Showing NP-Card for Brasilinolide C (NP0005155)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:29:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005155 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brasilinolide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Brasilinolide C is found in Nocardia brasiliensis. Brasilinolide C was first documented in 2004 (PMID: 14987008). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005155 (Brasilinolide C)
Mrv1652307012118013D
157160 0 0 0 0 999 V2000
12.0651 -0.0135 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3175 0.7096 -0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9940 0.7948 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3264 -0.4316 -0.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0007 -0.2017 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6221 -1.0281 1.3318 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7090 -0.0871 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 -1.6282 1.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0961 -2.5514 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 -2.2540 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7286 -3.2631 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 -1.3452 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1542 -2.1984 -2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -0.1791 -0.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1083 0.7260 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1848 -0.3845 -0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5258 -0.8966 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 0.8510 -0.3852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0108 0.6298 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 1.2657 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 0.6164 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 2.5809 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 3.6835 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 3.9152 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3483 4.2989 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1102 3.1291 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 4.9569 -0.9902 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3342 4.6123 -1.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5126 4.0487 -2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 5.7930 -1.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6330 5.4168 -0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5302 6.3992 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1012 4.0965 -1.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6068 3.9814 -1.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9911 3.0905 0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4500 3.3433 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6790 1.6436 -0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9770 1.4778 -1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9073 0.7727 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5919 -0.6061 0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2012 -0.4223 1.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6532 -1.2747 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2076 -2.3734 0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2596 -3.2262 -0.4121 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2725 -3.9635 0.4717 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5033 -5.3262 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 -3.6088 0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8345 -4.3112 0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4881 -5.3440 1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 -3.3912 1.8337 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7755 -3.8856 2.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0022 -2.8519 2.9595 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1921 -1.6315 2.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2383 -2.1226 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -0.9283 2.3347 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4962 0.1837 3.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 0.4412 1.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6664 0.9311 1.1414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9765 2.3310 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3403 -3.2750 0.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6387 -2.8563 0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6091 -3.2022 -1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8716 -1.3888 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5114 -1.2052 1.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3360 -0.8241 -1.5381 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7384 -1.0321 -2.0371 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2309 -2.2300 -1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5920 0.1417 -1.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9318 -0.3061 -1.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1655 0.1151 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8121 0.4706 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8292 -1.0836 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7111 1.7681 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7770 -1.2282 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4102 -1.7774 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7592 0.4627 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 -0.6822 3.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5160 0.6552 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -0.7658 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6491 -3.4770 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4348 -1.9511 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 -2.6778 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8668 -2.8911 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 -4.0714 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5498 -0.8993 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 -2.6446 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 -3.1057 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 -1.6787 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 0.4359 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 1.6528 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -1.2049 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -1.9859 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 -0.6143 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8289 -0.4098 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 1.7778 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 2.7144 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 4.4146 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 4.7805 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 3.0812 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5663 4.9351 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 2.4473 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 6.0794 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 4.7601 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 3.8760 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 3.5337 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 6.5246 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 6.3301 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6346 5.3592 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0794 7.2014 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6015 3.2937 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9166 4.0740 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0870 3.5259 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0429 4.9771 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4176 3.4374 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5731 4.4647 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7112 3.0703 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1321 2.9494 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9866 1.2494 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 0.5361 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6344 1.2226 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4206 0.7207 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9947 -0.0888 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7017 -1.9816 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8763 -3.9445 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7320 -2.5469 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -3.6340 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0883 -5.6165 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 -2.5066 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 -3.8303 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 -4.7954 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 -6.2062 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 -2.4073 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7336 -3.3495 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2049 -4.2253 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 -4.7711 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 -3.2623 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 -2.5253 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6617 -0.9364 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1033 -2.6303 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -1.4960 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 0.8205 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 0.2668 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 2.6640 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 2.4125 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 3.0674 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4443 -3.2799 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1748 -4.3420 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4637 -3.4553 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4105 -3.7031 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5466 -1.0407 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1296 -0.4409 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7689 -0.0538 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7777 -1.7733 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6950 -1.1223 -3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0515 -2.4779 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4610 0.9381 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3014 -0.2870 -2.6295 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
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 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
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
43 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
4 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 2 1 0 0 0 0
58 18 1 0 0 0 0
63 40 1 0 0 0 0
57 55 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
2 73 1 6 0 0 0
4 74 1 1 0 0 0
6 75 1 1 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
8 79 1 1 0 0 0
9 80 1 0 0 0 0
9 81 1 0 0 0 0
9 82 1 0 0 0 0
10 83 1 1 0 0 0
11 84 1 0 0 0 0
12 85 1 6 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
14 89 1 6 0 0 0
15 90 1 0 0 0 0
16 91 1 1 0 0 0
17 92 1 0 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
18 95 1 6 0 0 0
22 96 1 0 0 0 0
23 97 1 0 0 0 0
24 98 1 0 0 0 0
24 99 1 0 0 0 0
25100 1 1 0 0 0
26101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 1 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
31108 1 1 0 0 0
32109 1 0 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 1 0 0 0
36115 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 1 0 0 0
38119 1 0 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
41122 1 0 0 0 0
43123 1 1 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
45126 1 1 0 0 0
46127 1 0 0 0 0
47128 1 0 0 0 0
47129 1 0 0 0 0
48130 1 6 0 0 0
49131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 6 0 0 0
54139 1 0 0 0 0
55140 1 6 0 0 0
57141 1 1 0 0 0
58142 1 6 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
60146 1 0 0 0 0
60147 1 0 0 0 0
61148 1 1 0 0 0
62149 1 0 0 0 0
63150 1 6 0 0 0
64151 1 0 0 0 0
65152 1 0 0 0 0
65153 1 0 0 0 0
66154 1 6 0 0 0
67155 1 0 0 0 0
68156 1 6 0 0 0
69157 1 0 0 0 0
M END
3D MOL for NP0005155 (Brasilinolide C)
RDKit 3D
157160 0 0 0 0 0 0 0 0999 V2000
12.0651 -0.0135 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3175 0.7096 -0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9940 0.7948 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3264 -0.4316 -0.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0007 -0.2017 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6221 -1.0281 1.3318 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7090 -0.0871 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 -1.6282 1.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0961 -2.5514 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 -2.2540 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7286 -3.2631 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 -1.3452 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1542 -2.1984 -2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -0.1791 -0.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1083 0.7260 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1848 -0.3845 -0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5258 -0.8966 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 0.8510 -0.3852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0108 0.6298 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 1.2657 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 0.6164 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 2.5809 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 3.6835 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 3.9152 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 4.2989 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1102 3.1291 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 4.9569 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 4.6123 -1.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5126 4.0487 -2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 5.7930 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6330 5.4168 -0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5302 6.3992 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1012 4.0965 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 3.9814 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9911 3.0905 0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4500 3.3433 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6790 1.6436 -0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9770 1.4778 -1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9073 0.7727 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5919 -0.6061 0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2012 -0.4223 1.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6532 -1.2747 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2076 -2.3734 0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2596 -3.2262 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 -3.9635 0.4717 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5033 -5.3262 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 -3.6088 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -4.3112 0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4881 -5.3440 1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 -3.3912 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7755 -3.8856 2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -2.8519 2.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 -1.6315 2.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2383 -2.1226 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -0.9283 2.3347 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4962 0.1837 3.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 0.4412 1.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6664 0.9311 1.1414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9765 2.3310 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3403 -3.2750 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6387 -2.8563 0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6091 -3.2022 -1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8716 -1.3888 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.3360 -0.8241 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7384 -1.0321 -2.0371 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2309 -2.2300 -1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5920 0.1417 -1.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9318 -0.3061 -1.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1655 0.1151 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7592 0.4627 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5160 0.6552 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -0.7658 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6491 -3.4770 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4348 -1.9511 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6327 -4.0714 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5498 -0.8993 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6142 -3.1057 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8056 0.4359 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 1.6528 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -1.2049 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -1.9859 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 -0.6143 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2122 4.4146 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 4.7805 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 3.0812 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5663 4.9351 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5731 4.4647 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7112 3.0703 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1321 2.9494 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9866 1.2494 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 0.5361 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6344 1.2226 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4206 0.7207 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9947 -0.0888 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7017 -1.9816 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1033 -2.6303 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -1.4960 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 0.8205 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 0.2668 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 2.6640 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 2.4125 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 3.0674 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4443 -3.2799 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.0515 -2.4779 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4610 0.9381 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3014 -0.2870 -2.6295 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
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
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35 36 1 0
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37 38 1 0
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40 41 1 1
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
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53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
43 60 1 0
60 61 1 0
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4 65 1 0
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66 68 1 0
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68 2 1 0
58 18 1 0
63 40 1 0
57 55 1 0
1 70 1 0
1 71 1 0
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2 73 1 6
4 74 1 1
6 75 1 1
7 76 1 0
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8 79 1 1
9 80 1 0
9 81 1 0
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10 83 1 1
11 84 1 0
12 85 1 6
13 86 1 0
13 87 1 0
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14 89 1 6
15 90 1 0
16 91 1 1
17 92 1 0
17 93 1 0
17 94 1 0
18 95 1 6
22 96 1 0
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24 98 1 0
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25100 1 1
26101 1 0
27102 1 0
27103 1 0
28104 1 1
29105 1 0
30106 1 0
30107 1 0
31108 1 1
32109 1 0
33110 1 0
33111 1 0
34112 1 0
34113 1 0
35114 1 1
36115 1 0
36116 1 0
36117 1 0
37118 1 1
38119 1 0
39120 1 0
39121 1 0
41122 1 0
43123 1 1
44124 1 0
44125 1 0
45126 1 1
46127 1 0
47128 1 0
47129 1 0
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49131 1 0
50132 1 0
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51134 1 0
51135 1 0
52136 1 0
52137 1 0
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54139 1 0
55140 1 6
57141 1 1
58142 1 6
59143 1 0
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60146 1 0
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61148 1 1
62149 1 0
63150 1 6
64151 1 0
65152 1 0
65153 1 0
66154 1 6
67155 1 0
68156 1 6
69157 1 0
M END
3D SDF for NP0005155 (Brasilinolide C)
Mrv1652307012118013D
157160 0 0 0 0 999 V2000
12.0651 -0.0135 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3175 0.7096 -0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9940 0.7948 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3264 -0.4316 -0.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0007 -0.2017 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6221 -1.0281 1.3318 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7090 -0.0871 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 -1.6282 1.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0961 -2.5514 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 -2.2540 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7286 -3.2631 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 -1.3452 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1542 -2.1984 -2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -0.1791 -0.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1083 0.7260 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1848 -0.3845 -0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5258 -0.8966 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 0.8510 -0.3852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0108 0.6298 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 1.2657 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 0.6164 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 2.5809 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 3.6835 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 3.9152 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3483 4.2989 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1102 3.1291 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 4.9569 -0.9902 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3342 4.6123 -1.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5126 4.0487 -2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 5.7930 -1.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6330 5.4168 -0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5302 6.3992 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1012 4.0965 -1.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6068 3.9814 -1.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9911 3.0905 0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4500 3.3433 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6790 1.6436 -0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9770 1.4778 -1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9073 0.7727 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5919 -0.6061 0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2012 -0.4223 1.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6532 -1.2747 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2076 -2.3734 0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2596 -3.2262 -0.4121 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2725 -3.9635 0.4717 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5033 -5.3262 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 -3.6088 0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8345 -4.3112 0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4881 -5.3440 1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 -3.3912 1.8337 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7755 -3.8856 2.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0022 -2.8519 2.9595 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1921 -1.6315 2.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2383 -2.1226 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -0.9283 2.3347 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4962 0.1837 3.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 0.4412 1.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6664 0.9311 1.1414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9765 2.3310 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3403 -3.2750 0.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6387 -2.8563 0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6091 -3.2022 -1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8716 -1.3888 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5114 -1.2052 1.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3360 -0.8241 -1.5381 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7384 -1.0321 -2.0371 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2309 -2.2300 -1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5920 0.1417 -1.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9318 -0.3061 -1.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1655 0.1151 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8121 0.4706 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8292 -1.0836 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7111 1.7681 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7770 -1.2282 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4102 -1.7774 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7592 0.4627 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 -0.6822 3.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5160 0.6552 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -0.7658 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6491 -3.4770 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4348 -1.9511 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 -2.6778 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8668 -2.8911 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 -4.0714 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5498 -0.8993 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 -2.6446 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 -3.1057 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 -1.6787 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 0.4359 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 1.6528 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -1.2049 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -1.9859 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 -0.6143 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8289 -0.4098 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 1.7778 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 2.7144 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 4.4146 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 4.7805 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 3.0812 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5663 4.9351 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 2.4473 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 6.0794 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 4.7601 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 3.8760 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 3.5337 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3485 6.3301 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6346 5.3592 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0794 7.2014 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0046 -3.2623 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1033 -2.6303 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -1.4960 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 0.8205 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 0.2668 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 2.6640 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 2.4125 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 3.0674 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1296 -0.4409 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7689 -0.0538 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7777 -1.7733 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6950 -1.1223 -3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0515 -2.4779 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4610 0.9381 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3014 -0.2870 -2.6295 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
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 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
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
43 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
4 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 2 1 0 0 0 0
58 18 1 0 0 0 0
63 40 1 0 0 0 0
57 55 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
2 73 1 6 0 0 0
4 74 1 1 0 0 0
6 75 1 1 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
8 79 1 1 0 0 0
9 80 1 0 0 0 0
9 81 1 0 0 0 0
9 82 1 0 0 0 0
10 83 1 1 0 0 0
11 84 1 0 0 0 0
12 85 1 6 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
14 89 1 6 0 0 0
15 90 1 0 0 0 0
16 91 1 1 0 0 0
17 92 1 0 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
18 95 1 6 0 0 0
22 96 1 0 0 0 0
23 97 1 0 0 0 0
24 98 1 0 0 0 0
24 99 1 0 0 0 0
25100 1 1 0 0 0
26101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 1 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
31108 1 1 0 0 0
32109 1 0 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 1 0 0 0
36115 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 1 0 0 0
38119 1 0 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
41122 1 0 0 0 0
43123 1 1 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
45126 1 1 0 0 0
46127 1 0 0 0 0
47128 1 0 0 0 0
47129 1 0 0 0 0
48130 1 6 0 0 0
49131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 6 0 0 0
54139 1 0 0 0 0
55140 1 6 0 0 0
57141 1 1 0 0 0
58142 1 6 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
60146 1 0 0 0 0
60147 1 0 0 0 0
61148 1 1 0 0 0
62149 1 0 0 0 0
63150 1 6 0 0 0
64151 1 0 0 0 0
65152 1 0 0 0 0
65153 1 0 0 0 0
66154 1 6 0 0 0
67155 1 0 0 0 0
68156 1 6 0 0 0
69157 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005155
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\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])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]2([H])O[C@@]2([H])[C@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H88O20/c1-23-14-15-32(52)18-33(53)16-31(51)11-9-13-40(59)67-45(26(4)43(61)25(3)42(60)24(2)28(6)65-41-21-37(56)44(62)29(7)66-41)27(5)46-47(68-46)36(55)12-8-10-30(50)17-34(54)19-35-20-38(57)48(63)49(64,69-35)22-39(23)58/h9,13,23-39,41-48,50-58,60-64H,8,10-12,14-22H2,1-7H3/b13-9-/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49+/m1/s1
> <INCHI_KEY>
GCFWHLMSTULBNF-XQIJSJRFSA-N
> <FORMULA>
C49H88O20
> <MOLECULAR_WEIGHT>
997.223
> <EXACT_MASS>
996.586895234
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
107.61683726134208
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5R,9S,10S,12S,13R,14R,17Z,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-16-one
> <ALOGPS_LOGP>
-1.04
> <JCHEM_LOGP>
-1.3970817810000011
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.797160357240433
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.944607099292336
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9955213341106175
> <JCHEM_POLAR_SURFACE_AREA>
349.74
> <JCHEM_REFRACTIVITY>
248.2268
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,9S,10S,12S,13R,14R,17Z,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-16-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005155 (Brasilinolide C)
RDKit 3D
157160 0 0 0 0 0 0 0 0999 V2000
12.0651 -0.0135 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3175 0.7096 -0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9940 0.7948 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3264 -0.4316 -0.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0007 -0.2017 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6221 -1.0281 1.3318 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7090 -0.0871 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 -1.6282 1.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0961 -2.5514 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 -2.2540 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7286 -3.2631 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 -1.3452 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1542 -2.1984 -2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -0.1791 -0.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1083 0.7260 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1848 -0.3845 -0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5258 -0.8966 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 0.8510 -0.3852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0108 0.6298 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 1.2657 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 0.6164 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 2.5809 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 3.6835 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 3.9152 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 4.2989 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1102 3.1291 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 4.9569 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 4.6123 -1.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5126 4.0487 -2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 5.7930 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6330 5.4168 -0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5302 6.3992 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1012 4.0965 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 3.9814 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9911 3.0905 0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4500 3.3433 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6790 1.6436 -0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9770 1.4778 -1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9073 0.7727 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5919 -0.6061 0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2012 -0.4223 1.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6532 -1.2747 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2076 -2.3734 0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2596 -3.2262 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 -3.9635 0.4717 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5033 -5.3262 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 -3.6088 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -4.3112 0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4881 -5.3440 1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 -3.3912 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7755 -3.8856 2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -2.8519 2.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 -1.6315 2.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2383 -2.1226 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -0.9283 2.3347 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4962 0.1837 3.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 0.4412 1.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6664 0.9311 1.1414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9765 2.3310 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3403 -3.2750 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6387 -2.8563 0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6091 -3.2022 -1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8716 -1.3888 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5114 -1.2052 1.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3360 -0.8241 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7384 -1.0321 -2.0371 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2309 -2.2300 -1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5920 0.1417 -1.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9318 -0.3061 -1.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1655 0.1151 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8121 0.4706 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8292 -1.0836 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7111 1.7681 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7770 -1.2282 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4102 -1.7774 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7592 0.4627 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 -0.6822 3.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5160 0.6552 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -0.7658 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6491 -3.4770 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4348 -1.9511 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 -2.6778 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8668 -2.8911 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 -4.0714 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5498 -0.8993 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 -2.6446 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 -3.1057 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 -1.6787 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 0.4359 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 1.6528 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -1.2049 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -1.9859 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 -0.6143 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8289 -0.4098 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 1.7778 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 2.7144 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 4.4146 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 4.7805 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 3.0812 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5663 4.9351 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 2.4473 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 6.0794 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 4.7601 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 3.8760 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 3.5337 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 6.5246 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 6.3301 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6346 5.3592 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0794 7.2014 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6015 3.2937 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9166 4.0740 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0870 3.5259 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0429 4.9771 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4176 3.4374 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5731 4.4647 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7112 3.0703 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1321 2.9494 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9866 1.2494 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 0.5361 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6344 1.2226 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4206 0.7207 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9947 -0.0888 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7017 -1.9816 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8763 -3.9445 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7320 -2.5469 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -3.6340 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0883 -5.6165 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 -2.5066 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 -3.8303 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 -4.7954 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 -6.2062 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 -2.4073 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7336 -3.3495 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2049 -4.2253 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 -4.7711 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 -3.2623 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 -2.5253 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6617 -0.9364 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1033 -2.6303 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -1.4960 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 0.8205 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 0.2668 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 2.6640 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 2.4125 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 3.0674 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4443 -3.2799 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1748 -4.3420 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4637 -3.4553 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4105 -3.7031 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5466 -1.0407 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1296 -0.4409 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7689 -0.0538 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7777 -1.7733 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6950 -1.1223 -3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0515 -2.4779 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4610 0.9381 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3014 -0.2870 -2.6295 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
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 1
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
43 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
4 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 2 1 0
58 18 1 0
63 40 1 0
57 55 1 0
1 70 1 0
1 71 1 0
1 72 1 0
2 73 1 6
4 74 1 1
6 75 1 1
7 76 1 0
7 77 1 0
7 78 1 0
8 79 1 1
9 80 1 0
9 81 1 0
9 82 1 0
10 83 1 1
11 84 1 0
12 85 1 6
13 86 1 0
13 87 1 0
13 88 1 0
14 89 1 6
15 90 1 0
16 91 1 1
17 92 1 0
17 93 1 0
17 94 1 0
18 95 1 6
22 96 1 0
23 97 1 0
24 98 1 0
24 99 1 0
25100 1 1
26101 1 0
27102 1 0
27103 1 0
28104 1 1
29105 1 0
30106 1 0
30107 1 0
31108 1 1
32109 1 0
33110 1 0
33111 1 0
34112 1 0
34113 1 0
35114 1 1
36115 1 0
36116 1 0
36117 1 0
37118 1 1
38119 1 0
39120 1 0
39121 1 0
41122 1 0
43123 1 1
44124 1 0
44125 1 0
45126 1 1
46127 1 0
47128 1 0
47129 1 0
48130 1 6
49131 1 0
50132 1 0
50133 1 0
51134 1 0
51135 1 0
52136 1 0
52137 1 0
53138 1 6
54139 1 0
55140 1 6
57141 1 1
58142 1 6
59143 1 0
59144 1 0
59145 1 0
60146 1 0
60147 1 0
61148 1 1
62149 1 0
63150 1 6
64151 1 0
65152 1 0
65153 1 0
66154 1 6
67155 1 0
68156 1 6
69157 1 0
M END
PDB for NP0005155 (Brasilinolide C)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 12.065 -0.014 0.758 0.00 0.00 C+0 HETATM 2 C UNK 0 11.318 0.710 -0.336 0.00 0.00 C+0 HETATM 3 O UNK 0 9.994 0.795 0.011 0.00 0.00 O+0 HETATM 4 C UNK 0 9.326 -0.432 -0.088 0.00 0.00 C+0 HETATM 5 O UNK 0 8.001 -0.202 0.310 0.00 0.00 O+0 HETATM 6 C UNK 0 7.622 -1.028 1.332 0.00 0.00 C+0 HETATM 7 C UNK 0 7.709 -0.087 2.598 0.00 0.00 C+0 HETATM 8 C UNK 0 6.269 -1.628 1.299 0.00 0.00 C+0 HETATM 9 C UNK 0 6.096 -2.551 2.522 0.00 0.00 C+0 HETATM 10 C UNK 0 5.816 -2.254 0.033 0.00 0.00 C+0 HETATM 11 O UNK 0 6.729 -3.263 -0.317 0.00 0.00 O+0 HETATM 12 C UNK 0 5.542 -1.345 -1.103 0.00 0.00 C+0 HETATM 13 C UNK 0 5.154 -2.198 -2.292 0.00 0.00 C+0 HETATM 14 C UNK 0 4.660 -0.179 -0.887 0.00 0.00 C+0 HETATM 15 O UNK 0 5.108 0.726 0.051 0.00 0.00 O+0 HETATM 16 C UNK 0 3.185 -0.385 -0.861 0.00 0.00 C+0 HETATM 17 C UNK 0 2.526 -0.897 -2.092 0.00 0.00 C+0 HETATM 18 C UNK 0 2.409 0.851 -0.385 0.00 0.00 C+0 HETATM 19 O UNK 0 1.011 0.630 -0.450 0.00 0.00 O+0 HETATM 20 C UNK 0 0.116 1.266 -1.259 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.966 0.616 -1.529 0.00 0.00 O+0 HETATM 22 C UNK 0 0.239 2.581 -1.852 0.00 0.00 C+0 HETATM 23 C UNK 0 0.583 3.684 -1.205 0.00 0.00 C+0 HETATM 24 C UNK 0 0.121 3.915 0.171 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.348 4.299 0.246 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.110 3.129 0.460 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.865 4.957 -0.990 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.334 4.612 -1.244 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.513 4.049 -2.495 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.243 5.793 -1.108 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.633 5.417 -0.648 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.530 6.399 -1.055 0.00 0.00 O+0 HETATM 33 C UNK 0 -6.101 4.096 -1.231 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.607 3.981 -1.061 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.991 3.091 0.099 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.450 3.343 0.409 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.679 1.644 -0.136 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.977 1.478 -1.345 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.907 0.773 -0.109 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.592 -0.606 0.446 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.201 -0.422 1.777 0.00 0.00 O+0 HETATM 42 O UNK 0 -7.653 -1.275 -0.311 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.208 -2.373 0.426 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.260 -3.226 -0.412 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.272 -3.963 0.472 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.503 -5.326 0.374 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.872 -3.609 0.016 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.834 -4.311 0.864 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.488 -5.344 1.553 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.164 -3.391 1.834 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.776 -3.886 2.205 0.00 0.00 C+0 HETATM 52 C UNK 0 0.002 -2.852 2.959 0.00 0.00 C+0 HETATM 53 C UNK 0 0.192 -1.632 2.080 0.00 0.00 C+0 HETATM 54 O UNK 0 0.238 -2.123 0.754 0.00 0.00 O+0 HETATM 55 C UNK 0 1.500 -0.928 2.335 0.00 0.00 C+0 HETATM 56 O UNK 0 1.496 0.184 3.245 0.00 0.00 O+0 HETATM 57 C UNK 0 1.441 0.441 1.903 0.00 0.00 C+0 HETATM 58 C UNK 0 2.666 0.931 1.141 0.00 0.00 C+0 HETATM 59 C UNK 0 2.977 2.331 1.568 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.340 -3.275 0.865 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.639 -2.856 0.240 0.00 0.00 C+0 HETATM 62 O UNK 0 -9.609 -3.202 -1.102 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.872 -1.389 0.445 0.00 0.00 C+0 HETATM 64 O UNK 0 -10.511 -1.205 1.689 0.00 0.00 O+0 HETATM 65 C UNK 0 9.336 -0.824 -1.538 0.00 0.00 C+0 HETATM 66 C UNK 0 10.738 -1.032 -2.037 0.00 0.00 C+0 HETATM 67 O UNK 0 11.231 -2.230 -1.545 0.00 0.00 O+0 HETATM 68 C UNK 0 11.592 0.142 -1.689 0.00 0.00 C+0 HETATM 69 O UNK 0 12.932 -0.306 -1.691 0.00 0.00 O+0 HETATM 70 H UNK 0 13.165 0.115 0.590 0.00 0.00 H+0 HETATM 71 H UNK 0 11.812 0.471 1.718 0.00 0.00 H+0 HETATM 72 H UNK 0 11.829 -1.084 0.771 0.00 0.00 H+0 HETATM 73 H UNK 0 11.711 1.768 -0.361 0.00 0.00 H+0 HETATM 74 H UNK 0 9.777 -1.228 0.519 0.00 0.00 H+0 HETATM 75 H UNK 0 8.410 -1.777 1.568 0.00 0.00 H+0 HETATM 76 H UNK 0 6.759 0.463 2.695 0.00 0.00 H+0 HETATM 77 H UNK 0 7.999 -0.682 3.479 0.00 0.00 H+0 HETATM 78 H UNK 0 8.516 0.655 2.445 0.00 0.00 H+0 HETATM 79 H UNK 0 5.565 -0.766 1.584 0.00 0.00 H+0 HETATM 80 H UNK 0 6.649 -3.477 2.373 0.00 0.00 H+0 HETATM 81 H UNK 0 6.435 -1.951 3.395 0.00 0.00 H+0 HETATM 82 H UNK 0 4.997 -2.678 2.640 0.00 0.00 H+0 HETATM 83 H UNK 0 4.867 -2.891 0.249 0.00 0.00 H+0 HETATM 84 H UNK 0 6.633 -4.071 0.242 0.00 0.00 H+0 HETATM 85 H UNK 0 6.550 -0.899 -1.411 0.00 0.00 H+0 HETATM 86 H UNK 0 6.138 -2.645 -2.693 0.00 0.00 H+0 HETATM 87 H UNK 0 4.614 -3.106 -1.963 0.00 0.00 H+0 HETATM 88 H UNK 0 4.749 -1.679 -3.141 0.00 0.00 H+0 HETATM 89 H UNK 0 4.806 0.436 -1.882 0.00 0.00 H+0 HETATM 90 H UNK 0 5.164 1.653 -0.223 0.00 0.00 H+0 HETATM 91 H UNK 0 3.018 -1.205 -0.072 0.00 0.00 H+0 HETATM 92 H UNK 0 2.630 -1.986 -2.159 0.00 0.00 H+0 HETATM 93 H UNK 0 1.435 -0.614 -2.000 0.00 0.00 H+0 HETATM 94 H UNK 0 2.829 -0.410 -3.040 0.00 0.00 H+0 HETATM 95 H UNK 0 2.729 1.778 -0.839 0.00 0.00 H+0 HETATM 96 H UNK 0 0.037 2.714 -2.934 0.00 0.00 H+0 HETATM 97 H UNK 0 1.212 4.415 -1.718 0.00 0.00 H+0 HETATM 98 H UNK 0 0.673 4.781 0.582 0.00 0.00 H+0 HETATM 99 H UNK 0 0.293 3.081 0.850 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.566 4.935 1.143 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.498 2.447 0.831 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.860 6.079 -0.853 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.278 4.760 -1.891 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.627 3.876 -0.449 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.743 3.534 -2.786 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.854 6.525 -0.386 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.348 6.330 -2.096 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.635 5.359 0.452 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.079 7.201 -1.404 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.601 3.294 -0.663 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.917 4.074 -2.319 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.087 3.526 -1.968 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.043 4.977 -0.854 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.418 3.437 0.986 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.573 4.465 0.368 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.711 3.070 1.448 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.132 2.949 -0.353 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.987 1.249 0.665 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.914 0.536 -1.601 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.634 1.223 0.601 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.421 0.721 -1.086 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.995 -0.089 2.263 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.702 -1.982 1.331 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.876 -3.945 -0.995 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.732 -2.547 -1.104 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.330 -3.634 1.540 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.088 -5.617 1.129 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.750 -2.507 0.156 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.736 -3.830 -1.069 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.117 -4.795 0.177 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.996 -6.206 1.448 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.080 -2.407 1.371 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.734 -3.349 2.801 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.205 -4.225 1.331 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.897 -4.771 2.873 0.00 0.00 H+0 HETATM 136 H UNK 0 1.005 -3.262 3.165 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.524 -2.525 3.881 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.662 -0.936 2.138 0.00 0.00 H+0 HETATM 139 H UNK 0 1.103 -2.630 0.707 0.00 0.00 H+0 HETATM 140 H UNK 0 2.430 -1.496 2.405 0.00 0.00 H+0 HETATM 141 H UNK 0 0.480 0.821 1.521 0.00 0.00 H+0 HETATM 142 H UNK 0 3.475 0.267 1.460 0.00 0.00 H+0 HETATM 143 H UNK 0 2.202 2.664 2.289 0.00 0.00 H+0 HETATM 144 H UNK 0 3.951 2.413 2.097 0.00 0.00 H+0 HETATM 145 H UNK 0 2.928 3.067 0.732 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.444 -3.280 1.986 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.175 -4.342 0.593 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.464 -3.455 0.715 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.411 -3.703 -1.367 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.547 -1.041 -0.366 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.130 -0.441 1.657 0.00 0.00 H+0 HETATM 152 H UNK 0 8.769 -0.054 -2.087 0.00 0.00 H+0 HETATM 153 H UNK 0 8.778 -1.773 -1.676 0.00 0.00 H+0 HETATM 154 H UNK 0 10.695 -1.122 -3.145 0.00 0.00 H+0 HETATM 155 H UNK 0 12.052 -2.478 -2.051 0.00 0.00 H+0 HETATM 156 H UNK 0 11.461 0.938 -2.454 0.00 0.00 H+0 HETATM 157 H UNK 0 13.301 -0.287 -2.630 0.00 0.00 H+0 CONECT 1 2 70 71 72 CONECT 2 1 3 68 73 CONECT 3 2 4 CONECT 4 3 5 65 74 CONECT 5 4 6 CONECT 6 5 7 8 75 CONECT 7 6 76 77 78 CONECT 8 6 9 10 79 CONECT 9 8 80 81 82 CONECT 10 8 11 12 83 CONECT 11 10 84 CONECT 12 10 13 14 85 CONECT 13 12 86 87 88 CONECT 14 12 15 16 89 CONECT 15 14 90 CONECT 16 14 17 18 91 CONECT 17 16 92 93 94 CONECT 18 16 19 58 95 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 96 CONECT 23 22 24 97 CONECT 24 23 25 98 99 CONECT 25 24 26 27 100 CONECT 26 25 101 CONECT 27 25 28 102 103 CONECT 28 27 29 30 104 CONECT 29 28 105 CONECT 30 28 31 106 107 CONECT 31 30 32 33 108 CONECT 32 31 109 CONECT 33 31 34 110 111 CONECT 34 33 35 112 113 CONECT 35 34 36 37 114 CONECT 36 35 115 116 117 CONECT 37 35 38 39 118 CONECT 38 37 119 CONECT 39 37 40 120 121 CONECT 40 39 41 42 63 CONECT 41 40 122 CONECT 42 40 43 CONECT 43 42 44 60 123 CONECT 44 43 45 124 125 CONECT 45 44 46 47 126 CONECT 46 45 127 CONECT 47 45 48 128 129 CONECT 48 47 49 50 130 CONECT 49 48 131 CONECT 50 48 51 132 133 CONECT 51 50 52 134 135 CONECT 52 51 53 136 137 CONECT 53 52 54 55 138 CONECT 54 53 139 CONECT 55 53 56 57 140 CONECT 56 55 57 CONECT 57 56 58 55 141 CONECT 58 57 59 18 142 CONECT 59 58 143 144 145 CONECT 60 43 61 146 147 CONECT 61 60 62 63 148 CONECT 62 61 149 CONECT 63 61 64 40 150 CONECT 64 63 151 CONECT 65 4 66 152 153 CONECT 66 65 67 68 154 CONECT 67 66 155 CONECT 68 66 69 2 156 CONECT 69 68 157 CONECT 70 1 CONECT 71 1 CONECT 72 1 CONECT 73 2 CONECT 74 4 CONECT 75 6 CONECT 76 7 CONECT 77 7 CONECT 78 7 CONECT 79 8 CONECT 80 9 CONECT 81 9 CONECT 82 9 CONECT 83 10 CONECT 84 11 CONECT 85 12 CONECT 86 13 CONECT 87 13 CONECT 88 13 CONECT 89 14 CONECT 90 15 CONECT 91 16 CONECT 92 17 CONECT 93 17 CONECT 94 17 CONECT 95 18 CONECT 96 22 CONECT 97 23 CONECT 98 24 CONECT 99 24 CONECT 100 25 CONECT 101 26 CONECT 102 27 CONECT 103 27 CONECT 104 28 CONECT 105 29 CONECT 106 30 CONECT 107 30 CONECT 108 31 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 34 CONECT 113 34 CONECT 114 35 CONECT 115 36 CONECT 116 36 CONECT 117 36 CONECT 118 37 CONECT 119 38 CONECT 120 39 CONECT 121 39 CONECT 122 41 CONECT 123 43 CONECT 124 44 CONECT 125 44 CONECT 126 45 CONECT 127 46 CONECT 128 47 CONECT 129 47 CONECT 130 48 CONECT 131 49 CONECT 132 50 CONECT 133 50 CONECT 134 51 CONECT 135 51 CONECT 136 52 CONECT 137 52 CONECT 138 53 CONECT 139 54 CONECT 140 55 CONECT 141 57 CONECT 142 58 CONECT 143 59 CONECT 144 59 CONECT 145 59 CONECT 146 60 CONECT 147 60 CONECT 148 61 CONECT 149 62 CONECT 150 63 CONECT 151 64 CONECT 152 65 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 69 MASTER 0 0 0 0 0 0 0 0 157 0 320 0 END SMILES for NP0005155 (Brasilinolide C)[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\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])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]2([H])O[C@@]2([H])[C@]1([H])C([H])([H])[H] INCHI for NP0005155 (Brasilinolide C)InChI=1S/C49H88O20/c1-23-14-15-32(52)18-33(53)16-31(51)11-9-13-40(59)67-45(26(4)43(61)25(3)42(60)24(2)28(6)65-41-21-37(56)44(62)29(7)66-41)27(5)46-47(68-46)36(55)12-8-10-30(50)17-34(54)19-35-20-38(57)48(63)49(64,69-35)22-39(23)58/h9,13,23-39,41-48,50-58,60-64H,8,10-12,14-22H2,1-7H3/b13-9-/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49+/m1/s1 3D Structure for NP0005155 (Brasilinolide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H88O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 997.2230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 996.58690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,5R,9S,10S,12S,13R,14R,17Z,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-16-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,5R,9S,10S,12S,13R,14R,17Z,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-16-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C[C@H](O)CCC[C@H](O)[C@@H]2O[C@H]2[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H88O20/c1-23-14-15-32(52)18-33(53)16-31(51)11-9-13-40(59)67-45(26(4)43(61)25(3)42(60)24(2)28(6)65-41-21-37(56)44(62)29(7)66-41)27(5)46-47(68-46)36(55)12-8-10-30(50)17-34(54)19-35-20-38(57)48(63)49(64,69-35)22-39(23)58/h9,13,23-39,41-48,50-58,60-64H,8,10-12,14-22H2,1-7H3/b13-9-/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GCFWHLMSTULBNF-XQIJSJRFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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