Showing NP-Card for Arborcandin D (NP0003569)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:47:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003569 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arborcandin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arborcandin D is found in Strain SANK 17397 and Unknown-fungus sp. 17397. Based on a literature review very few articles have been published on 3-{3,6,9,12,15,18,21,24,27,31-decahydroxy-5,8-bis[(C-hydroxycarbonimidoyl)methyl]-23-(3-hydroxydodecyl)-17,20-bis(1-hydroxyethyl)-11-methyl-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriaconta-1(31),3,6,9,12,15,18,21,24,27-decaen-14-yl}-2-hydroxypropanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003569 (Arborcandin D)
Mrv1652307012117103D
193193 0 0 0 0 999 V2000
-13.1374 -9.4941 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0628 -8.7500 -1.3437 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8014 -8.6831 -0.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0916 -7.9485 0.7637 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8541 -7.8592 1.6087 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7420 -7.1193 0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2085 -5.6969 0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0597 -4.9626 -0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5249 -3.5627 -0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4737 -2.7233 -1.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0234 -1.4745 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1522 -2.7843 -0.4120 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0487 -1.9913 -1.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2242 -0.5050 -1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3611 0.0197 0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9075 1.2673 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 1.9230 1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1045 1.8234 0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2962 1.2221 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5956 1.5494 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2671 1.6794 2.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2877 3.2470 0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4530 4.2526 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 4.8943 1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 4.7277 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3366 5.1691 -1.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2987 6.3069 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7681 4.0651 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 5.8703 0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 6.2433 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 6.3970 2.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 6.5077 0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8775 7.9686 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9302 8.8682 -0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2343 8.5943 -1.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 9.0299 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 9.3031 2.1366 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 8.9200 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 5.7413 0.9446 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 5.1468 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 3.8868 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 5.7790 -0.7141 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2388 6.3297 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 6.7814 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 6.4277 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 6.9505 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 5.4886 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1969 6.2949 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6571 6.9561 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5802 6.3568 2.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 8.1075 1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 4.4928 1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 3.1413 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 2.7477 2.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 2.0488 0.4058 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4859 2.5967 -1.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9733 1.5777 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 2.0033 -3.3079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.4298 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 1.0059 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 -0.1914 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -0.2837 2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 -1.4485 0.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2802 -1.3479 1.6971 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1596 -2.5495 1.6151 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5964 -2.8312 0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4658 -4.0396 0.0846 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7461 -4.0122 0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6558 -2.8910 0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9065 -2.9691 1.3201 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6442 -4.1997 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3894 -5.0096 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8491 -4.5729 1.8689 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0724 -4.1717 1.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1980 -4.8401 -0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4770 -4.3926 -0.9438 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5231 -5.1085 -2.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7846 -4.6838 -2.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -2.6153 1.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -2.7072 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -3.2053 2.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -2.3095 0.7121 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0468 -2.0783 -0.7208 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6436 -0.7357 -1.1433 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 -0.1479 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 1.0766 -0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 -0.8760 -0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7667 -0.3221 -1.8090 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 0.1797 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 1.3559 -2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7217 -10.3699 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9113 -9.7869 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5545 -8.7944 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4102 -7.7351 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8162 -9.2740 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4685 -9.6957 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0436 -8.1180 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5154 -6.9567 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8388 -8.5533 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1345 -7.2282 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5277 -8.8520 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3551 -7.6205 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9158 -7.0134 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0591 -5.6905 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4445 -5.1490 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1533 -4.9982 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8689 -5.5450 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3787 -3.6544 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9371 -3.0921 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4023 -3.1811 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9557 -1.3845 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2339 -2.6267 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 -3.8696 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 -2.4065 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 -2.1894 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -0.2906 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0044 -0.6162 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2455 1.5616 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1078 0.1326 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9347 2.5606 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4494 1.4876 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3753 0.8059 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4698 1.2950 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2793 3.5488 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 3.9286 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 5.4470 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 6.5824 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 7.1924 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1593 6.0168 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7444 4.3952 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 6.4843 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4909 6.2186 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 8.1866 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 8.2755 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 9.9205 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 9.2730 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0633 9.6738 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 9.1320 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 5.6540 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 5.0067 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 7.4556 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 5.8681 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 6.0894 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 7.8024 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 5.0841 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9932 5.6465 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0179 7.0836 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4275 5.8303 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 6.4424 3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 4.9100 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 1.7276 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 3.3929 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 2.9109 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 1.4241 -4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5907 2.9189 -3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 1.2780 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 -1.6614 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 -0.5163 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 -1.1447 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0967 -2.2735 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 -3.4302 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 -2.8659 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2345 -1.9538 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7342 -4.1718 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 -4.9258 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5870 -3.9479 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2484 -4.9779 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1742 -1.8920 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9414 -3.0167 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5268 -2.0499 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6201 -3.0204 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7633 -4.0516 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7835 -5.6672 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0028 -4.4185 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0826 -3.0617 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1866 -5.9352 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3821 -4.5668 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3774 -3.3110 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3171 -4.6711 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6293 -4.7990 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4932 -6.2089 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0876 -3.6837 -2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5927 -5.4042 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5437 -4.6722 -4.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -3.4788 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 -1.4621 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -3.1572 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -2.7648 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 -2.2484 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -0.1725 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 -1.9631 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 -0.7546 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3295 -0.3083 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
32 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 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 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 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
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 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
63 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 14 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 0 0 0 0
2 95 1 0 0 0 0
3 96 1 0 0 0 0
3 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
5100 1 0 0 0 0
5101 1 0 0 0 0
6102 1 0 0 0 0
6103 1 0 0 0 0
7104 1 0 0 0 0
7105 1 0 0 0 0
8106 1 0 0 0 0
8107 1 0 0 0 0
9108 1 0 0 0 0
9109 1 0 0 0 0
10110 1 6 0 0 0
11111 1 0 0 0 0
12112 1 0 0 0 0
12113 1 0 0 0 0
13114 1 0 0 0 0
13115 1 0 0 0 0
14116 1 6 0 0 0
15117 1 0 0 0 0
18118 1 6 0 0 0
19119 1 1 0 0 0
20120 1 0 0 0 0
20121 1 0 0 0 0
20122 1 0 0 0 0
21123 1 0 0 0 0
22124 1 0 0 0 0
25125 1 6 0 0 0
26126 1 6 0 0 0
27127 1 0 0 0 0
27128 1 0 0 0 0
27129 1 0 0 0 0
28130 1 0 0 0 0
29131 1 0 0 0 0
32132 1 6 0 0 0
33133 1 0 0 0 0
33134 1 0 0 0 0
34135 1 6 0 0 0
35136 1 0 0 0 0
37137 1 0 0 0 0
37138 1 0 0 0 0
39139 1 0 0 0 0
42140 1 6 0 0 0
43141 1 0 0 0 0
43142 1 0 0 0 0
43143 1 0 0 0 0
44144 1 0 0 0 0
47145 1 6 0 0 0
48146 1 0 0 0 0
48147 1 0 0 0 0
50148 1 0 0 0 0
50149 1 0 0 0 0
52150 1 0 0 0 0
55151 1 1 0 0 0
56152 1 0 0 0 0
56153 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
60156 1 0 0 0 0
63157 1 6 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
67164 1 0 0 0 0
67165 1 0 0 0 0
68166 1 0 0 0 0
68167 1 0 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
70170 1 0 0 0 0
70171 1 0 0 0 0
73172 1 0 0 0 0
73173 1 0 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
75176 1 0 0 0 0
75177 1 0 0 0 0
76178 1 0 0 0 0
76179 1 0 0 0 0
77180 1 0 0 0 0
77181 1 0 0 0 0
78182 1 0 0 0 0
78183 1 0 0 0 0
78184 1 0 0 0 0
79185 1 0 0 0 0
82186 1 0 0 0 0
82187 1 0 0 0 0
83188 1 0 0 0 0
83189 1 0 0 0 0
84190 1 0 0 0 0
87191 1 0 0 0 0
87192 1 0 0 0 0
88193 1 0 0 0 0
M END
3D MOL for NP0003569 (Arborcandin D)
RDKit 3D
193193 0 0 0 0 0 0 0 0999 V2000
-13.1374 -9.4941 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0628 -8.7500 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8014 -8.6831 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0916 -7.9485 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8541 -7.8592 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7420 -7.1193 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2085 -5.6969 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0597 -4.9626 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5249 -3.5627 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4737 -2.7233 -1.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0234 -1.4745 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1522 -2.7843 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 -1.9913 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 -0.5050 -1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3611 0.0197 0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9075 1.2673 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 1.9230 1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1045 1.8234 0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2962 1.2221 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5956 1.5494 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2671 1.6794 2.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2877 3.2470 0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4530 4.2526 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 4.8943 1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 4.7277 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3366 5.1691 -1.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2987 6.3069 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7681 4.0651 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 5.8703 0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 6.2433 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 6.3970 2.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 6.5077 0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8775 7.9686 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 8.8682 -0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2343 8.5943 -1.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 9.0299 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 9.3031 2.1366 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 8.9200 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 5.7413 0.9446 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 5.1468 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 3.8868 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 5.7790 -0.7141 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2388 6.3297 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 6.7814 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 6.4277 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 6.9505 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 5.4886 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1969 6.2949 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6571 6.9561 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5802 6.3568 2.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 8.1075 1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 4.4928 1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 3.1413 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 2.7477 2.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 2.0488 0.4058 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4859 2.5967 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 1.5777 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 2.0033 -3.3079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.4298 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 1.0059 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 -0.1914 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -0.2837 2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 -1.4485 0.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2802 -1.3479 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1596 -2.5495 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5964 -2.8312 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4658 -4.0396 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7461 -4.0122 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6558 -2.8910 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9065 -2.9691 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6442 -4.1997 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3894 -5.0096 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8491 -4.5729 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0724 -4.1717 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1980 -4.8401 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4770 -4.3926 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5231 -5.1085 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7846 -4.6838 -2.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -2.6153 1.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -2.7072 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -3.2053 2.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -2.3095 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -2.0783 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 -0.7357 -1.1433 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 -0.1479 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 1.0766 -0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 -0.8760 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 -0.3221 -1.8090 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 0.1797 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 1.3559 -2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7217 -10.3699 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9113 -9.7869 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5545 -8.7944 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4102 -7.7351 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8162 -9.2740 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4685 -9.6957 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0436 -8.1180 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5154 -6.9567 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8388 -8.5533 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1345 -7.2282 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5277 -8.8520 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3551 -7.6205 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9158 -7.0134 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0591 -5.6905 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4445 -5.1490 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1533 -4.9982 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8689 -5.5450 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3787 -3.6544 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9371 -3.0921 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4023 -3.1811 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9557 -1.3845 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2339 -2.6267 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 -3.8696 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 -2.4065 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 -2.1894 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -0.2906 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0044 -0.6162 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2455 1.5616 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1078 0.1326 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9347 2.5606 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4494 1.4876 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3753 0.8059 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4698 1.2950 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2793 3.5488 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 3.9286 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 5.4470 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 6.5824 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 7.1924 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1593 6.0168 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7444 4.3952 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 6.4843 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4909 6.2186 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 8.1866 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 8.2755 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 9.9205 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 9.2730 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0633 9.6738 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 9.1320 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 5.6540 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 5.0067 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 7.4556 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 5.8681 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 6.0894 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 7.8024 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 5.0841 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9932 5.6465 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0179 7.0836 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4275 5.8303 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 6.4424 3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 4.9100 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 1.7276 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 3.3929 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 2.9109 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 1.4241 -4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5907 2.9189 -3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 1.2780 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 -1.6614 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 -0.5163 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 -1.1447 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0967 -2.2735 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 -3.4302 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 -2.8659 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2345 -1.9538 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7342 -4.1718 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 -4.9258 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5870 -3.9479 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2484 -4.9779 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1742 -1.8920 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9414 -3.0167 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5268 -2.0499 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6201 -3.0204 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7633 -4.0516 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7835 -5.6672 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0028 -4.4185 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0826 -3.0617 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1866 -5.9352 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3821 -4.5668 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3774 -3.3110 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3171 -4.6711 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6293 -4.7990 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4932 -6.2089 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0876 -3.6837 -2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5927 -5.4042 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5437 -4.6722 -4.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -3.4788 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 -1.4621 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -3.1572 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -2.7648 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 -2.2484 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -0.1725 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 -1.9631 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 -0.7546 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3295 -0.3083 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 2 0
32 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
47 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 2 0
55 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
63 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
89 14 1 0
1 91 1 0
1 92 1 0
1 93 1 0
2 94 1 0
2 95 1 0
3 96 1 0
3 97 1 0
4 98 1 0
4 99 1 0
5100 1 0
5101 1 0
6102 1 0
6103 1 0
7104 1 0
7105 1 0
8106 1 0
8107 1 0
9108 1 0
9109 1 0
10110 1 6
11111 1 0
12112 1 0
12113 1 0
13114 1 0
13115 1 0
14116 1 6
15117 1 0
18118 1 6
19119 1 1
20120 1 0
20121 1 0
20122 1 0
21123 1 0
22124 1 0
25125 1 6
26126 1 6
27127 1 0
27128 1 0
27129 1 0
28130 1 0
29131 1 0
32132 1 6
33133 1 0
33134 1 0
34135 1 6
35136 1 0
37137 1 0
37138 1 0
39139 1 0
42140 1 6
43141 1 0
43142 1 0
43143 1 0
44144 1 0
47145 1 6
48146 1 0
48147 1 0
50148 1 0
50149 1 0
52150 1 0
55151 1 1
56152 1 0
56153 1 0
58154 1 0
58155 1 0
60156 1 0
63157 1 6
64158 1 0
64159 1 0
65160 1 0
65161 1 0
66162 1 0
66163 1 0
67164 1 0
67165 1 0
68166 1 0
68167 1 0
69168 1 0
69169 1 0
70170 1 0
70171 1 0
73172 1 0
73173 1 0
74174 1 0
74175 1 0
75176 1 0
75177 1 0
76178 1 0
76179 1 0
77180 1 0
77181 1 0
78182 1 0
78183 1 0
78184 1 0
79185 1 0
82186 1 0
82187 1 0
83188 1 0
83189 1 0
84190 1 0
87191 1 0
87192 1 0
88193 1 0
M END
3D SDF for NP0003569 (Arborcandin D)
Mrv1652307012117103D
193193 0 0 0 0 999 V2000
-13.1374 -9.4941 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0628 -8.7500 -1.3437 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8014 -8.6831 -0.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0916 -7.9485 0.7637 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8541 -7.8592 1.6087 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7420 -7.1193 0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2085 -5.6969 0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0597 -4.9626 -0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5249 -3.5627 -0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4737 -2.7233 -1.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0234 -1.4745 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1522 -2.7843 -0.4120 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0487 -1.9913 -1.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2242 -0.5050 -1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3611 0.0197 0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9075 1.2673 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 1.9230 1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1045 1.8234 0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2962 1.2221 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5956 1.5494 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2671 1.6794 2.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2877 3.2470 0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4530 4.2526 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 4.8943 1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 4.7277 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3366 5.1691 -1.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2987 6.3069 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7681 4.0651 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 5.8703 0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 6.2433 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 6.3970 2.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 6.5077 0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8775 7.9686 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9302 8.8682 -0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2343 8.5943 -1.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 9.0299 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 9.3031 2.1366 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 8.9200 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 5.7413 0.9446 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 5.1468 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 3.8868 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 5.7790 -0.7141 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2388 6.3297 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 6.7814 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 6.4277 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 6.9505 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 5.4886 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1969 6.2949 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6571 6.9561 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5802 6.3568 2.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 8.1075 1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 4.4928 1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 3.1413 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 2.7477 2.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 2.0488 0.4058 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4859 2.5967 -1.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9733 1.5777 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 2.0033 -3.3079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.4298 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 1.0059 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 -0.1914 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -0.2837 2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 -1.4485 0.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2802 -1.3479 1.6971 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1596 -2.5495 1.6151 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5964 -2.8312 0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4658 -4.0396 0.0846 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7461 -4.0122 0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6558 -2.8910 0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9065 -2.9691 1.3201 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6442 -4.1997 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3894 -5.0096 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8491 -4.5729 1.8689 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0724 -4.1717 1.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1980 -4.8401 -0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4770 -4.3926 -0.9438 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5231 -5.1085 -2.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7846 -4.6838 -2.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -2.6153 1.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -2.7072 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -3.2053 2.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -2.3095 0.7121 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0468 -2.0783 -0.7208 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6436 -0.7357 -1.1433 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 -0.1479 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 1.0766 -0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 -0.8760 -0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7667 -0.3221 -1.8090 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 0.1797 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 1.3559 -2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7217 -10.3699 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9113 -9.7869 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5545 -8.7944 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4102 -7.7351 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8162 -9.2740 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4685 -9.6957 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0436 -8.1180 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5154 -6.9567 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8388 -8.5533 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1345 -7.2282 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5277 -8.8520 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3551 -7.6205 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9158 -7.0134 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0591 -5.6905 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4445 -5.1490 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1533 -4.9982 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8689 -5.5450 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3787 -3.6544 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9371 -3.0921 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4023 -3.1811 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9557 -1.3845 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2339 -2.6267 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 -3.8696 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 -2.4065 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 -2.1894 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -0.2906 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0044 -0.6162 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2455 1.5616 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1078 0.1326 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9347 2.5606 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4494 1.4876 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3753 0.8059 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4698 1.2950 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2793 3.5488 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 3.9286 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 5.4470 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 6.5824 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 7.1924 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1593 6.0168 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7444 4.3952 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 6.4843 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4909 6.2186 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 8.1866 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 8.2755 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 9.9205 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 9.2730 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0633 9.6738 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 9.1320 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 5.6540 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 5.0067 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 7.4556 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 5.8681 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 6.0894 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 7.8024 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 5.0841 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9932 5.6465 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0179 7.0836 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4275 5.8303 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 6.4424 3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 4.9100 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 1.7276 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 3.3929 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 2.9109 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 1.4241 -4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5907 2.9189 -3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 1.2780 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 -1.6614 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 -0.5163 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 -1.1447 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0967 -2.2735 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 -3.4302 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 -2.8659 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2345 -1.9538 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7342 -4.1718 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 -4.9258 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5870 -3.9479 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2484 -4.9779 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1742 -1.8920 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9414 -3.0167 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5268 -2.0499 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6201 -3.0204 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7633 -4.0516 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7835 -5.6672 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0028 -4.4185 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0826 -3.0617 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1866 -5.9352 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3821 -4.5668 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3774 -3.3110 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3171 -4.6711 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6293 -4.7990 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4932 -6.2089 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0876 -3.6837 -2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5927 -5.4042 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5437 -4.6722 -4.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -3.4788 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 -1.4621 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -3.1572 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -2.7648 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 -2.2484 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -0.1725 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 -1.9631 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 -0.7546 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3295 -0.3083 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
32 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 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 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 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
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 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
63 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 14 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 0 0 0 0
2 95 1 0 0 0 0
3 96 1 0 0 0 0
3 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
5100 1 0 0 0 0
5101 1 0 0 0 0
6102 1 0 0 0 0
6103 1 0 0 0 0
7104 1 0 0 0 0
7105 1 0 0 0 0
8106 1 0 0 0 0
8107 1 0 0 0 0
9108 1 0 0 0 0
9109 1 0 0 0 0
10110 1 6 0 0 0
11111 1 0 0 0 0
12112 1 0 0 0 0
12113 1 0 0 0 0
13114 1 0 0 0 0
13115 1 0 0 0 0
14116 1 6 0 0 0
15117 1 0 0 0 0
18118 1 6 0 0 0
19119 1 1 0 0 0
20120 1 0 0 0 0
20121 1 0 0 0 0
20122 1 0 0 0 0
21123 1 0 0 0 0
22124 1 0 0 0 0
25125 1 6 0 0 0
26126 1 6 0 0 0
27127 1 0 0 0 0
27128 1 0 0 0 0
27129 1 0 0 0 0
28130 1 0 0 0 0
29131 1 0 0 0 0
32132 1 6 0 0 0
33133 1 0 0 0 0
33134 1 0 0 0 0
34135 1 6 0 0 0
35136 1 0 0 0 0
37137 1 0 0 0 0
37138 1 0 0 0 0
39139 1 0 0 0 0
42140 1 6 0 0 0
43141 1 0 0 0 0
43142 1 0 0 0 0
43143 1 0 0 0 0
44144 1 0 0 0 0
47145 1 6 0 0 0
48146 1 0 0 0 0
48147 1 0 0 0 0
50148 1 0 0 0 0
50149 1 0 0 0 0
52150 1 0 0 0 0
55151 1 1 0 0 0
56152 1 0 0 0 0
56153 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
60156 1 0 0 0 0
63157 1 6 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
67164 1 0 0 0 0
67165 1 0 0 0 0
68166 1 0 0 0 0
68167 1 0 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
70170 1 0 0 0 0
70171 1 0 0 0 0
73172 1 0 0 0 0
73173 1 0 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
75176 1 0 0 0 0
75177 1 0 0 0 0
76178 1 0 0 0 0
76179 1 0 0 0 0
77180 1 0 0 0 0
77181 1 0 0 0 0
78182 1 0 0 0 0
78183 1 0 0 0 0
78184 1 0 0 0 0
79185 1 0 0 0 0
82186 1 0 0 0 0
82187 1 0 0 0 0
83188 1 0 0 0 0
83189 1 0 0 0 0
84190 1 0 0 0 0
87191 1 0 0 0 0
87192 1 0 0 0 0
88193 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003569
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H103N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-36,38-44,49-50,73-74,76-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35+,36+,38-,39-,40-,41-,42-,43+,44-,49-,50-/m1/s1
> <INCHI_KEY>
CZQMSPFUTKQPKB-UHFFFAOYSA-N
> <FORMULA>
C59H103N13O18
> <MOLECULAR_WEIGHT>
1282.546
> <EXACT_MASS>
1281.754403529
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
193
> <JCHEM_AVERAGE_POLARIZABILITY>
138.91677903508335
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-[(2R,5S,8R,11R,14R,17R,20R,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-17,20-bis[(1S)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
-4.268218730666669
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.547576534743557
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.160166760936573
> <JCHEM_POLAR_SURFACE_AREA>
518.2599999999998
> <JCHEM_REFRACTIVITY>
322.96790000000027
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.40e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(2R,5S,8R,11R,14R,17R,20R,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-17,20-bis[(1S)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003569 (Arborcandin D)
RDKit 3D
193193 0 0 0 0 0 0 0 0999 V2000
-13.1374 -9.4941 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0628 -8.7500 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8014 -8.6831 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0916 -7.9485 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8541 -7.8592 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7420 -7.1193 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2085 -5.6969 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0597 -4.9626 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5249 -3.5627 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4737 -2.7233 -1.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0234 -1.4745 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1522 -2.7843 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 -1.9913 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 -0.5050 -1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3611 0.0197 0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9075 1.2673 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 1.9230 1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1045 1.8234 0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2962 1.2221 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5956 1.5494 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2671 1.6794 2.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2877 3.2470 0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4530 4.2526 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 4.8943 1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 4.7277 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3366 5.1691 -1.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2987 6.3069 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7681 4.0651 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 5.8703 0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 6.2433 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 6.3970 2.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 6.5077 0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8775 7.9686 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 8.8682 -0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2343 8.5943 -1.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 9.0299 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 9.3031 2.1366 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 8.9200 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 5.7413 0.9446 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 5.1468 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 3.8868 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 5.7790 -0.7141 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2388 6.3297 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 6.7814 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 6.4277 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 6.9505 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 5.4886 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1969 6.2949 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6571 6.9561 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5802 6.3568 2.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 8.1075 1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 4.4928 1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 3.1413 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 2.7477 2.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 2.0488 0.4058 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4859 2.5967 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 1.5777 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 2.0033 -3.3079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.4298 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 1.0059 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 -0.1914 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -0.2837 2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 -1.4485 0.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2802 -1.3479 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1596 -2.5495 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5964 -2.8312 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4658 -4.0396 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7461 -4.0122 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6558 -2.8910 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9065 -2.9691 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6442 -4.1997 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3894 -5.0096 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8491 -4.5729 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0724 -4.1717 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1980 -4.8401 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4770 -4.3926 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5231 -5.1085 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7846 -4.6838 -2.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -2.6153 1.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -2.7072 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -3.2053 2.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -2.3095 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -2.0783 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 -0.7357 -1.1433 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 -0.1479 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 1.0766 -0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 -0.8760 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 -0.3221 -1.8090 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 0.1797 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 1.3559 -2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7217 -10.3699 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9113 -9.7869 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5545 -8.7944 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4102 -7.7351 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8162 -9.2740 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4685 -9.6957 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0436 -8.1180 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5154 -6.9567 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8388 -8.5533 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1345 -7.2282 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5277 -8.8520 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3551 -7.6205 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9158 -7.0134 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0591 -5.6905 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4445 -5.1490 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1533 -4.9982 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8689 -5.5450 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3787 -3.6544 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9371 -3.0921 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4023 -3.1811 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9557 -1.3845 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2339 -2.6267 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 -3.8696 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 -2.4065 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 -2.1894 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -0.2906 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0044 -0.6162 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2455 1.5616 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1078 0.1326 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9347 2.5606 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4494 1.4876 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3753 0.8059 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4698 1.2950 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2793 3.5488 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 3.9286 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 5.4470 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 6.5824 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 7.1924 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1593 6.0168 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7444 4.3952 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 6.4843 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4909 6.2186 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 8.1866 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 8.2755 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 9.9205 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 9.2730 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0633 9.6738 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 9.1320 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 5.6540 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 5.0067 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 7.4556 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 5.8681 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 6.0894 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 7.8024 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 5.0841 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9932 5.6465 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0179 7.0836 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4275 5.8303 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 6.4424 3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 4.9100 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 1.7276 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 3.3929 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 2.9109 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 1.4241 -4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5907 2.9189 -3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 1.2780 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 -1.6614 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 -0.5163 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 -1.1447 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0967 -2.2735 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 -3.4302 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 -2.8659 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2345 -1.9538 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7342 -4.1718 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 -4.9258 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5870 -3.9479 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2484 -4.9779 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1742 -1.8920 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9414 -3.0167 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5268 -2.0499 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6201 -3.0204 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7633 -4.0516 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7835 -5.6672 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0028 -4.4185 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0826 -3.0617 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1866 -5.9352 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3821 -4.5668 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3774 -3.3110 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3171 -4.6711 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6293 -4.7990 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4932 -6.2089 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0876 -3.6837 -2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5927 -5.4042 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5437 -4.6722 -4.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -3.4788 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 -1.4621 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -3.1572 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -2.7648 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 -2.2484 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -0.1725 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 -1.9631 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 -0.7546 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3295 -0.3083 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 2 0
32 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
47 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 2 0
55 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
63 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
89 14 1 0
1 91 1 0
1 92 1 0
1 93 1 0
2 94 1 0
2 95 1 0
3 96 1 0
3 97 1 0
4 98 1 0
4 99 1 0
5100 1 0
5101 1 0
6102 1 0
6103 1 0
7104 1 0
7105 1 0
8106 1 0
8107 1 0
9108 1 0
9109 1 0
10110 1 6
11111 1 0
12112 1 0
12113 1 0
13114 1 0
13115 1 0
14116 1 6
15117 1 0
18118 1 6
19119 1 1
20120 1 0
20121 1 0
20122 1 0
21123 1 0
22124 1 0
25125 1 6
26126 1 6
27127 1 0
27128 1 0
27129 1 0
28130 1 0
29131 1 0
32132 1 6
33133 1 0
33134 1 0
34135 1 6
35136 1 0
37137 1 0
37138 1 0
39139 1 0
42140 1 6
43141 1 0
43142 1 0
43143 1 0
44144 1 0
47145 1 6
48146 1 0
48147 1 0
50148 1 0
50149 1 0
52150 1 0
55151 1 1
56152 1 0
56153 1 0
58154 1 0
58155 1 0
60156 1 0
63157 1 6
64158 1 0
64159 1 0
65160 1 0
65161 1 0
66162 1 0
66163 1 0
67164 1 0
67165 1 0
68166 1 0
68167 1 0
69168 1 0
69169 1 0
70170 1 0
70171 1 0
73172 1 0
73173 1 0
74174 1 0
74175 1 0
75176 1 0
75177 1 0
76178 1 0
76179 1 0
77180 1 0
77181 1 0
78182 1 0
78183 1 0
78184 1 0
79185 1 0
82186 1 0
82187 1 0
83188 1 0
83189 1 0
84190 1 0
87191 1 0
87192 1 0
88193 1 0
M END
PDB for NP0003569 (Arborcandin D)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 -13.137 -9.494 -0.573 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.063 -8.750 -1.344 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.801 -8.683 -0.540 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.092 -7.949 0.764 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.854 -7.859 1.609 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.742 -7.119 0.913 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.209 -5.697 0.607 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.060 -4.963 -0.099 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.525 -3.563 -0.381 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.474 -2.723 -1.083 0.00 0.00 C+0 HETATM 11 O UNK 0 -8.023 -1.474 -1.273 0.00 0.00 O+0 HETATM 12 C UNK 0 -6.152 -2.784 -0.412 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.049 -1.991 -1.010 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.224 -0.505 -1.036 0.00 0.00 C+0 HETATM 15 N UNK 0 -5.361 0.020 0.300 0.00 0.00 N+0 HETATM 16 C UNK 0 -5.907 1.267 0.666 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.318 1.923 1.566 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.104 1.823 0.061 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.296 1.222 0.844 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.596 1.549 0.153 0.00 0.00 C+0 HETATM 21 O UNK 0 -8.267 1.679 2.168 0.00 0.00 O+0 HETATM 22 N UNK 0 -7.288 3.247 0.164 0.00 0.00 N+0 HETATM 23 C UNK 0 -6.453 4.253 0.603 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.858 4.894 1.658 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.155 4.728 0.062 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.337 5.169 -1.400 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.299 6.307 -1.507 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.768 4.065 -2.164 0.00 0.00 O+0 HETATM 29 N UNK 0 -4.710 5.870 0.855 0.00 0.00 N+0 HETATM 30 C UNK 0 -3.438 6.243 1.224 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.222 6.397 2.491 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.233 6.508 0.410 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.878 7.969 0.495 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.930 8.868 -0.023 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.234 8.594 -1.371 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.146 9.030 0.753 0.00 0.00 C+0 HETATM 37 N UNK 0 -4.201 9.303 2.137 0.00 0.00 N+0 HETATM 38 O UNK 0 -5.257 8.920 0.139 0.00 0.00 O+0 HETATM 39 N UNK 0 -1.104 5.741 0.945 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.057 5.147 0.249 0.00 0.00 C+0 HETATM 41 O UNK 0 0.111 3.887 0.484 0.00 0.00 O+0 HETATM 42 C UNK 0 0.875 5.779 -0.714 0.00 0.00 C+0 HETATM 43 C UNK 0 0.239 6.330 -1.945 0.00 0.00 C+0 HETATM 44 N UNK 0 1.718 6.781 -0.054 0.00 0.00 N+0 HETATM 45 C UNK 0 2.842 6.428 0.714 0.00 0.00 C+0 HETATM 46 O UNK 0 2.952 6.950 1.860 0.00 0.00 O+0 HETATM 47 C UNK 0 3.901 5.489 0.271 0.00 0.00 C+0 HETATM 48 C UNK 0 5.197 6.295 0.082 0.00 0.00 C+0 HETATM 49 C UNK 0 5.657 6.956 1.297 0.00 0.00 C+0 HETATM 50 N UNK 0 6.580 6.357 2.217 0.00 0.00 N+0 HETATM 51 O UNK 0 5.264 8.107 1.612 0.00 0.00 O+0 HETATM 52 N UNK 0 4.181 4.493 1.284 0.00 0.00 N+0 HETATM 53 C UNK 0 3.880 3.141 1.315 0.00 0.00 C+0 HETATM 54 O UNK 0 3.099 2.748 2.262 0.00 0.00 O+0 HETATM 55 C UNK 0 4.330 2.049 0.406 0.00 0.00 C+0 HETATM 56 C UNK 0 4.486 2.597 -1.001 0.00 0.00 C+0 HETATM 57 C UNK 0 4.973 1.578 -1.969 0.00 0.00 C+0 HETATM 58 N UNK 0 5.130 2.003 -3.308 0.00 0.00 N+0 HETATM 59 O UNK 0 5.213 0.430 -1.558 0.00 0.00 O+0 HETATM 60 N UNK 0 3.299 1.006 0.433 0.00 0.00 N+0 HETATM 61 C UNK 0 3.244 -0.191 1.108 0.00 0.00 C+0 HETATM 62 O UNK 0 2.394 -0.284 2.101 0.00 0.00 O+0 HETATM 63 C UNK 0 3.999 -1.448 0.908 0.00 0.00 C+0 HETATM 64 C UNK 0 5.280 -1.348 1.697 0.00 0.00 C+0 HETATM 65 C UNK 0 6.160 -2.550 1.615 0.00 0.00 C+0 HETATM 66 C UNK 0 6.596 -2.831 0.226 0.00 0.00 C+0 HETATM 67 C UNK 0 7.466 -4.040 0.085 0.00 0.00 C+0 HETATM 68 C UNK 0 8.746 -4.012 0.856 0.00 0.00 C+0 HETATM 69 C UNK 0 9.656 -2.891 0.493 0.00 0.00 C+0 HETATM 70 C UNK 0 10.906 -2.969 1.320 0.00 0.00 C+0 HETATM 71 C UNK 0 11.644 -4.200 1.034 0.00 0.00 C+0 HETATM 72 O UNK 0 11.389 -5.010 0.151 0.00 0.00 O+0 HETATM 73 C UNK 0 12.849 -4.573 1.869 0.00 0.00 C+0 HETATM 74 C UNK 0 14.072 -4.172 1.101 0.00 0.00 C+0 HETATM 75 C UNK 0 14.198 -4.840 -0.228 0.00 0.00 C+0 HETATM 76 C UNK 0 15.477 -4.393 -0.944 0.00 0.00 C+0 HETATM 77 C UNK 0 15.523 -5.109 -2.262 0.00 0.00 C+0 HETATM 78 C UNK 0 16.785 -4.684 -2.988 0.00 0.00 C+0 HETATM 79 N UNK 0 3.223 -2.615 1.321 0.00 0.00 N+0 HETATM 80 C UNK 0 1.861 -2.707 1.571 0.00 0.00 C+0 HETATM 81 O UNK 0 1.498 -3.205 2.701 0.00 0.00 O+0 HETATM 82 C UNK 0 0.717 -2.309 0.712 0.00 0.00 C+0 HETATM 83 C UNK 0 1.047 -2.078 -0.721 0.00 0.00 C+0 HETATM 84 N UNK 0 0.644 -0.736 -1.143 0.00 0.00 N+0 HETATM 85 C UNK 0 -0.585 -0.148 -0.829 0.00 0.00 C+0 HETATM 86 O UNK 0 -0.626 1.077 -0.558 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.903 -0.876 -0.788 0.00 0.00 C+0 HETATM 88 N UNK 0 -2.767 -0.322 -1.809 0.00 0.00 N+0 HETATM 89 C UNK 0 -4.053 0.180 -1.668 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.291 1.356 -2.121 0.00 0.00 O+0 HETATM 91 H UNK 0 -12.722 -10.370 -0.059 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.911 -9.787 -1.321 0.00 0.00 H+0 HETATM 93 H UNK 0 -13.555 -8.794 0.179 0.00 0.00 H+0 HETATM 94 H UNK 0 -12.410 -7.735 -1.624 0.00 0.00 H+0 HETATM 95 H UNK 0 -11.816 -9.274 -2.300 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.469 -9.696 -0.262 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.044 -8.118 -1.134 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.515 -6.957 0.584 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.839 -8.553 1.304 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.134 -7.228 2.504 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.528 -8.852 1.970 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.355 -7.620 0.025 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.916 -7.013 1.674 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.059 -5.691 -0.104 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.444 -5.149 1.527 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.153 -4.998 0.551 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.869 -5.545 -1.019 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.379 -3.654 -1.105 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.937 -3.092 0.514 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.402 -3.181 -2.117 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.956 -1.385 -0.912 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.234 -2.627 0.704 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.819 -3.870 -0.478 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.896 -2.406 -2.055 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.067 -2.189 -0.516 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.135 -0.291 -1.669 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.004 -0.616 1.081 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.245 1.562 -1.006 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.108 0.133 0.881 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.935 2.561 0.485 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.449 1.488 -0.939 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.375 0.806 0.490 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.470 1.295 2.580 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.279 3.549 -0.156 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.381 3.929 -0.002 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.361 5.447 -1.838 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.641 6.582 -0.492 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.763 7.192 -1.923 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.159 6.017 -2.151 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.744 4.395 -3.107 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.525 6.484 1.199 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.491 6.219 -0.631 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.908 8.187 -0.021 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.679 8.275 1.555 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.452 9.921 -0.076 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.927 9.273 -1.652 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.063 9.674 2.559 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.373 9.132 2.732 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.129 5.654 2.010 0.00 0.00 H+0 HETATM 140 H UNK 0 1.601 5.007 -1.058 0.00 0.00 H+0 HETATM 141 H UNK 0 0.203 7.456 -1.980 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.745 5.868 -2.197 0.00 0.00 H+0 HETATM 143 H UNK 0 0.868 6.089 -2.860 0.00 0.00 H+0 HETATM 144 H UNK 0 1.436 7.802 -0.179 0.00 0.00 H+0 HETATM 145 H UNK 0 3.567 5.084 -0.690 0.00 0.00 H+0 HETATM 146 H UNK 0 5.993 5.646 -0.342 0.00 0.00 H+0 HETATM 147 H UNK 0 5.018 7.084 -0.709 0.00 0.00 H+0 HETATM 148 H UNK 0 7.428 5.830 1.916 0.00 0.00 H+0 HETATM 149 H UNK 0 6.412 6.442 3.242 0.00 0.00 H+0 HETATM 150 H UNK 0 4.695 4.910 2.131 0.00 0.00 H+0 HETATM 151 H UNK 0 5.308 1.728 0.747 0.00 0.00 H+0 HETATM 152 H UNK 0 5.243 3.393 -0.960 0.00 0.00 H+0 HETATM 153 H UNK 0 3.497 2.911 -1.416 0.00 0.00 H+0 HETATM 154 H UNK 0 4.792 1.424 -4.099 0.00 0.00 H+0 HETATM 155 H UNK 0 5.591 2.919 -3.563 0.00 0.00 H+0 HETATM 156 H UNK 0 2.454 1.278 -0.171 0.00 0.00 H+0 HETATM 157 H UNK 0 4.270 -1.661 -0.145 0.00 0.00 H+0 HETATM 158 H UNK 0 5.878 -0.516 1.222 0.00 0.00 H+0 HETATM 159 H UNK 0 5.055 -1.145 2.749 0.00 0.00 H+0 HETATM 160 H UNK 0 7.097 -2.273 2.187 0.00 0.00 H+0 HETATM 161 H UNK 0 5.757 -3.430 2.157 0.00 0.00 H+0 HETATM 162 H UNK 0 5.791 -2.866 -0.538 0.00 0.00 H+0 HETATM 163 H UNK 0 7.234 -1.954 -0.094 0.00 0.00 H+0 HETATM 164 H UNK 0 7.734 -4.172 -0.994 0.00 0.00 H+0 HETATM 165 H UNK 0 6.848 -4.926 0.336 0.00 0.00 H+0 HETATM 166 H UNK 0 8.587 -3.948 1.958 0.00 0.00 H+0 HETATM 167 H UNK 0 9.248 -4.978 0.692 0.00 0.00 H+0 HETATM 168 H UNK 0 9.174 -1.892 0.564 0.00 0.00 H+0 HETATM 169 H UNK 0 9.941 -3.017 -0.585 0.00 0.00 H+0 HETATM 170 H UNK 0 11.527 -2.050 1.248 0.00 0.00 H+0 HETATM 171 H UNK 0 10.620 -3.020 2.412 0.00 0.00 H+0 HETATM 172 H UNK 0 12.763 -4.052 2.842 0.00 0.00 H+0 HETATM 173 H UNK 0 12.784 -5.667 2.035 0.00 0.00 H+0 HETATM 174 H UNK 0 15.003 -4.418 1.675 0.00 0.00 H+0 HETATM 175 H UNK 0 14.083 -3.062 1.015 0.00 0.00 H+0 HETATM 176 H UNK 0 14.187 -5.935 -0.118 0.00 0.00 H+0 HETATM 177 H UNK 0 13.382 -4.567 -0.938 0.00 0.00 H+0 HETATM 178 H UNK 0 15.377 -3.311 -1.102 0.00 0.00 H+0 HETATM 179 H UNK 0 16.317 -4.671 -0.270 0.00 0.00 H+0 HETATM 180 H UNK 0 14.629 -4.799 -2.845 0.00 0.00 H+0 HETATM 181 H UNK 0 15.493 -6.209 -2.146 0.00 0.00 H+0 HETATM 182 H UNK 0 17.088 -3.684 -2.599 0.00 0.00 H+0 HETATM 183 H UNK 0 17.593 -5.404 -2.720 0.00 0.00 H+0 HETATM 184 H UNK 0 16.544 -4.672 -4.067 0.00 0.00 H+0 HETATM 185 H UNK 0 3.814 -3.479 1.435 0.00 0.00 H+0 HETATM 186 H UNK 0 0.117 -1.462 1.159 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.038 -3.157 0.731 0.00 0.00 H+0 HETATM 188 H UNK 0 0.474 -2.765 -1.417 0.00 0.00 H+0 HETATM 189 H UNK 0 2.103 -2.248 -0.974 0.00 0.00 H+0 HETATM 190 H UNK 0 1.333 -0.173 -1.726 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.746 -1.963 -0.954 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.318 -0.755 0.232 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.329 -0.308 -2.782 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 94 95 CONECT 3 2 4 96 97 CONECT 4 3 5 98 99 CONECT 5 4 6 100 101 CONECT 6 5 7 102 103 CONECT 7 6 8 104 105 CONECT 8 7 9 106 107 CONECT 9 8 10 108 109 CONECT 10 9 11 12 110 CONECT 11 10 111 CONECT 12 10 13 112 113 CONECT 13 12 14 114 115 CONECT 14 13 15 89 116 CONECT 15 14 16 117 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 118 CONECT 19 18 20 21 119 CONECT 20 19 120 121 122 CONECT 21 19 123 CONECT 22 18 23 124 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 29 125 CONECT 26 25 27 28 126 CONECT 27 26 127 128 129 CONECT 28 26 130 CONECT 29 25 30 131 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 39 132 CONECT 33 32 34 133 134 CONECT 34 33 35 36 135 CONECT 35 34 136 CONECT 36 34 37 38 CONECT 37 36 137 138 CONECT 38 36 CONECT 39 32 40 139 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 140 CONECT 43 42 141 142 143 CONECT 44 42 45 144 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 145 CONECT 48 47 49 146 147 CONECT 49 48 50 51 CONECT 50 49 148 149 CONECT 51 49 CONECT 52 47 53 150 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 151 CONECT 56 55 57 152 153 CONECT 57 56 58 59 CONECT 58 57 154 155 CONECT 59 57 CONECT 60 55 61 156 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 79 157 CONECT 64 63 65 158 159 CONECT 65 64 66 160 161 CONECT 66 65 67 162 163 CONECT 67 66 68 164 165 CONECT 68 67 69 166 167 CONECT 69 68 70 168 169 CONECT 70 69 71 170 171 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 172 173 CONECT 74 73 75 174 175 CONECT 75 74 76 176 177 CONECT 76 75 77 178 179 CONECT 77 76 78 180 181 CONECT 78 77 182 183 184 CONECT 79 63 80 185 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 186 187 CONECT 83 82 84 188 189 CONECT 84 83 85 190 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 191 192 CONECT 88 87 89 193 CONECT 89 88 90 14 CONECT 90 89 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 2 CONECT 96 3 CONECT 97 3 CONECT 98 4 CONECT 99 4 CONECT 100 5 CONECT 101 5 CONECT 102 6 CONECT 103 6 CONECT 104 7 CONECT 105 7 CONECT 106 8 CONECT 107 8 CONECT 108 9 CONECT 109 9 CONECT 110 10 CONECT 111 11 CONECT 112 12 CONECT 113 12 CONECT 114 13 CONECT 115 13 CONECT 116 14 CONECT 117 15 CONECT 118 18 CONECT 119 19 CONECT 120 20 CONECT 121 20 CONECT 122 20 CONECT 123 21 CONECT 124 22 CONECT 125 25 CONECT 126 26 CONECT 127 27 CONECT 128 27 CONECT 129 27 CONECT 130 28 CONECT 131 29 CONECT 132 32 CONECT 133 33 CONECT 134 33 CONECT 135 34 CONECT 136 35 CONECT 137 37 CONECT 138 37 CONECT 139 39 CONECT 140 42 CONECT 141 43 CONECT 142 43 CONECT 143 43 CONECT 144 44 CONECT 145 47 CONECT 146 48 CONECT 147 48 CONECT 148 50 CONECT 149 50 CONECT 150 52 CONECT 151 55 CONECT 152 56 CONECT 153 56 CONECT 154 58 CONECT 155 58 CONECT 156 60 CONECT 157 63 CONECT 158 64 CONECT 159 64 CONECT 160 65 CONECT 161 65 CONECT 162 66 CONECT 163 66 CONECT 164 67 CONECT 165 67 CONECT 166 68 CONECT 167 68 CONECT 168 69 CONECT 169 69 CONECT 170 70 CONECT 171 70 CONECT 172 73 CONECT 173 73 CONECT 174 74 CONECT 175 74 CONECT 176 75 CONECT 177 75 CONECT 178 76 CONECT 179 76 CONECT 180 77 CONECT 181 77 CONECT 182 78 CONECT 183 78 CONECT 184 78 CONECT 185 79 CONECT 186 82 CONECT 187 82 CONECT 188 83 CONECT 189 83 CONECT 190 84 CONECT 191 87 CONECT 192 87 CONECT 193 88 MASTER 0 0 0 0 0 0 0 0 193 0 386 0 END SMILES for NP0003569 (Arborcandin D)[H]O[C@@]([H])(C(=O)N([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H] INCHI for NP0003569 (Arborcandin D)InChI=1S/C59H103N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-36,38-44,49-50,73-74,76-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35+,36+,38-,39-,40-,41-,42-,43+,44-,49-,50-/m1/s1 3D Structure for NP0003569 (Arborcandin D) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H103N13O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1282.5460 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1281.75440 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-3-[(2R,5S,8R,11R,14R,17R,20R,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-17,20-bis[(1S)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-[(2R,5S,8R,11R,14R,17R,20R,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-17,20-bis[(1S)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(O)CCC1NC(=O)C(NC(=O)C(NC(=O)C(CC(O)C(N)=O)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCCCCCC(=O)CCCCCC)NC(=O)CCNC(=O)CNC1=O)C(C)O)C(C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H103N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-36,38-44,49-50,73-74,76-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CZQMSPFUTKQPKB-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019267 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8030876 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9855175 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
