Showing NP-Card for Homotemsirolimus A (NP0009866)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:34:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009866 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Homotemsirolimus A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Homotemsirolimus A is found in Streptomyces hygroscopicus. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009866 (Homotemsirolimus A)
Mrv1652307012120353D
163166 0 0 0 0 999 V2000
-3.8973 -5.9419 -3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -6.1907 -1.9543 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3579 -4.9731 -1.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2208 -4.1593 -2.2633 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9164 -3.1308 -1.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9636 -2.4087 -0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8501 -1.7594 0.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0984 -1.2603 1.7041 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0310 -2.1311 2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 -2.3230 3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7146 0.0475 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1696 0.1747 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 0.9910 2.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.2533 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 1.2731 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2473 1.5804 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 2.6154 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 3.9595 0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1604 4.3429 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 4.2772 0.2284 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2874 4.9823 1.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4025 4.8334 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 4.6290 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 3.4774 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 5.5778 0.7718 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2133 6.8356 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 7.7683 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 5.0858 -0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8619 6.2407 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 4.4309 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 5.1393 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 3.2287 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 2.8130 -1.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3200 3.9176 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 1.9677 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 2.3895 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1715 0.7018 -0.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9769 -0.2820 -1.4418 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3053 -0.6760 -2.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0314 -1.6695 -3.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1301 -1.3972 -1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4763 -1.8395 -1.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1718 -2.5637 -0.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6762 -1.6052 0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6195 -0.5973 -0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8689 -0.5804 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3985 0.5126 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 1.5768 1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7087 0.4073 1.9474 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6417 -0.6571 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0982 1.7260 2.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1575 2.1030 3.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8231 0.0233 0.9993 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9952 -0.0434 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -0.8762 -1.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5920 0.0878 -2.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7115 -0.4309 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3481 -0.7696 -2.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1428 -1.3190 -1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 -1.6932 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -1.1719 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 -2.8795 0.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4731 -2.8894 1.2330 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2994 -4.1095 1.0862 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2972 -4.8152 -0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1763 -4.4314 -1.1462 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9547 -4.1291 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -5.0817 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -6.3308 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 -4.8472 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 -5.4132 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 -4.0243 -0.7397 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6649 -3.3874 -1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 -3.1734 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -6.1828 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -6.6360 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -4.9335 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6433 -6.8062 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -6.8069 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 -5.2989 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 -3.6578 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0027 -4.8046 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7208 -3.5651 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3944 -2.3378 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4961 -1.5691 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6464 -2.4507 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3830 -0.9089 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -0.9837 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -1.3162 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -2.7065 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 -2.9905 4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6320 -0.8250 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3737 0.5888 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5834 0.8243 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4117 1.5749 3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 1.4475 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 1.0283 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 0.9447 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 2.4523 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 4.6292 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2179 5.4527 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 3.8557 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2555 4.0450 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6568 3.3262 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 4.8552 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 6.0974 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 5.2338 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 3.8071 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 5.5291 3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 5.5147 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 7.9499 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 8.7021 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 7.4761 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 4.4482 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 6.6939 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 5.5834 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 5.9261 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 4.3743 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 2.5273 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 2.1382 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 4.6692 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 3.5218 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 4.3490 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 0.9376 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 0.2542 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 0.3662 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 0.2367 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -1.6481 -3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -2.6933 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 -1.3129 -4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -2.2741 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 -0.7479 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 -2.6021 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 -3.1934 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9442 -3.2631 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -1.0800 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 -2.1973 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 0.4216 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5119 -0.5478 3.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7312 -0.4889 3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6566 -1.6789 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0521 1.5615 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2382 2.5056 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1309 1.4191 4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5865 -0.9654 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9179 0.8208 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4163 0.8547 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2141 -1.8568 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3583 -1.0311 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3383 0.4333 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4949 -0.9992 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 0.2595 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5088 -0.8367 -3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -2.8517 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -1.9861 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -2.8097 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -3.9570 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -4.8603 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -5.9353 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -4.6271 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 -5.2585 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -3.5518 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 -2.6110 -2.1525 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
8 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 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
25 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
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 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
46 47 1 0 0 0 0
47 48 2 0 0 0 0
49 47 1 6 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
49 53 1 0 0 0 0
53 54 1 0 0 0 0
45 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
38 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 6 0 0 0
72 74 1 0 0 0 0
72 3 1 0 0 0 0
74 6 1 0 0 0 0
58 42 1 0 0 0 0
67 62 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 6 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 6 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 0 0 0 0
15 97 1 0 0 0 0
16 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 6 0 0 0
19101 1 0 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
21106 1 1 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
25110 1 1 0 0 0
27111 1 0 0 0 0
27112 1 0 0 0 0
27113 1 0 0 0 0
28114 1 1 0 0 0
29115 1 0 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
32119 1 0 0 0 0
33120 1 6 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 6 0 0 0
39127 1 6 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
42133 1 6 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
45138 1 6 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 1 0 0 0
57149 1 0 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
62154 1 1 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
73163 1 0 0 0 0
M END
3D MOL for NP0009866 (Homotemsirolimus A)
RDKit 3D
163166 0 0 0 0 0 0 0 0999 V2000
-3.8973 -5.9419 -3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -6.1907 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3579 -4.9731 -1.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2208 -4.1593 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9164 -3.1308 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 -2.4087 -0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8501 -1.7594 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0984 -1.2603 1.7041 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0310 -2.1311 2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 -2.3230 3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7146 0.0475 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1696 0.1747 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 0.9910 2.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.2533 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 1.2731 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2473 1.5804 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 2.6154 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 3.9595 0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1604 4.3429 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 4.2772 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 4.9823 1.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4025 4.8334 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 4.6290 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 3.4774 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 5.5778 0.7718 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2133 6.8356 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 7.7683 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 5.0858 -0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8619 6.2407 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 4.4309 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 5.1393 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 3.2287 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 2.8130 -1.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3200 3.9176 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 1.9677 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 2.3895 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1715 0.7018 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 -0.2820 -1.4418 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3053 -0.6760 -2.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0314 -1.6695 -3.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1301 -1.3972 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 -1.8395 -1.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1718 -2.5637 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 -1.6052 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6195 -0.5973 -0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8689 -0.5804 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3985 0.5126 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 1.5768 1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7087 0.4073 1.9474 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6417 -0.6571 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0982 1.7260 2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1575 2.1030 3.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8231 0.0233 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9952 -0.0434 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -0.8762 -1.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5920 0.0878 -2.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7115 -0.4309 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3481 -0.7696 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -1.3190 -1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 -1.6932 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -1.1719 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 -2.8795 0.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4731 -2.8894 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2994 -4.1095 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 -4.8152 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 -4.4314 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 -4.1291 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -5.0817 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -6.3308 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 -4.8472 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 -5.4132 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 -4.0243 -0.7397 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6649 -3.3874 -1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 -3.1734 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -6.1828 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -6.6360 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -4.9335 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6433 -6.8062 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -6.8069 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 -5.2989 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 -3.6578 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0027 -4.8046 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7208 -3.5651 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3944 -2.3378 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4961 -1.5691 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6464 -2.4507 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3830 -0.9089 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -0.9837 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -1.3162 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -2.7065 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 -2.9905 4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6320 -0.8250 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3737 0.5888 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5834 0.8243 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4117 1.5749 3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 1.4475 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 1.0283 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 0.9447 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 2.4523 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 4.6292 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2179 5.4527 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 3.8557 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2555 4.0450 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6568 3.3262 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 4.8552 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 6.0974 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 5.2338 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 3.8071 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 5.5291 3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 5.5147 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 7.9499 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 8.7021 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 7.4761 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 4.4482 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 6.6939 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 5.5834 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 5.9261 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 4.3743 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 2.5273 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 2.1382 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 4.6692 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 3.5218 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 4.3490 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 0.9376 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 0.2542 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 0.3662 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 0.2367 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -1.6481 -3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -2.6933 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 -1.3129 -4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -2.2741 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 -0.7479 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 -2.6021 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 -3.1934 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9442 -3.2631 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -1.0800 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 -2.1973 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 0.4216 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5119 -0.5478 3.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7312 -0.4889 3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6566 -1.6789 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0521 1.5615 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2382 2.5056 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1309 1.4191 4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5865 -0.9654 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9179 0.8208 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4163 0.8547 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2141 -1.8568 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3583 -1.0311 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3383 0.4333 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4949 -0.9992 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 0.2595 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5088 -0.8367 -3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -2.8517 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -1.9861 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -2.8097 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -3.9570 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -4.8603 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -5.9353 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -4.6271 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 -5.2585 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -3.5518 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 -2.6110 -2.1525 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
8 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
49 47 1 6
49 50 1 0
49 51 1 0
51 52 1 0
49 53 1 0
53 54 1 0
45 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
38 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 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 2 0
68 70 1 0
70 71 2 0
70 72 1 0
72 73 1 6
72 74 1 0
72 3 1 0
74 6 1 0
58 42 1 0
67 62 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 1
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 6
7 86 1 0
7 87 1 0
8 88 1 6
10 89 1 0
10 90 1 0
10 91 1 0
12 92 1 0
12 93 1 0
12 94 1 0
13 95 1 0
14 96 1 0
15 97 1 0
16 98 1 0
17 99 1 0
18100 1 6
19101 1 0
19102 1 0
19103 1 0
20104 1 0
20105 1 0
21106 1 1
22107 1 0
22108 1 0
22109 1 0
25110 1 1
27111 1 0
27112 1 0
27113 1 0
28114 1 1
29115 1 0
31116 1 0
31117 1 0
31118 1 0
32119 1 0
33120 1 6
34121 1 0
34122 1 0
34123 1 0
37124 1 0
37125 1 0
38126 1 6
39127 1 6
40128 1 0
40129 1 0
40130 1 0
41131 1 0
41132 1 0
42133 1 6
43134 1 0
43135 1 0
44136 1 0
44137 1 0
45138 1 6
50139 1 0
50140 1 0
50141 1 0
51142 1 0
51143 1 0
52144 1 0
53145 1 0
53146 1 0
54147 1 0
55148 1 1
57149 1 0
57150 1 0
57151 1 0
58152 1 0
58153 1 0
62154 1 1
63155 1 0
63156 1 0
64157 1 0
64158 1 0
65159 1 0
65160 1 0
66161 1 0
66162 1 0
73163 1 0
M END
3D SDF for NP0009866 (Homotemsirolimus A)
Mrv1652307012120353D
163166 0 0 0 0 999 V2000
-3.8973 -5.9419 -3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -6.1907 -1.9543 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3579 -4.9731 -1.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2208 -4.1593 -2.2633 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9164 -3.1308 -1.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9636 -2.4087 -0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8501 -1.7594 0.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0984 -1.2603 1.7041 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0310 -2.1311 2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 -2.3230 3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7146 0.0475 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1696 0.1747 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 0.9910 2.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.2533 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 1.2731 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2473 1.5804 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 2.6154 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 3.9595 0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1604 4.3429 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 4.2772 0.2284 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2874 4.9823 1.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4025 4.8334 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 4.6290 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 3.4774 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 5.5778 0.7718 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2133 6.8356 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 7.7683 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 5.0858 -0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8619 6.2407 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 4.4309 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 5.1393 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 3.2287 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 2.8130 -1.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3200 3.9176 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 1.9677 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 2.3895 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1715 0.7018 -0.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9769 -0.2820 -1.4418 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3053 -0.6760 -2.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0314 -1.6695 -3.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1301 -1.3972 -1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4763 -1.8395 -1.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1718 -2.5637 -0.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6762 -1.6052 0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6195 -0.5973 -0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8689 -0.5804 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3985 0.5126 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 1.5768 1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7087 0.4073 1.9474 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6417 -0.6571 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0982 1.7260 2.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1575 2.1030 3.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8231 0.0233 0.9993 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9952 -0.0434 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -0.8762 -1.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5920 0.0878 -2.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7115 -0.4309 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3481 -0.7696 -2.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1428 -1.3190 -1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 -1.6932 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -1.1719 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 -2.8795 0.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4731 -2.8894 1.2330 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2994 -4.1095 1.0862 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2972 -4.8152 -0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1763 -4.4314 -1.1462 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9547 -4.1291 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -5.0817 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -6.3308 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 -4.8472 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 -5.4132 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 -4.0243 -0.7397 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6649 -3.3874 -1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 -3.1734 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -6.1828 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -6.6360 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -4.9335 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6433 -6.8062 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -6.8069 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 -5.2989 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 -3.6578 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0027 -4.8046 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7208 -3.5651 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3944 -2.3378 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4961 -1.5691 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6464 -2.4507 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3830 -0.9089 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -0.9837 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -1.3162 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -2.7065 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 -2.9905 4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6320 -0.8250 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3737 0.5888 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5834 0.8243 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4117 1.5749 3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 1.4475 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 1.0283 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 0.9447 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 2.4523 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 4.6292 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2179 5.4527 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 3.8557 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2555 4.0450 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6568 3.3262 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 4.8552 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 6.0974 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 5.2338 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 3.8071 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 5.5291 3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 5.5147 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 7.9499 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 8.7021 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 7.4761 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 4.4482 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 6.6939 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 5.5834 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 5.9261 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 4.3743 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 2.5273 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 2.1382 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 4.6692 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 3.5218 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 4.3490 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 0.9376 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 0.2542 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 0.3662 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 0.2367 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -1.6481 -3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -2.6933 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 -1.3129 -4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -2.2741 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 -0.7479 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 -2.6021 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 -3.1934 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9442 -3.2631 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -1.0800 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 -2.1973 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 0.4216 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5119 -0.5478 3.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7312 -0.4889 3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6566 -1.6789 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0521 1.5615 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2382 2.5056 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1309 1.4191 4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5865 -0.9654 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9179 0.8208 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4163 0.8547 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2141 -1.8568 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3583 -1.0311 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3383 0.4333 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4949 -0.9992 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 0.2595 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5088 -0.8367 -3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -2.8517 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -1.9861 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -2.8097 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -3.9570 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -4.8603 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -5.9353 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -4.6271 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 -5.2585 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -3.5518 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 -2.6110 -2.1525 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
8 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 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
25 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
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 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
46 47 1 0 0 0 0
47 48 2 0 0 0 0
49 47 1 6 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
49 53 1 0 0 0 0
53 54 1 0 0 0 0
45 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
38 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 6 0 0 0
72 74 1 0 0 0 0
72 3 1 0 0 0 0
74 6 1 0 0 0 0
58 42 1 0 0 0 0
67 62 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 6 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 6 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 0 0 0 0
15 97 1 0 0 0 0
16 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 6 0 0 0
19101 1 0 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
21106 1 1 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
25110 1 1 0 0 0
27111 1 0 0 0 0
27112 1 0 0 0 0
27113 1 0 0 0 0
28114 1 1 0 0 0
29115 1 0 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
32119 1 0 0 0 0
33120 1 6 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 6 0 0 0
39127 1 6 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
42133 1 6 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
45138 1 6 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 1 0 0 0
57149 1 0 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
62154 1 1 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
73163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009866
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C(C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H89NO16/c1-12-41-22-23-42-30-46(69-9)35(3)19-15-13-14-18-34(2)26-38(6)49(62)51(71-11)50(63)39(7)27-36(4)44(61)31-47(72-54(66)43-20-16-17-25-58(43)53(65)52(64)57(41,68)74-42)37(5)28-40-21-24-45(48(29-40)70-10)73-55(67)56(8,32-59)33-60/h13-15,18-19,27,34,36-38,40-43,45-48,50-51,59-60,63,68H,12,16-17,20-26,28-33H2,1-11H3/b15-13-,18-14-,35-19-,39-27-/t34-,36-,37-,38-,40+,41-,42+,43+,45-,46+,47+,48-,50-,51+,57-/m1/s1
> <INCHI_KEY>
OIJPELYRUDTHNL-MAZCPVPDSA-N
> <FORMULA>
C57H89NO16
> <MOLECULAR_WEIGHT>
1044.33
> <EXACT_MASS>
1043.61813579
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
114.21090831989659
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,24Z,26Z,28Z,30S,32S,35R)-35-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
> <ALOGPS_LOGP>
4.55
> <JCHEM_LOGP>
7.574528012000002
> <ALOGPS_LOGS>
-5.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.40218376701085
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955432771220943
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8802756644755236
> <JCHEM_POLAR_SURFACE_AREA>
241.95999999999998
> <JCHEM_REFRACTIVITY>
281.6675000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.16e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,24Z,26Z,28Z,30S,32S,35R)-35-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009866 (Homotemsirolimus A)
RDKit 3D
163166 0 0 0 0 0 0 0 0999 V2000
-3.8973 -5.9419 -3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -6.1907 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3579 -4.9731 -1.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2208 -4.1593 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9164 -3.1308 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 -2.4087 -0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8501 -1.7594 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0984 -1.2603 1.7041 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0310 -2.1311 2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 -2.3230 3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7146 0.0475 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1696 0.1747 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 0.9910 2.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.2533 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 1.2731 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2473 1.5804 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 2.6154 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 3.9595 0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1604 4.3429 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 4.2772 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 4.9823 1.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4025 4.8334 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 4.6290 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 3.4774 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 5.5778 0.7718 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2133 6.8356 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 7.7683 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 5.0858 -0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8619 6.2407 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 4.4309 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 5.1393 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 3.2287 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 2.8130 -1.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3200 3.9176 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 1.9677 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 2.3895 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1715 0.7018 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 -0.2820 -1.4418 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3053 -0.6760 -2.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0314 -1.6695 -3.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1301 -1.3972 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 -1.8395 -1.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1718 -2.5637 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 -1.6052 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6195 -0.5973 -0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8689 -0.5804 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3985 0.5126 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 1.5768 1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7087 0.4073 1.9474 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6417 -0.6571 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0982 1.7260 2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1575 2.1030 3.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8231 0.0233 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9952 -0.0434 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -0.8762 -1.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5920 0.0878 -2.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7115 -0.4309 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3481 -0.7696 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -1.3190 -1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 -1.6932 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -1.1719 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 -2.8795 0.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4731 -2.8894 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2994 -4.1095 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 -4.8152 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 -4.4314 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 -4.1291 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -5.0817 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -6.3308 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 -4.8472 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 -5.4132 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 -4.0243 -0.7397 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6649 -3.3874 -1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 -3.1734 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -6.1828 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -6.6360 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -4.9335 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6433 -6.8062 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -6.8069 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 -5.2989 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 -3.6578 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0027 -4.8046 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7208 -3.5651 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3944 -2.3378 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4961 -1.5691 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6464 -2.4507 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3830 -0.9089 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -0.9837 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -1.3162 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -2.7065 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 -2.9905 4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6320 -0.8250 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3737 0.5888 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5834 0.8243 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4117 1.5749 3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 1.4475 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 1.0283 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 0.9447 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 2.4523 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 4.6292 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2179 5.4527 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 3.8557 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2555 4.0450 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6568 3.3262 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 4.8552 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 6.0974 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 5.2338 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 3.8071 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 5.5291 3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 5.5147 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 7.9499 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 8.7021 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 7.4761 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 4.4482 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 6.6939 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 5.5834 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 5.9261 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 4.3743 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 2.5273 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 2.1382 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 4.6692 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 3.5218 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 4.3490 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 0.9376 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 0.2542 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 0.3662 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 0.2367 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -1.6481 -3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -2.6933 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 -1.3129 -4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -2.2741 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 -0.7479 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 -2.6021 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 -3.1934 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9442 -3.2631 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -1.0800 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 -2.1973 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 0.4216 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5119 -0.5478 3.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7312 -0.4889 3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6566 -1.6789 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0521 1.5615 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2382 2.5056 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1309 1.4191 4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5865 -0.9654 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9179 0.8208 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4163 0.8547 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2141 -1.8568 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3583 -1.0311 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3383 0.4333 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4949 -0.9992 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 0.2595 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5088 -0.8367 -3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -2.8517 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -1.9861 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -2.8097 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -3.9570 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -4.8603 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -5.9353 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -4.6271 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 -5.2585 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -3.5518 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 -2.6110 -2.1525 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
8 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
49 47 1 6
49 50 1 0
49 51 1 0
51 52 1 0
49 53 1 0
53 54 1 0
45 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
38 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 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 2 0
68 70 1 0
70 71 2 0
70 72 1 0
72 73 1 6
72 74 1 0
72 3 1 0
74 6 1 0
58 42 1 0
67 62 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 1
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 6
7 86 1 0
7 87 1 0
8 88 1 6
10 89 1 0
10 90 1 0
10 91 1 0
12 92 1 0
12 93 1 0
12 94 1 0
13 95 1 0
14 96 1 0
15 97 1 0
16 98 1 0
17 99 1 0
18100 1 6
19101 1 0
19102 1 0
19103 1 0
20104 1 0
20105 1 0
21106 1 1
22107 1 0
22108 1 0
22109 1 0
25110 1 1
27111 1 0
27112 1 0
27113 1 0
28114 1 1
29115 1 0
31116 1 0
31117 1 0
31118 1 0
32119 1 0
33120 1 6
34121 1 0
34122 1 0
34123 1 0
37124 1 0
37125 1 0
38126 1 6
39127 1 6
40128 1 0
40129 1 0
40130 1 0
41131 1 0
41132 1 0
42133 1 6
43134 1 0
43135 1 0
44136 1 0
44137 1 0
45138 1 6
50139 1 0
50140 1 0
50141 1 0
51142 1 0
51143 1 0
52144 1 0
53145 1 0
53146 1 0
54147 1 0
55148 1 1
57149 1 0
57150 1 0
57151 1 0
58152 1 0
58153 1 0
62154 1 1
63155 1 0
63156 1 0
64157 1 0
64158 1 0
65159 1 0
65160 1 0
66161 1 0
66162 1 0
73163 1 0
M END
PDB for NP0009866 (Homotemsirolimus A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -3.897 -5.942 -3.133 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.777 -6.191 -1.954 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.358 -4.973 -1.325 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.221 -4.159 -2.263 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.916 -3.131 -1.440 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.964 -2.409 -0.502 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.850 -1.759 0.537 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.098 -1.260 1.704 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.031 -2.131 2.793 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.753 -2.323 3.247 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.715 0.048 2.192 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.170 0.175 2.041 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.965 0.991 2.721 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.611 1.253 2.259 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.296 1.273 0.981 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.247 1.580 -0.074 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.042 2.615 0.033 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.568 3.959 0.529 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.160 4.343 1.840 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.178 4.277 0.228 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.287 4.982 1.139 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.402 4.833 2.611 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.880 4.629 0.783 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.647 3.477 0.480 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.746 5.578 0.772 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.213 6.836 0.495 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.040 7.768 1.488 0.00 0.00 C+0 HETATM 28 C UNK 0 0.255 5.086 -0.285 0.00 0.00 C+0 HETATM 29 O UNK 0 0.862 6.241 -0.775 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.449 4.431 -1.415 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.559 5.139 -2.104 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.069 3.229 -1.786 0.00 0.00 C+0 HETATM 33 C UNK 0 1.337 2.813 -1.824 0.00 0.00 C+0 HETATM 34 C UNK 0 2.320 3.918 -2.132 0.00 0.00 C+0 HETATM 35 C UNK 0 1.780 1.968 -0.692 0.00 0.00 C+0 HETATM 36 O UNK 0 2.741 2.389 -0.037 0.00 0.00 O+0 HETATM 37 C UNK 0 1.172 0.702 -0.311 0.00 0.00 C+0 HETATM 38 C UNK 0 0.977 -0.282 -1.442 0.00 0.00 C+0 HETATM 39 C UNK 0 2.305 -0.676 -2.084 0.00 0.00 C+0 HETATM 40 C UNK 0 2.031 -1.670 -3.224 0.00 0.00 C+0 HETATM 41 C UNK 0 3.130 -1.397 -1.084 0.00 0.00 C+0 HETATM 42 C UNK 0 4.476 -1.839 -1.578 0.00 0.00 C+0 HETATM 43 C UNK 0 5.172 -2.564 -0.428 0.00 0.00 C+0 HETATM 44 C UNK 0 5.676 -1.605 0.602 0.00 0.00 C+0 HETATM 45 C UNK 0 6.620 -0.597 -0.020 0.00 0.00 C+0 HETATM 46 O UNK 0 7.869 -0.580 0.646 0.00 0.00 O+0 HETATM 47 C UNK 0 8.399 0.513 1.287 0.00 0.00 C+0 HETATM 48 O UNK 0 7.760 1.577 1.298 0.00 0.00 O+0 HETATM 49 C UNK 0 9.709 0.407 1.947 0.00 0.00 C+0 HETATM 50 C UNK 0 9.642 -0.657 3.025 0.00 0.00 C+0 HETATM 51 C UNK 0 10.098 1.726 2.603 0.00 0.00 C+0 HETATM 52 O UNK 0 9.158 2.103 3.569 0.00 0.00 O+0 HETATM 53 C UNK 0 10.823 0.023 0.999 0.00 0.00 C+0 HETATM 54 O UNK 0 11.995 -0.043 1.730 0.00 0.00 O+0 HETATM 55 C UNK 0 6.742 -0.876 -1.496 0.00 0.00 C+0 HETATM 56 O UNK 0 7.592 0.088 -2.030 0.00 0.00 O+0 HETATM 57 C UNK 0 8.711 -0.431 -2.632 0.00 0.00 C+0 HETATM 58 C UNK 0 5.348 -0.770 -2.097 0.00 0.00 C+0 HETATM 59 O UNK 0 0.143 -1.319 -1.177 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.907 -1.693 -0.458 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.086 -1.172 -0.407 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.822 -2.880 0.460 0.00 0.00 C+0 HETATM 63 C UNK 0 0.473 -2.889 1.233 0.00 0.00 C+0 HETATM 64 C UNK 0 1.299 -4.109 1.086 0.00 0.00 C+0 HETATM 65 C UNK 0 1.297 -4.815 -0.216 0.00 0.00 C+0 HETATM 66 C UNK 0 0.176 -4.431 -1.146 0.00 0.00 C+0 HETATM 67 N UNK 0 -0.955 -4.129 -0.250 0.00 0.00 N+0 HETATM 68 C UNK 0 -1.986 -5.082 -0.158 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.618 -6.331 -0.299 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.393 -4.847 0.074 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.914 -5.413 1.098 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.318 -4.024 -0.740 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.665 -3.387 -1.774 0.00 0.00 O+0 HETATM 74 O UNK 0 -5.023 -3.173 0.096 0.00 0.00 O+0 HETATM 75 H UNK 0 -2.865 -6.183 -2.857 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.150 -6.636 -3.987 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.966 -4.934 -3.553 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.643 -6.806 -2.310 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.300 -6.807 -1.164 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.008 -5.299 -0.488 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.632 -3.658 -3.047 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.003 -4.805 -2.723 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.721 -3.565 -0.791 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.394 -2.338 -2.062 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.496 -1.569 -1.079 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.646 -2.451 0.885 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.383 -0.909 0.062 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.070 -0.984 1.436 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.349 -1.316 3.567 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.018 -2.707 2.535 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.699 -2.990 4.133 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.632 -0.825 2.075 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.374 0.589 1.025 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.583 0.824 2.841 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.412 1.575 3.535 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.824 1.448 2.971 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.264 1.028 0.747 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.302 0.945 -0.981 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.094 2.452 -0.269 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.189 4.629 -0.173 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.218 5.453 1.907 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.805 3.856 2.730 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.255 4.045 1.766 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.657 3.326 -0.116 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.093 4.855 -0.759 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.348 6.097 0.942 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.424 5.234 3.036 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.439 3.807 2.992 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.143 5.529 3.092 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.279 5.515 1.801 0.00 0.00 H+0 HETATM 111 H UNK 0 0.008 7.950 1.774 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.566 8.702 1.140 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.582 7.476 2.414 0.00 0.00 H+0 HETATM 114 H UNK 0 0.948 4.448 0.249 0.00 0.00 H+0 HETATM 115 H UNK 0 1.421 6.694 -0.091 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.185 5.583 -3.062 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.994 5.926 -1.490 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.335 4.374 -2.368 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.876 2.527 -2.080 0.00 0.00 H+0 HETATM 120 H UNK 0 1.408 2.138 -2.737 0.00 0.00 H+0 HETATM 121 H UNK 0 1.846 4.669 -2.796 0.00 0.00 H+0 HETATM 122 H UNK 0 3.189 3.522 -2.741 0.00 0.00 H+0 HETATM 123 H UNK 0 2.808 4.349 -1.236 0.00 0.00 H+0 HETATM 124 H UNK 0 0.132 0.938 0.038 0.00 0.00 H+0 HETATM 125 H UNK 0 1.674 0.254 0.543 0.00 0.00 H+0 HETATM 126 H UNK 0 0.499 0.366 -2.264 0.00 0.00 H+0 HETATM 127 H UNK 0 2.771 0.237 -2.456 0.00 0.00 H+0 HETATM 128 H UNK 0 0.941 -1.648 -3.424 0.00 0.00 H+0 HETATM 129 H UNK 0 2.304 -2.693 -2.952 0.00 0.00 H+0 HETATM 130 H UNK 0 2.524 -1.313 -4.154 0.00 0.00 H+0 HETATM 131 H UNK 0 2.541 -2.274 -0.751 0.00 0.00 H+0 HETATM 132 H UNK 0 3.261 -0.748 -0.196 0.00 0.00 H+0 HETATM 133 H UNK 0 4.319 -2.602 -2.367 0.00 0.00 H+0 HETATM 134 H UNK 0 4.373 -3.193 0.044 0.00 0.00 H+0 HETATM 135 H UNK 0 5.944 -3.263 -0.795 0.00 0.00 H+0 HETATM 136 H UNK 0 4.824 -1.080 1.069 0.00 0.00 H+0 HETATM 137 H UNK 0 6.199 -2.197 1.379 0.00 0.00 H+0 HETATM 138 H UNK 0 6.192 0.422 0.093 0.00 0.00 H+0 HETATM 139 H UNK 0 10.512 -0.548 3.670 0.00 0.00 H+0 HETATM 140 H UNK 0 8.731 -0.489 3.663 0.00 0.00 H+0 HETATM 141 H UNK 0 9.657 -1.679 2.597 0.00 0.00 H+0 HETATM 142 H UNK 0 11.052 1.562 3.143 0.00 0.00 H+0 HETATM 143 H UNK 0 10.238 2.506 1.836 0.00 0.00 H+0 HETATM 144 H UNK 0 9.131 1.419 4.258 0.00 0.00 H+0 HETATM 145 H UNK 0 10.586 -0.965 0.535 0.00 0.00 H+0 HETATM 146 H UNK 0 10.918 0.821 0.243 0.00 0.00 H+0 HETATM 147 H UNK 0 12.416 0.855 1.806 0.00 0.00 H+0 HETATM 148 H UNK 0 7.214 -1.857 -1.707 0.00 0.00 H+0 HETATM 149 H UNK 0 9.358 -1.031 -1.944 0.00 0.00 H+0 HETATM 150 H UNK 0 9.338 0.433 -2.948 0.00 0.00 H+0 HETATM 151 H UNK 0 8.495 -0.999 -3.576 0.00 0.00 H+0 HETATM 152 H UNK 0 5.000 0.260 -1.918 0.00 0.00 H+0 HETATM 153 H UNK 0 5.509 -0.837 -3.214 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.645 -2.852 1.211 0.00 0.00 H+0 HETATM 155 H UNK 0 1.041 -1.986 1.026 0.00 0.00 H+0 HETATM 156 H UNK 0 0.212 -2.810 2.334 0.00 0.00 H+0 HETATM 157 H UNK 0 2.365 -3.957 1.383 0.00 0.00 H+0 HETATM 158 H UNK 0 0.929 -4.860 1.853 0.00 0.00 H+0 HETATM 159 H UNK 0 1.219 -5.935 -0.099 0.00 0.00 H+0 HETATM 160 H UNK 0 2.260 -4.627 -0.755 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.021 -5.258 -1.825 0.00 0.00 H+0 HETATM 162 H UNK 0 0.409 -3.552 -1.762 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.130 -2.611 -2.152 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 72 80 CONECT 4 3 5 81 82 CONECT 5 4 6 83 84 CONECT 6 5 7 74 85 CONECT 7 6 8 86 87 CONECT 8 7 9 11 88 CONECT 9 8 10 CONECT 10 9 89 90 91 CONECT 11 8 12 13 CONECT 12 11 92 93 94 CONECT 13 11 14 95 CONECT 14 13 15 96 CONECT 15 14 16 97 CONECT 16 15 17 98 CONECT 17 16 18 99 CONECT 18 17 19 20 100 CONECT 19 18 101 102 103 CONECT 20 18 21 104 105 CONECT 21 20 22 23 106 CONECT 22 21 107 108 109 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 28 110 CONECT 26 25 27 CONECT 27 26 111 112 113 CONECT 28 25 29 30 114 CONECT 29 28 115 CONECT 30 28 31 32 CONECT 31 30 116 117 118 CONECT 32 30 33 119 CONECT 33 32 34 35 120 CONECT 34 33 121 122 123 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 124 125 CONECT 38 37 39 59 126 CONECT 39 38 40 41 127 CONECT 40 39 128 129 130 CONECT 41 39 42 131 132 CONECT 42 41 43 58 133 CONECT 43 42 44 134 135 CONECT 44 43 45 136 137 CONECT 45 44 46 55 138 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 53 CONECT 50 49 139 140 141 CONECT 51 49 52 142 143 CONECT 52 51 144 CONECT 53 49 54 145 146 CONECT 54 53 147 CONECT 55 45 56 58 148 CONECT 56 55 57 CONECT 57 56 149 150 151 CONECT 58 55 42 152 153 CONECT 59 38 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 67 154 CONECT 63 62 64 155 156 CONECT 64 63 65 157 158 CONECT 65 64 66 159 160 CONECT 66 65 67 161 162 CONECT 67 66 68 62 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 74 3 CONECT 73 72 163 CONECT 74 72 6 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 7 CONECT 87 7 CONECT 88 8 CONECT 89 10 CONECT 90 10 CONECT 91 10 CONECT 92 12 CONECT 93 12 CONECT 94 12 CONECT 95 13 CONECT 96 14 CONECT 97 15 CONECT 98 16 CONECT 99 17 CONECT 100 18 CONECT 101 19 CONECT 102 19 CONECT 103 19 CONECT 104 20 CONECT 105 20 CONECT 106 21 CONECT 107 22 CONECT 108 22 CONECT 109 22 CONECT 110 25 CONECT 111 27 CONECT 112 27 CONECT 113 27 CONECT 114 28 CONECT 115 29 CONECT 116 31 CONECT 117 31 CONECT 118 31 CONECT 119 32 CONECT 120 33 CONECT 121 34 CONECT 122 34 CONECT 123 34 CONECT 124 37 CONECT 125 37 CONECT 126 38 CONECT 127 39 CONECT 128 40 CONECT 129 40 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 42 CONECT 134 43 CONECT 135 43 CONECT 136 44 CONECT 137 44 CONECT 138 45 CONECT 139 50 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 52 CONECT 145 53 CONECT 146 53 CONECT 147 54 CONECT 148 55 CONECT 149 57 CONECT 150 57 CONECT 151 57 CONECT 152 58 CONECT 153 58 CONECT 154 62 CONECT 155 63 CONECT 156 63 CONECT 157 64 CONECT 158 64 CONECT 159 65 CONECT 160 65 CONECT 161 66 CONECT 162 66 CONECT 163 73 MASTER 0 0 0 0 0 0 0 0 163 0 332 0 END SMILES for NP0009866 (Homotemsirolimus A)[H]OC([H])([H])C(C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H] INCHI for NP0009866 (Homotemsirolimus A)InChI=1S/C57H89NO16/c1-12-41-22-23-42-30-46(69-9)35(3)19-15-13-14-18-34(2)26-38(6)49(62)51(71-11)50(63)39(7)27-36(4)44(61)31-47(72-54(66)43-20-16-17-25-58(43)53(65)52(64)57(41,68)74-42)37(5)28-40-21-24-45(48(29-40)70-10)73-55(67)56(8,32-59)33-60/h13-15,18-19,27,34,36-38,40-43,45-48,50-51,59-60,63,68H,12,16-17,20-26,28-33H2,1-11H3/b15-13-,18-14-,35-19-,39-27-/t34-,36-,37-,38-,40+,41-,42+,43+,45-,46+,47+,48-,50-,51+,57-/m1/s1 3D Structure for NP0009866 (Homotemsirolimus A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H89NO16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1044.3300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1043.61814 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,24Z,26Z,28Z,30S,32S,35R)-35-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,24Z,26Z,28Z,30S,32S,35R)-35-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H]1CC[C@H]2C[C@H](OC)\C(C)=C/C=C\C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)\C(C)=C/[C@@H](C)C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]1(O)O2)[C@H](C)C[C@@H]1CC[C@@H](OC(=O)C(C)(CO)CO)[C@@H](C1)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H89NO16/c1-12-41-22-23-42-30-46(69-9)35(3)19-15-13-14-18-34(2)26-38(6)49(62)51(71-11)50(63)39(7)27-36(4)44(61)31-47(72-54(66)43-20-16-17-25-58(43)53(65)52(64)57(41,68)74-42)37(5)28-40-21-24-45(48(29-40)70-10)73-55(67)56(8,32-59)33-60/h13-15,18-19,27,34,36-38,40-43,45-48,50-51,59-60,63,68H,12,16-17,20-26,28-33H2,1-11H3/b15-13-,18-14-,35-19-,39-27-/t34-,36-,37-,38-,40+,41-,42+,43+,45-,46+,47+,48-,50-,51+,57-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OIJPELYRUDTHNL-MAZCPVPDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
