2000 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 0.4939 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -0.0089 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 -0.7827 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 -2.2669 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 1.3298 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 1.5880 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 0.4925 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 0.7955 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 3.0308 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 2.2182 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 4.7693 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 4.0861 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 4.9741 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 5.5229 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 6.8579 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 6.3220 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7321 7.4186 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 7.9234 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 9.7736 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 9.2201 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 7.9900 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 8.5647 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 10.2964 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 10.9071 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 9.6008 -3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 10.6653 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 -3.4804 9.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -4.8148 8.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -5.1940 7.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -4.3884 5.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -4.3704 7.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -4.1938 5.5584 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 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
6 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 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
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
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 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
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
4 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
91 2 1 0 0 0 0
46 41 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
2 96 1 1 0 0 0
4 97 1 1 0 0 0
6 98 1 1 0 0 0
7 99 1 0 0 0 0
7100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
17110 1 0 0 0 0
18111 1 1 0 0 0
19112 1 0 0 0 0
20113 1 6 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
22117 1 6 0 0 0
23118 1 0 0 0 0
24119 1 6 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
26123 1 0 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
28126 1 0 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
30129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 0 0 0 0
33132 1 0 0 0 0
34133 1 0 0 0 0
35134 1 0 0 0 0
36135 1 0 0 0 0
37136 1 0 0 0 0
40137 1 0 0 0 0
43138 1 0 0 0 0
44139 1 0 0 0 0
44140 1 0 0 0 0
45141 1 0 0 0 0
45142 1 0 0 0 0
48143 1 6 0 0 0
49144 1 0 0 0 0
49145 1 0 0 0 0
49146 1 0 0 0 0
52147 1 0 0 0 0
52148 1 0 0 0 0
53149 1 1 0 0 0
54150 1 0 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
56153 1 6 0 0 0
57154 1 0 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
59157 1 1 0 0 0
60158 1 0 0 0 0
61159 1 0 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
63162 1 0 0 0 0
64163 1 1 0 0 0
65164 1 0 0 0 0
66165 1 0 0 0 0
66166 1 0 0 0 0
67167 1 1 0 0 0
68168 1 0 0 0 0
69169 1 0 0 0 0
69170 1 0 0 0 0
70171 1 6 0 0 0
71172 1 0 0 0 0
72173 1 0 0 0 0
72174 1 0 0 0 0
73175 1 6 0 0 0
74176 1 0 0 0 0
75177 1 0 0 0 0
76178 1 0 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
78181 1 1 0 0 0
79182 1 0 0 0 0
80183 1 0 0 0 0
80184 1 0 0 0 0
81185 1 1 0 0 0
82186 1 0 0 0 0
83187 1 0 0 0 0
83188 1 0 0 0 0
84189 1 0 0 0 0
84190 1 0 0 0 0
85191 1 0 0 0 0
85192 1 0 0 0 0
86193 1 0 0 0 0
86194 1 0 0 0 0
87195 1 1 0 0 0
88196 1 0 0 0 0
89197 1 1 0 0 0
90198 1 0 0 0 0
91199 1 1 0 0 0
92200 1 0 0 0 0
M END
3D MOL for NP0005823 (ECO-02301)
RDKit 3D
200201 0 0 0 0 0 0 0 0999 V2000
3.2110 -1.6266 7.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -2.3387 8.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0422 -1.4314 8.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.9228 8.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9893 -1.7670 7.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.8904 7.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5241 0.3688 6.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 1.3072 5.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 1.6696 4.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 2.5452 3.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 2.7176 2.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 3.4656 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 3.3783 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 3.9534 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 3.6506 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 4.0703 -2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 3.6460 -3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 3.9763 -4.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1311 5.1366 -5.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 3.0081 -5.8812 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1036 2.7615 -6.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 1.6944 -5.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6512 0.9353 -4.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 1.5714 -5.9616 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8412 0.0630 -6.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 1.8319 -4.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 0.8899 -4.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 0.8332 -2.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -0.2960 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 -1.4931 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 -2.6869 -2.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -3.6319 -3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -4.8729 -3.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 -5.6266 -4.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 -6.8588 -5.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -7.4458 -6.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 -8.6205 -6.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -8.9557 -8.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -10.1344 -8.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 -8.1609 -8.9084 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 -7.3069 -9.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 -6.1023 -9.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -5.5301 -7.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -5.4202 -10.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -6.0009 -11.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -7.4086 -10.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 -8.3835 -11.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -1.2779 6.9751 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7759 -1.9514 8.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -2.3059 5.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 -3.3359 6.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -2.1361 4.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 -3.2385 3.7370 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5148 -3.2116 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -2.8555 3.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1933 -3.8826 2.9378 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0898 -5.1143 3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6104 -3.5400 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7168 -2.2583 1.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0582 -2.0238 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9768 -2.3737 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 -1.6605 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 -1.8603 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -2.3137 -0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1726 -2.5426 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -1.2022 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -1.5377 0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9547 -1.8102 -1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -0.2428 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 -0.4114 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5987 -1.3490 2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 0.9550 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 1.0234 1.6424 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8031 0.4499 2.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 2.4387 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 2.9553 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 4.2346 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 5.2372 0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0712 5.5331 1.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 6.5323 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 7.6459 0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0614 7.8939 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 8.9301 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 8.7847 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 10.0626 -2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 9.8241 -3.8858 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -3.3751 8.8547 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2365 -3.9723 9.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -4.0963 7.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5178 -3.8095 6.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -3.5737 7.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9807 -3.4042 5.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -2.4054 7.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 -0.8503 8.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -1.2188 6.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4364 -2.6449 9.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -1.3144 9.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -0.4150 8.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 0.0851 5.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 0.9221 7.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 1.7226 6.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 1.1676 4.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 3.0667 4.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 2.1182 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 4.0644 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 2.7382 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 4.5727 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 2.9953 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 4.7040 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 2.9891 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 4.3563 -4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 5.3229 -6.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 3.5291 -6.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 2.9260 -5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 1.6953 -6.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 3.3626 -6.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 1.0875 -6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 1.0849 -4.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 2.1502 -6.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 -0.1216 -6.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -0.4637 -5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 -0.1999 -7.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 2.7792 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -0.0720 -4.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 0.6985 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 1.7617 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 0.0324 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 -0.4354 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -1.4050 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -2.9279 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -3.2767 -4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1142 -5.3294 -3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -5.0843 -5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 -7.4360 -4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -6.7575 -7.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 -9.3121 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -9.1860 -9.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -5.6953 -7.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -4.3257 -10.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -5.6594 -9.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -5.4758 -11.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -6.0180 -12.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 -0.4468 6.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -1.5461 9.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -1.7263 8.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 -3.0116 8.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -2.1830 4.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -1.1414 4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -4.2180 4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -4.1192 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -2.6482 4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4514 -1.9260 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 -4.0550 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8794 -5.0538 4.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 -4.3334 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 -3.4519 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3465 -1.3890 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5938 -2.0607 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3317 -3.0986 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -0.9424 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -2.5357 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 -0.8318 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 -3.2582 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -3.4649 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -0.2769 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5585 -0.9578 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 -2.3159 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -1.2000 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 0.4939 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -0.0089 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 -0.7827 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 -2.2669 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 1.3298 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 1.5880 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 0.4925 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 0.7955 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 3.0308 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 2.2182 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 4.7693 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 4.0861 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 4.9741 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 5.5229 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 6.8579 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 6.3220 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7321 7.4186 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 7.9234 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 9.7736 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 9.2201 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 7.9900 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 8.5647 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 10.2964 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 10.9071 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 9.6008 -3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 10.6653 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 -3.4804 9.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -4.8148 8.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -5.1940 7.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -4.3884 5.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -4.3704 7.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -4.1938 5.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
6 48 1 0
48 49 1 0
48 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
4 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
91 2 1 0
46 41 1 0
1 93 1 0
1 94 1 0
1 95 1 0
2 96 1 1
4 97 1 1
6 98 1 1
7 99 1 0
7100 1 0
8101 1 0
9102 1 0
10103 1 0
11104 1 0
12105 1 0
13106 1 0
14107 1 0
15108 1 0
16109 1 0
17110 1 0
18111 1 1
19112 1 0
20113 1 6
21114 1 0
21115 1 0
21116 1 0
22117 1 6
23118 1 0
24119 1 6
25120 1 0
25121 1 0
25122 1 0
26123 1 0
27124 1 0
28125 1 0
28126 1 0
29127 1 0
29128 1 0
30129 1 0
31130 1 0
32131 1 0
33132 1 0
34133 1 0
35134 1 0
36135 1 0
37136 1 0
40137 1 0
43138 1 0
44139 1 0
44140 1 0
45141 1 0
45142 1 0
48143 1 6
49144 1 0
49145 1 0
49146 1 0
52147 1 0
52148 1 0
53149 1 1
54150 1 0
55151 1 0
55152 1 0
56153 1 6
57154 1 0
58155 1 0
58156 1 0
59157 1 1
60158 1 0
61159 1 0
62160 1 0
63161 1 0
63162 1 0
64163 1 1
65164 1 0
66165 1 0
66166 1 0
67167 1 1
68168 1 0
69169 1 0
69170 1 0
70171 1 6
71172 1 0
72173 1 0
72174 1 0
73175 1 6
74176 1 0
75177 1 0
76178 1 0
77179 1 0
77180 1 0
78181 1 1
79182 1 0
80183 1 0
80184 1 0
81185 1 1
82186 1 0
83187 1 0
83188 1 0
84189 1 0
84190 1 0
85191 1 0
85192 1 0
86193 1 0
86194 1 0
87195 1 1
88196 1 0
89197 1 1
90198 1 0
91199 1 1
92200 1 0
M END
3D SDF for NP0005823 (ECO-02301)
Mrv1652307012118053D
200201 0 0 0 0 999 V2000
3.2110 -1.6266 7.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -2.3387 8.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0422 -1.4314 8.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.9228 8.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9893 -1.7670 7.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.8904 7.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5241 0.3688 6.4727 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5496 1.3072 5.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 1.6696 4.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 2.5452 3.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 2.7176 2.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 3.4656 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 3.3783 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 3.9534 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 3.6506 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 4.0703 -2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 3.6460 -3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 3.9763 -4.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1311 5.1366 -5.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 3.0081 -5.8812 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1036 2.7615 -6.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 1.6944 -5.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6512 0.9353 -4.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 1.5714 -5.9616 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8412 0.0630 -6.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 1.8319 -4.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 0.8899 -4.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 0.8332 -2.7262 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9900 -0.2960 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9069 -1.4931 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 -2.6869 -2.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -3.6319 -3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -4.8729 -3.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 -5.6266 -4.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 -6.8588 -5.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -7.4458 -6.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 -8.6205 -6.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -8.9557 -8.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -10.1344 -8.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 -8.1609 -8.9084 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5318 -7.3069 -9.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 -6.1023 -9.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -5.5301 -7.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -5.4202 -10.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5791 -6.0009 -11.4254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9740 -7.4086 -10.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 -8.3835 -11.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -1.2779 6.9751 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7759 -1.9514 8.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -2.3059 5.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 -3.3359 6.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -2.1361 4.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9232 -3.2385 3.7370 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5148 -3.2116 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -2.8555 3.7262 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1933 -3.8826 2.9378 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0898 -5.1143 3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6104 -3.5400 2.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7168 -2.2583 1.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0582 -2.0238 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9768 -2.3737 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 -1.6605 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 -1.8603 -1.0421 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8061 -2.3137 -0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1726 -2.5426 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -1.2022 -0.0961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6270 -1.5377 0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9547 -1.8102 -1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -0.2428 0.7536 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4533 -0.4114 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5987 -1.3490 2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 0.9550 1.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4565 1.0234 1.6424 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8031 0.4499 2.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 2.4387 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 2.9553 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 4.2346 -0.2579 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9259 5.2372 0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0712 5.5331 1.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 6.5323 -0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6942 7.6459 0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0614 7.8939 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 8.9301 -0.3113 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8339 8.7847 -1.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5431 10.0626 -2.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9310 9.8241 -3.8858 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0673 -3.3751 8.8547 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2365 -3.9723 9.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -4.0963 7.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5178 -3.8095 6.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -3.5737 7.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9807 -3.4042 5.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -2.4054 7.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 -0.8503 8.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -1.2188 6.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4364 -2.6449 9.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -1.3144 9.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -0.4150 8.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 0.0851 5.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 0.9221 7.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 1.7226 6.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 1.1676 4.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 3.0667 4.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 2.1182 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 4.0644 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 2.7382 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 4.5727 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 2.9953 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 4.7040 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 2.9891 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 4.3563 -4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 5.3229 -6.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 3.5291 -6.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 2.9260 -5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 1.6953 -6.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 3.3626 -6.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 1.0875 -6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 1.0849 -4.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 2.1502 -6.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 -0.1216 -6.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -0.4637 -5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 -0.1999 -7.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 2.7792 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -0.0720 -4.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 0.6985 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 1.7617 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 0.0324 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 -0.4354 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -1.4050 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -2.9279 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -3.2767 -4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1142 -5.3294 -3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -5.0843 -5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 -7.4360 -4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -6.7575 -7.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 -9.3121 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -9.1860 -9.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -5.6953 -7.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -4.3257 -10.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -5.6594 -9.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -5.4758 -11.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -6.0180 -12.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 -0.4468 6.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -1.5461 9.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -1.7263 8.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 -3.0116 8.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -2.1830 4.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -1.1414 4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -4.2180 4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -4.1192 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -2.6482 4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4514 -1.9260 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 -4.0550 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8794 -5.0538 4.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 -4.3334 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 -3.4519 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3465 -1.3890 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5938 -2.0607 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3317 -3.0986 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -0.9424 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -2.5357 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 -0.8318 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 -3.2582 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -3.4649 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -0.2769 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5585 -0.9578 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 -2.3159 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -1.2000 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 0.4939 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -0.0089 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 -0.7827 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 -2.2669 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 1.3298 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 1.5880 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 0.4925 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 0.7955 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 3.0308 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 2.2182 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 4.7693 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 4.0861 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 4.9741 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 5.5229 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 6.8579 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 6.3220 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7321 7.4186 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 7.9234 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 9.7736 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 9.2201 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 7.9900 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 8.5647 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 10.2964 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 10.9071 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 9.6008 -3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 10.6653 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 -3.4804 9.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -4.8148 8.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -5.1940 7.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -4.3884 5.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -4.3704 7.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -4.1938 5.5584 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 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
6 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 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
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
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 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
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
4 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
91 2 1 0 0 0 0
46 41 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
2 96 1 1 0 0 0
4 97 1 1 0 0 0
6 98 1 1 0 0 0
7 99 1 0 0 0 0
7100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
17110 1 0 0 0 0
18111 1 1 0 0 0
19112 1 0 0 0 0
20113 1 6 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
22117 1 6 0 0 0
23118 1 0 0 0 0
24119 1 6 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
26123 1 0 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
28126 1 0 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
30129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 0 0 0 0
33132 1 0 0 0 0
34133 1 0 0 0 0
35134 1 0 0 0 0
36135 1 0 0 0 0
37136 1 0 0 0 0
40137 1 0 0 0 0
43138 1 0 0 0 0
44139 1 0 0 0 0
44140 1 0 0 0 0
45141 1 0 0 0 0
45142 1 0 0 0 0
48143 1 6 0 0 0
49144 1 0 0 0 0
49145 1 0 0 0 0
49146 1 0 0 0 0
52147 1 0 0 0 0
52148 1 0 0 0 0
53149 1 1 0 0 0
54150 1 0 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
56153 1 6 0 0 0
57154 1 0 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
59157 1 1 0 0 0
60158 1 0 0 0 0
61159 1 0 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
63162 1 0 0 0 0
64163 1 1 0 0 0
65164 1 0 0 0 0
66165 1 0 0 0 0
66166 1 0 0 0 0
67167 1 1 0 0 0
68168 1 0 0 0 0
69169 1 0 0 0 0
69170 1 0 0 0 0
70171 1 6 0 0 0
71172 1 0 0 0 0
72173 1 0 0 0 0
72174 1 0 0 0 0
73175 1 6 0 0 0
74176 1 0 0 0 0
75177 1 0 0 0 0
76178 1 0 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
78181 1 1 0 0 0
79182 1 0 0 0 0
80183 1 0 0 0 0
80184 1 0 0 0 0
81185 1 1 0 0 0
82186 1 0 0 0 0
83187 1 0 0 0 0
83188 1 0 0 0 0
84189 1 0 0 0 0
84190 1 0 0 0 0
85191 1 0 0 0 0
85192 1 0 0 0 0
86193 1 0 0 0 0
86194 1 0 0 0 0
87195 1 1 0 0 0
88196 1 0 0 0 0
89197 1 1 0 0 0
90198 1 0 0 0 0
91199 1 1 0 0 0
92200 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005823
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C(=O)C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46-,47-,48+,49-,50+,51-,52-,53-,54-,55-,56-,57+,58-,59+,63+,66-,67+,68+,69+,70+/m1/s1
> <INCHI_KEY>
NLVFTSADLUSKGV-PJVYZREHSA-N
> <FORMULA>
C70H108N2O20
> <MOLECULAR_WEIGHT>
1297.628
> <EXACT_MASS>
1296.749543886
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
200
> <JCHEM_AVERAGE_POLARIZABILITY>
145.1915627762648
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E,8E,12E,14R,15R,16S,17S,18E,20E,22E,24E,26E,30S,33R,35R,37S,38E,41R,43R,45S,47S,48E,51S,53R)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-14,16,30-trimethyl-31-oxo-29-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide
> <ALOGPS_LOGP>
3.40
> <JCHEM_LOGP>
-0.48637762328758444
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.220727439750064
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.987797022167559
> <JCHEM_PKA_STRONGEST_BASIC>
9.956891856846164
> <JCHEM_POLAR_SURFACE_AREA>
411.1700000000001
> <JCHEM_REFRACTIVITY>
369.2289999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,12E,14R,15R,16S,17S,18E,20E,22E,24E,26E,30S,33R,35R,37S,38E,41R,43R,45S,47S,48E,51S,53R)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-14,16,30-trimethyl-31-oxo-29-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005823 (ECO-02301)
RDKit 3D
200201 0 0 0 0 0 0 0 0999 V2000
3.2110 -1.6266 7.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -2.3387 8.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0422 -1.4314 8.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.9228 8.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9893 -1.7670 7.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.8904 7.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5241 0.3688 6.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 1.3072 5.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 1.6696 4.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 2.5452 3.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 2.7176 2.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 3.4656 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 3.3783 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 3.9534 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 3.6506 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 4.0703 -2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 3.6460 -3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 3.9763 -4.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1311 5.1366 -5.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 3.0081 -5.8812 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1036 2.7615 -6.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 1.6944 -5.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6512 0.9353 -4.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 1.5714 -5.9616 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8412 0.0630 -6.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 1.8319 -4.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 0.8899 -4.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 0.8332 -2.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -0.2960 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 -1.4931 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 -2.6869 -2.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -3.6319 -3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -4.8729 -3.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 -5.6266 -4.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 -6.8588 -5.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -7.4458 -6.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 -8.6205 -6.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -8.9557 -8.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -10.1344 -8.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 -8.1609 -8.9084 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 -7.3069 -9.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 -6.1023 -9.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -5.5301 -7.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -5.4202 -10.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -6.0009 -11.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -7.4086 -10.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 -8.3835 -11.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -1.2779 6.9751 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7759 -1.9514 8.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -2.3059 5.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 -3.3359 6.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -2.1361 4.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 -3.2385 3.7370 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5148 -3.2116 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -2.8555 3.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1933 -3.8826 2.9378 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0898 -5.1143 3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6104 -3.5400 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7168 -2.2583 1.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0582 -2.0238 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9768 -2.3737 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 -1.6605 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 -1.8603 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -2.3137 -0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1726 -2.5426 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -1.2022 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -1.5377 0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9547 -1.8102 -1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -0.2428 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 -0.4114 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5987 -1.3490 2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 0.9550 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 1.0234 1.6424 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8031 0.4499 2.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 2.4387 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 2.9553 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 4.2346 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 5.2372 0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0712 5.5331 1.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 6.5323 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 7.6459 0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0614 7.8939 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 8.9301 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 8.7847 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 10.0626 -2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 9.8241 -3.8858 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -3.3751 8.8547 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2365 -3.9723 9.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -4.0963 7.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5178 -3.8095 6.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -3.5737 7.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9807 -3.4042 5.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -2.4054 7.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 -0.8503 8.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -1.2188 6.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4364 -2.6449 9.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -1.3144 9.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -0.4150 8.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 0.0851 5.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 0.9221 7.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 1.7226 6.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 1.1676 4.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 3.0667 4.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 2.1182 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 4.0644 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 2.7382 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 4.5727 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 2.9953 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 4.7040 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 2.9891 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 4.3563 -4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 5.3229 -6.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 3.5291 -6.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 2.9260 -5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 1.6953 -6.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 3.3626 -6.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 1.0875 -6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 1.0849 -4.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 2.1502 -6.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 -0.1216 -6.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -0.4637 -5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 -0.1999 -7.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 2.7792 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -0.0720 -4.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 0.6985 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 1.7617 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 0.0324 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 -0.4354 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -1.4050 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -2.9279 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -3.2767 -4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1142 -5.3294 -3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -5.0843 -5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 -7.4360 -4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -6.7575 -7.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 -9.3121 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -9.1860 -9.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -5.6953 -7.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -4.3257 -10.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -5.6594 -9.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -5.4758 -11.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -6.0180 -12.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 -0.4468 6.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -1.5461 9.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -1.7263 8.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 -3.0116 8.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -2.1830 4.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -1.1414 4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -4.2180 4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -4.1192 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -2.6482 4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4514 -1.9260 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 -4.0550 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8794 -5.0538 4.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 -4.3334 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 -3.4519 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3465 -1.3890 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5938 -2.0607 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3317 -3.0986 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -0.9424 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -2.5357 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 -0.8318 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 -3.2582 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -3.4649 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -0.2769 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5585 -0.9578 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 -2.3159 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -1.2000 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 0.4939 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -0.0089 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 -0.7827 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 -2.2669 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 1.3298 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 1.5880 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 0.4925 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 0.7955 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 3.0308 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 2.2182 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 4.7693 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 4.0861 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 4.9741 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 5.5229 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 6.8579 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 6.3220 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7321 7.4186 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 7.9234 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 9.7736 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 9.2201 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 7.9900 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 8.5647 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 10.2964 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 10.9071 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 9.6008 -3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 10.6653 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 -3.4804 9.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -4.8148 8.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -5.1940 7.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -4.3884 5.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -4.3704 7.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -4.1938 5.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
6 48 1 0
48 49 1 0
48 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
4 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
91 2 1 0
46 41 1 0
1 93 1 0
1 94 1 0
1 95 1 0
2 96 1 1
4 97 1 1
6 98 1 1
7 99 1 0
7100 1 0
8101 1 0
9102 1 0
10103 1 0
11104 1 0
12105 1 0
13106 1 0
14107 1 0
15108 1 0
16109 1 0
17110 1 0
18111 1 1
19112 1 0
20113 1 6
21114 1 0
21115 1 0
21116 1 0
22117 1 6
23118 1 0
24119 1 6
25120 1 0
25121 1 0
25122 1 0
26123 1 0
27124 1 0
28125 1 0
28126 1 0
29127 1 0
29128 1 0
30129 1 0
31130 1 0
32131 1 0
33132 1 0
34133 1 0
35134 1 0
36135 1 0
37136 1 0
40137 1 0
43138 1 0
44139 1 0
44140 1 0
45141 1 0
45142 1 0
48143 1 6
49144 1 0
49145 1 0
49146 1 0
52147 1 0
52148 1 0
53149 1 1
54150 1 0
55151 1 0
55152 1 0
56153 1 6
57154 1 0
58155 1 0
58156 1 0
59157 1 1
60158 1 0
61159 1 0
62160 1 0
63161 1 0
63162 1 0
64163 1 1
65164 1 0
66165 1 0
66166 1 0
67167 1 1
68168 1 0
69169 1 0
69170 1 0
70171 1 6
71172 1 0
72173 1 0
72174 1 0
73175 1 6
74176 1 0
75177 1 0
76178 1 0
77179 1 0
77180 1 0
78181 1 1
79182 1 0
80183 1 0
80184 1 0
81185 1 1
82186 1 0
83187 1 0
83188 1 0
84189 1 0
84190 1 0
85191 1 0
85192 1 0
86193 1 0
86194 1 0
87195 1 1
88196 1 0
89197 1 1
90198 1 0
91199 1 1
92200 1 0
M END
PDB for NP0005823 (ECO-02301)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 3.211 -1.627 7.370 0.00 0.00 C+0 HETATM 2 C UNK 0 2.018 -2.339 8.043 0.00 0.00 C+0 HETATM 3 O UNK 0 1.042 -1.431 8.158 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.271 -1.923 8.489 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.989 -1.767 7.367 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.961 -0.890 7.146 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.524 0.369 6.473 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.550 1.307 5.973 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.404 1.670 4.697 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.169 2.545 3.837 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.677 2.718 2.628 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.085 3.466 1.494 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.221 3.378 0.470 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.235 3.953 -0.827 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.175 3.651 -1.578 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.907 4.070 -2.916 0.00 0.00 C+0 HETATM 17 C UNK 0 0.236 3.646 -3.470 0.00 0.00 C+0 HETATM 18 C UNK 0 0.658 3.976 -4.803 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.131 5.137 -5.172 0.00 0.00 O+0 HETATM 20 C UNK 0 0.432 3.008 -5.881 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.104 2.761 -6.032 0.00 0.00 C+0 HETATM 22 C UNK 0 1.076 1.694 -5.918 0.00 0.00 C+0 HETATM 23 O UNK 0 0.651 0.935 -4.760 0.00 0.00 O+0 HETATM 24 C UNK 0 2.563 1.571 -5.962 0.00 0.00 C+0 HETATM 25 C UNK 0 2.841 0.063 -6.242 0.00 0.00 C+0 HETATM 26 C UNK 0 3.205 1.832 -4.615 0.00 0.00 C+0 HETATM 27 C UNK 0 3.880 0.890 -4.014 0.00 0.00 C+0 HETATM 28 C UNK 0 4.595 0.833 -2.726 0.00 0.00 C+0 HETATM 29 C UNK 0 3.990 -0.296 -1.842 0.00 0.00 C+0 HETATM 30 C UNK 0 3.907 -1.493 -2.666 0.00 0.00 C+0 HETATM 31 C UNK 0 4.426 -2.687 -2.592 0.00 0.00 C+0 HETATM 32 C UNK 0 4.113 -3.632 -3.635 0.00 0.00 C+0 HETATM 33 C UNK 0 4.489 -4.873 -3.781 0.00 0.00 C+0 HETATM 34 C UNK 0 4.039 -5.627 -4.933 0.00 0.00 C+0 HETATM 35 C UNK 0 4.288 -6.859 -5.257 0.00 0.00 C+0 HETATM 36 C UNK 0 3.732 -7.446 -6.499 0.00 0.00 C+0 HETATM 37 C UNK 0 3.898 -8.620 -6.951 0.00 0.00 C+0 HETATM 38 C UNK 0 3.204 -8.956 -8.259 0.00 0.00 C+0 HETATM 39 O UNK 0 3.562 -10.134 -8.583 0.00 0.00 O+0 HETATM 40 N UNK 0 2.406 -8.161 -8.908 0.00 0.00 N+0 HETATM 41 C UNK 0 1.532 -7.307 -9.635 0.00 0.00 C+0 HETATM 42 C UNK 0 1.155 -6.102 -9.131 0.00 0.00 C+0 HETATM 43 O UNK 0 1.498 -5.530 -7.963 0.00 0.00 O+0 HETATM 44 C UNK 0 0.231 -5.420 -10.089 0.00 0.00 C+0 HETATM 45 C UNK 0 0.579 -6.001 -11.425 0.00 0.00 C+0 HETATM 46 C UNK 0 0.974 -7.409 -10.952 0.00 0.00 C+0 HETATM 47 O UNK 0 0.766 -8.383 -11.727 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.348 -1.278 6.975 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.776 -1.951 8.339 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.650 -2.306 5.947 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.278 -3.336 6.264 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.237 -2.136 4.553 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.923 -3.239 3.737 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.515 -3.212 2.391 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.418 -2.856 3.726 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.193 -3.883 2.938 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.090 -5.114 3.564 0.00 0.00 O+0 HETATM 58 C UNK 0 -7.610 -3.540 2.654 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.717 -2.258 1.848 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.058 -2.024 1.600 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.977 -2.374 0.581 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.903 -1.661 0.269 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.227 -1.860 -1.042 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.806 -2.314 -0.818 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.173 -2.543 -2.060 0.00 0.00 O+0 HETATM 66 C UNK 0 -3.064 -1.202 -0.096 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.627 -1.538 0.184 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.955 -1.810 -1.022 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.011 -0.243 0.754 0.00 0.00 C+0 HETATM 70 C UNK 0 0.453 -0.411 1.089 0.00 0.00 C+0 HETATM 71 O UNK 0 0.599 -1.349 2.061 0.00 0.00 O+0 HETATM 72 C UNK 0 1.015 0.955 1.317 0.00 0.00 C+0 HETATM 73 C UNK 0 2.457 1.023 1.642 0.00 0.00 C+0 HETATM 74 O UNK 0 2.803 0.450 2.801 0.00 0.00 O+0 HETATM 75 C UNK 0 2.985 2.439 1.517 0.00 0.00 C+0 HETATM 76 C UNK 0 2.879 2.955 0.293 0.00 0.00 C+0 HETATM 77 C UNK 0 3.244 4.235 -0.258 0.00 0.00 C+0 HETATM 78 C UNK 0 3.926 5.237 0.605 0.00 0.00 C+0 HETATM 79 O UNK 0 3.071 5.533 1.691 0.00 0.00 O+0 HETATM 80 C UNK 0 3.954 6.532 -0.215 0.00 0.00 C+0 HETATM 81 C UNK 0 4.694 7.646 0.467 0.00 0.00 C+0 HETATM 82 O UNK 0 4.061 7.894 1.732 0.00 0.00 O+0 HETATM 83 C UNK 0 4.410 8.930 -0.311 0.00 0.00 C+0 HETATM 84 C UNK 0 4.834 8.785 -1.729 0.00 0.00 C+0 HETATM 85 C UNK 0 4.543 10.063 -2.503 0.00 0.00 C+0 HETATM 86 N UNK 0 4.931 9.824 -3.886 0.00 0.00 N+0 HETATM 87 C UNK 0 -0.067 -3.375 8.855 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.236 -3.972 9.295 0.00 0.00 O+0 HETATM 89 C UNK 0 0.392 -4.096 7.561 0.00 0.00 C+0 HETATM 90 O UNK 0 -0.518 -3.809 6.543 0.00 0.00 O+0 HETATM 91 C UNK 0 1.755 -3.574 7.255 0.00 0.00 C+0 HETATM 92 O UNK 0 1.981 -3.404 5.887 0.00 0.00 O+0 HETATM 93 H UNK 0 3.988 -2.405 7.242 0.00 0.00 H+0 HETATM 94 H UNK 0 3.634 -0.850 8.041 0.00 0.00 H+0 HETATM 95 H UNK 0 2.880 -1.219 6.397 0.00 0.00 H+0 HETATM 96 H UNK 0 2.436 -2.645 9.042 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.586 -1.314 9.322 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.996 -0.415 8.318 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.804 0.085 5.632 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.819 0.922 7.169 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.366 1.723 6.468 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.490 1.168 4.241 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.065 3.067 4.037 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.700 2.118 2.545 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.922 4.064 1.306 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.355 2.738 0.729 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.993 4.573 -1.218 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.445 2.995 -1.083 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.553 4.704 -3.480 0.00 0.00 H+0 HETATM 110 H UNK 0 0.869 2.989 -2.829 0.00 0.00 H+0 HETATM 111 H UNK 0 1.703 4.356 -4.889 0.00 0.00 H+0 HETATM 112 H UNK 0 0.176 5.323 -6.121 0.00 0.00 H+0 HETATM 113 H UNK 0 0.707 3.529 -6.857 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.595 2.926 -5.071 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.218 1.695 -6.268 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.476 3.363 -6.857 0.00 0.00 H+0 HETATM 117 H UNK 0 0.658 1.087 -6.765 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.284 1.085 -4.564 0.00 0.00 H+0 HETATM 119 H UNK 0 3.032 2.150 -6.768 0.00 0.00 H+0 HETATM 120 H UNK 0 3.870 -0.122 -6.435 0.00 0.00 H+0 HETATM 121 H UNK 0 2.311 -0.464 -5.449 0.00 0.00 H+0 HETATM 122 H UNK 0 2.249 -0.200 -7.185 0.00 0.00 H+0 HETATM 123 H UNK 0 3.131 2.779 -4.145 0.00 0.00 H+0 HETATM 124 H UNK 0 3.987 -0.072 -4.584 0.00 0.00 H+0 HETATM 125 H UNK 0 5.686 0.699 -2.843 0.00 0.00 H+0 HETATM 126 H UNK 0 4.386 1.762 -2.165 0.00 0.00 H+0 HETATM 127 H UNK 0 2.986 0.032 -1.569 0.00 0.00 H+0 HETATM 128 H UNK 0 4.713 -0.435 -1.034 0.00 0.00 H+0 HETATM 129 H UNK 0 3.207 -1.405 -3.564 0.00 0.00 H+0 HETATM 130 H UNK 0 5.070 -2.928 -1.798 0.00 0.00 H+0 HETATM 131 H UNK 0 3.444 -3.277 -4.469 0.00 0.00 H+0 HETATM 132 H UNK 0 5.114 -5.329 -3.047 0.00 0.00 H+0 HETATM 133 H UNK 0 3.393 -5.084 -5.660 0.00 0.00 H+0 HETATM 134 H UNK 0 4.887 -7.436 -4.593 0.00 0.00 H+0 HETATM 135 H UNK 0 3.145 -6.758 -7.085 0.00 0.00 H+0 HETATM 136 H UNK 0 4.506 -9.312 -6.417 0.00 0.00 H+0 HETATM 137 H UNK 0 2.088 -9.186 -9.759 0.00 0.00 H+0 HETATM 138 H UNK 0 0.948 -5.695 -7.132 0.00 0.00 H+0 HETATM 139 H UNK 0 0.341 -4.326 -10.013 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.822 -5.659 -9.789 0.00 0.00 H+0 HETATM 141 H UNK 0 1.470 -5.476 -11.827 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.211 -6.018 -12.147 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.063 -0.447 6.843 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.111 -1.546 9.120 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.835 -1.726 8.489 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.553 -3.012 8.191 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.172 -2.183 4.356 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.572 -1.141 4.140 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.750 -4.218 4.137 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.604 -4.119 2.050 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.792 -2.648 4.711 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.451 -1.926 3.114 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.648 -4.055 1.929 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.879 -5.054 4.528 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.001 -4.333 1.986 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.253 -3.452 3.529 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.346 -1.389 2.454 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.594 -2.061 2.449 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.332 -3.099 -0.154 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.571 -0.942 0.996 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.808 -2.536 -1.713 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.162 -0.832 -1.513 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.793 -3.258 -0.279 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.772 -3.465 -2.031 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.045 -0.277 -0.712 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.559 -0.958 0.857 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.469 -2.316 0.915 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.262 -1.200 -1.736 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.115 0.494 -0.053 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.578 -0.009 1.651 0.00 0.00 H+0 HETATM 171 H UNK 0 0.962 -0.783 0.127 0.00 0.00 H+0 HETATM 172 H UNK 0 0.650 -2.267 1.758 0.00 0.00 H+0 HETATM 173 H UNK 0 0.439 1.330 2.260 0.00 0.00 H+0 HETATM 174 H UNK 0 0.762 1.588 0.478 0.00 0.00 H+0 HETATM 175 H UNK 0 3.000 0.493 0.778 0.00 0.00 H+0 HETATM 176 H UNK 0 3.611 0.796 3.267 0.00 0.00 H+0 HETATM 177 H UNK 0 3.412 3.031 2.265 0.00 0.00 H+0 HETATM 178 H UNK 0 2.398 2.218 -0.436 0.00 0.00 H+0 HETATM 179 H UNK 0 2.346 4.769 -0.728 0.00 0.00 H+0 HETATM 180 H UNK 0 3.907 4.086 -1.155 0.00 0.00 H+0 HETATM 181 H UNK 0 4.927 4.974 0.963 0.00 0.00 H+0 HETATM 182 H UNK 0 2.138 5.523 1.357 0.00 0.00 H+0 HETATM 183 H UNK 0 2.955 6.858 -0.493 0.00 0.00 H+0 HETATM 184 H UNK 0 4.505 6.322 -1.175 0.00 0.00 H+0 HETATM 185 H UNK 0 5.732 7.419 0.593 0.00 0.00 H+0 HETATM 186 H UNK 0 3.075 7.923 1.576 0.00 0.00 H+0 HETATM 187 H UNK 0 4.992 9.774 0.180 0.00 0.00 H+0 HETATM 188 H UNK 0 3.355 9.220 -0.184 0.00 0.00 H+0 HETATM 189 H UNK 0 4.279 7.990 -2.255 0.00 0.00 H+0 HETATM 190 H UNK 0 5.918 8.565 -1.765 0.00 0.00 H+0 HETATM 191 H UNK 0 3.464 10.296 -2.499 0.00 0.00 H+0 HETATM 192 H UNK 0 5.160 10.907 -2.120 0.00 0.00 H+0 HETATM 193 H UNK 0 5.955 9.601 -3.955 0.00 0.00 H+0 HETATM 194 H UNK 0 4.696 10.665 -4.474 0.00 0.00 H+0 HETATM 195 H UNK 0 0.739 -3.480 9.579 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.365 -4.815 8.782 0.00 0.00 H+0 HETATM 197 H UNK 0 0.377 -5.194 7.735 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.324 -4.388 5.774 0.00 0.00 H+0 HETATM 199 H UNK 0 2.475 -4.370 7.608 0.00 0.00 H+0 HETATM 200 H UNK 0 2.422 -4.194 5.558 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 91 96 CONECT 3 2 4 CONECT 4 3 5 87 97 CONECT 5 4 6 CONECT 6 5 7 48 98 CONECT 7 6 8 99 100 CONECT 8 7 9 101 CONECT 9 8 10 102 CONECT 10 9 11 103 CONECT 11 10 12 104 CONECT 12 11 13 105 CONECT 13 12 14 106 CONECT 14 13 15 107 CONECT 15 14 16 108 CONECT 16 15 17 109 CONECT 17 16 18 110 CONECT 18 17 19 20 111 CONECT 19 18 112 CONECT 20 18 21 22 113 CONECT 21 20 114 115 116 CONECT 22 20 23 24 117 CONECT 23 22 118 CONECT 24 22 25 26 119 CONECT 25 24 120 121 122 CONECT 26 24 27 123 CONECT 27 26 28 124 CONECT 28 27 29 125 126 CONECT 29 28 30 127 128 CONECT 30 29 31 129 CONECT 31 30 32 130 CONECT 32 31 33 131 CONECT 33 32 34 132 CONECT 34 33 35 133 CONECT 35 34 36 134 CONECT 36 35 37 135 CONECT 37 36 38 136 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 137 CONECT 41 40 42 46 CONECT 42 41 43 44 CONECT 43 42 138 CONECT 44 42 45 139 140 CONECT 45 44 46 141 142 CONECT 46 45 47 41 CONECT 47 46 CONECT 48 6 49 50 143 CONECT 49 48 144 145 146 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 53 147 148 CONECT 53 52 54 55 149 CONECT 54 53 150 CONECT 55 53 56 151 152 CONECT 56 55 57 58 153 CONECT 57 56 154 CONECT 58 56 59 155 156 CONECT 59 58 60 61 157 CONECT 60 59 158 CONECT 61 59 62 159 CONECT 62 61 63 160 CONECT 63 62 64 161 162 CONECT 64 63 65 66 163 CONECT 65 64 164 CONECT 66 64 67 165 166 CONECT 67 66 68 69 167 CONECT 68 67 168 CONECT 69 67 70 169 170 CONECT 70 69 71 72 171 CONECT 71 70 172 CONECT 72 70 73 173 174 CONECT 73 72 74 75 175 CONECT 74 73 176 CONECT 75 73 76 177 CONECT 76 75 77 178 CONECT 77 76 78 179 180 CONECT 78 77 79 80 181 CONECT 79 78 182 CONECT 80 78 81 183 184 CONECT 81 80 82 83 185 CONECT 82 81 186 CONECT 83 81 84 187 188 CONECT 84 83 85 189 190 CONECT 85 84 86 191 192 CONECT 86 85 193 194 CONECT 87 4 88 89 195 CONECT 88 87 196 CONECT 89 87 90 91 197 CONECT 90 89 198 CONECT 91 89 92 2 199 CONECT 92 91 200 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 4 CONECT 98 6 CONECT 99 7 CONECT 100 7 CONECT 101 8 CONECT 102 9 CONECT 103 10 CONECT 104 11 CONECT 105 12 CONECT 106 13 CONECT 107 14 CONECT 108 15 CONECT 109 16 CONECT 110 17 CONECT 111 18 CONECT 112 19 CONECT 113 20 CONECT 114 21 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 24 CONECT 120 25 CONECT 121 25 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 28 CONECT 127 29 CONECT 128 29 CONECT 129 30 CONECT 130 31 CONECT 131 32 CONECT 132 33 CONECT 133 34 CONECT 134 35 CONECT 135 36 CONECT 136 37 CONECT 137 40 CONECT 138 43 CONECT 139 44 CONECT 140 44 CONECT 141 45 CONECT 142 45 CONECT 143 48 CONECT 144 49 CONECT 145 49 CONECT 146 49 CONECT 147 52 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 55 CONECT 152 55 CONECT 153 56 CONECT 154 57 CONECT 155 58 CONECT 156 58 CONECT 157 59 CONECT 158 60 CONECT 159 61 CONECT 160 62 CONECT 161 63 CONECT 162 63 CONECT 163 64 CONECT 164 65 CONECT 165 66 CONECT 166 66 CONECT 167 67 CONECT 168 68 CONECT 169 69 CONECT 170 69 CONECT 171 70 CONECT 172 71 CONECT 173 72 CONECT 174 72 CONECT 175 73 CONECT 176 74 CONECT 177 75 CONECT 178 76 CONECT 179 77 CONECT 180 77 CONECT 181 78 CONECT 182 79 CONECT 183 80 CONECT 184 80 CONECT 185 81 CONECT 186 82 CONECT 187 83 CONECT 188 83 CONECT 189 84 CONECT 190 84 CONECT 191 85 CONECT 192 85 CONECT 193 86 CONECT 194 86 CONECT 195 87 CONECT 196 88 CONECT 197 89 CONECT 198 90 CONECT 199 91 CONECT 200 92 MASTER 0 0 0 0 0 0 0 0 200 0 402 0 END SMILES for NP0005823 (ECO-02301)[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C(=O)C([H])([H])C1([H])[H] INCHI for NP0005823 (ECO-02301)InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46-,47-,48+,49-,50+,51-,52-,53-,54-,55-,56-,57+,58-,59+,63+,66-,67+,68+,69+,70+/m1/s1 3D Structure for NP0005823 (ECO-02301) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H108N2O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1297.6280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1296.74954 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,4E,6E,8E,12E,14R,15R,16S,17S,18E,20E,22E,24E,26E,30S,33R,35R,37S,38E,41R,43R,45S,47S,48E,51S,53R)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-14,16,30-trimethyl-31-oxo-29-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,4E,6E,8E,12E,14R,15R,16S,17S,18E,20E,22E,24E,26E,30S,33R,35R,37S,38E,41R,43R,45S,47S,48E,51S,53R)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-14,16,30-trimethyl-31-oxo-29-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](\C=C\CC\C=C\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O)C(O)[C@@H](C)C(O)\C=C\C=C\C=C\C=C\C=C\CC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CCCN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46-,47?,48+,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,63?,66?,67?,68?,69?,70?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NLVFTSADLUSKGV-PJVYZREHSA-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 | NPA003626 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445497 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
