Showing NP-Card for Microsporanate D (NP0016561)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:30:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Microsporanate D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Microsporanate D is found in Micromonospora. It was first documented in 2017 (PMID: 28489382). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016561 (Microsporanate D)
Mrv1652307042107223D
196205 0 0 0 0 999 V2000
-15.5622 2.4948 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3521 1.9701 1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4303 2.8797 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7081 4.0988 1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1916 2.5030 0.9343 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2285 3.4415 0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0101 3.3790 1.3472 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2778 3.8610 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5472 2.0513 1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9650 1.9195 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1545 0.8377 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8772 1.1315 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9024 1.0864 0.7750 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5906 1.3609 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 0.7203 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 0.7383 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 0.1563 1.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9981 0.9085 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 0.3189 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.0499 1.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4273 -1.1582 0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5820 -0.4828 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 0.6851 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2695 1.7568 1.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5386 2.3289 0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4337 1.2613 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 1.5588 0.9842 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1017 0.4755 1.9329 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4775 0.8193 2.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4210 0.9419 1.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4018 -0.2878 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7094 -0.6466 0.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8648 -0.9932 -1.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9862 -2.0557 -1.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5479 -2.0551 -2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0127 -1.6726 -0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3853 -0.3729 -0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7462 -0.2030 -0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9751 0.4261 -1.8911 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4807 0.2277 -2.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2618 0.6632 -0.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1804 1.6245 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3202 1.3380 0.0298 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1370 1.7317 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2751 0.5819 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3828 -1.7937 1.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8747 -2.9970 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9825 -1.8044 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 1.9538 0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9710 3.3252 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6062 1.6984 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 2.8669 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3498 3.4320 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 4.7669 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 5.2509 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 5.5319 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 1.6894 -1.5419 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3174 1.9609 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 0.5230 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -2.6103 0.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0278 -2.9542 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 -3.5213 1.5352 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4733 -3.2537 1.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1875 -4.2581 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -1.8304 1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0133 -1.2387 2.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5917 -1.0795 3.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 -2.1835 2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 -2.9861 3.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0399 -2.3766 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4911 -2.5921 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 -2.6401 2.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1525 -2.7354 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -2.5930 -0.6982 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2752 -4.0125 -1.2840 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5451 -4.0781 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9129 -5.4046 -2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1992 -6.4851 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5366 -7.7819 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7557 -7.9198 -3.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8302 -8.7962 -2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3504 -3.0560 -2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0810 -1.6536 -1.7765 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6654 -0.8473 -2.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5924 -1.5764 -1.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8534 -0.3996 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 0.8181 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 1.8373 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8271 -2.3951 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 -2.3393 -1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0509 1.8833 -1.0462 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7656 3.2078 -0.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8421 3.3529 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7346 4.2288 -1.2286 N 0 0 2 0 0 0 0 0 0 0 0 0
-16.3375 1.7468 2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9192 3.2450 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3211 2.9326 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9702 1.4836 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6664 4.4735 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2315 4.0309 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3533 3.9287 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8873 4.9147 2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 3.2409 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4494 2.8966 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9294 2.2901 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1545 1.9515 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 0.2083 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5736 2.1935 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -0.2198 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 1.1688 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 1.4566 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 0.5294 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 1.9641 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 0.9230 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 -1.5972 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -0.7045 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 1.0534 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 1.3496 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 2.5764 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 3.1393 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7340 2.5300 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1709 -0.4722 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3743 0.3523 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7409 -0.0198 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3479 1.7658 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4591 1.2395 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3965 0.1134 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9417 -1.4855 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1505 -0.0853 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4860 -3.0100 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8788 -2.9663 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8244 -2.4143 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2996 -1.1668 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3715 -0.0856 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7224 1.5068 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7044 0.8932 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6431 -0.8365 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8274 -0.1663 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1185 1.2926 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9390 2.2914 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0387 2.2427 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4081 0.8279 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5607 2.4461 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5858 -0.8738 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6250 -2.7112 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0355 -3.5093 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4335 -3.6608 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5230 1.9418 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0277 3.9159 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7502 3.9338 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 3.2807 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 3.5675 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 4.5667 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8312 5.3154 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 6.2675 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3850 1.5331 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 2.6634 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 2.4905 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 1.0057 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 -2.9255 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -3.1495 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.1370 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 -3.8373 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 -3.4947 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1410 -4.5584 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -3.5316 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 -3.9802 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -4.5429 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -5.2092 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 -1.8076 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 -1.6699 3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -0.0281 3.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -1.5260 4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 -3.9244 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2212 -4.7625 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 -4.1682 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7916 -5.4650 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3018 -6.4150 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6918 -7.7813 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7972 -7.2138 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8291 -8.9631 -4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2646 -3.2504 -2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5790 -1.6953 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5337 -1.2824 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 -2.1460 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 -0.4840 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0248 2.8661 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 1.6859 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9545 1.8166 -3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7267 1.0250 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5164 1.7705 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8591 3.1453 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7892 4.2840 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6740 2.5298 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1286 5.1849 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3294 4.0161 -2.1671 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 2 0 0 0 0
3 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 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
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
36 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
30 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
25 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
52 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
21 60 1 0 0 0 0
60 61 1 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
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
74 73 1 1 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
76 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
74 89 1 0 0 0 0
89 90 2 0 0 0 0
10 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 6 0 0 0
92 6 1 0 0 0 0
87 12 1 0 0 0 0
66 17 1 0 0 0 0
89 70 1 0 0 0 0
65 20 1 0 0 0 0
85 74 1 0 0 0 0
59 23 1 0 0 0 0
51 27 1 0 0 0 0
48 32 1 0 0 0 0
45 38 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
5 98 1 0 0 0 0
6 99 1 6 0 0 0
7100 1 6 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
10104 1 6 0 0 0
12105 1 6 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
14108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
17112 1 1 0 0 0
18113 1 0 0 0 0
19114 1 0 0 0 0
20115 1 1 0 0 0
21116 1 6 0 0 0
23117 1 6 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
25120 1 1 0 0 0
27121 1 1 0 0 0
28122 1 0 0 0 0
28123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
30126 1 1 0 0 0
32127 1 1 0 0 0
33128 1 0 0 0 0
33129 1 0 0 0 0
34130 1 1 0 0 0
35131 1 0 0 0 0
36132 1 1 0 0 0
38133 1 6 0 0 0
39134 1 0 0 0 0
39135 1 0 0 0 0
40136 1 0 0 0 0
40137 1 0 0 0 0
41138 1 1 0 0 0
42139 1 0 0 0 0
43140 1 6 0 0 0
44141 1 0 0 0 0
44142 1 0 0 0 0
44143 1 0 0 0 0
46144 1 1 0 0 0
47145 1 0 0 0 0
47146 1 0 0 0 0
47147 1 0 0 0 0
49148 1 6 0 0 0
50149 1 0 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
52152 1 1 0 0 0
55153 1 0 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
57156 1 6 0 0 0
58157 1 0 0 0 0
58158 1 0 0 0 0
58159 1 0 0 0 0
60160 1 6 0 0 0
61161 1 0 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
62164 1 0 0 0 0
62165 1 0 0 0 0
63166 1 1 0 0 0
64167 1 0 0 0 0
64168 1 0 0 0 0
64169 1 0 0 0 0
65170 1 6 0 0 0
67171 1 0 0 0 0
67172 1 0 0 0 0
67173 1 0 0 0 0
69174 1 0 0 0 0
75175 1 0 0 0 0
75176 1 0 0 0 0
77177 1 0 0 0 0
78178 1 0 0 0 0
80179 1 0 0 0 0
80180 1 0 0 0 0
80181 1 0 0 0 0
82182 1 0 0 0 0
83183 1 1 0 0 0
84184 1 0 0 0 0
85185 1 6 0 0 0
86186 1 0 0 0 0
88187 1 0 0 0 0
88188 1 0 0 0 0
88189 1 0 0 0 0
91190 1 0 0 0 0
91191 1 0 0 0 0
93192 1 0 0 0 0
93193 1 0 0 0 0
93194 1 0 0 0 0
94195 1 0 0 0 0
94196 1 0 0 0 0
M END
3D MOL for NP0016561 (Microsporanate D)
RDKit 3D
196205 0 0 0 0 0 0 0 0999 V2000
-15.5622 2.4948 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3521 1.9701 1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4303 2.8797 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7081 4.0988 1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1916 2.5030 0.9343 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2285 3.4415 0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0101 3.3790 1.3472 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2778 3.8610 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5472 2.0513 1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9650 1.9195 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1545 0.8377 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8772 1.1315 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9024 1.0864 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 1.3609 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 0.7203 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 0.7383 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 0.1563 1.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9981 0.9085 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 0.3189 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.0499 1.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4273 -1.1582 0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5820 -0.4828 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 0.6851 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2695 1.7568 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 2.3289 0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4337 1.2613 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 1.5588 0.9842 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1017 0.4755 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 0.8193 2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 0.9419 1.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4018 -0.2878 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7094 -0.6466 0.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8648 -0.9932 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9862 -2.0557 -1.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5479 -2.0551 -2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0127 -1.6726 -0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3853 -0.3729 -0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7462 -0.2030 -0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9751 0.4261 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4807 0.2277 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2618 0.6632 -0.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1804 1.6245 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3202 1.3380 0.0298 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1370 1.7317 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2751 0.5819 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3828 -1.7937 1.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8747 -2.9970 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9825 -1.8044 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 1.9538 0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9710 3.3252 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6062 1.6984 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 2.8669 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3498 3.4320 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 4.7669 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 5.2509 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 5.5319 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 1.6894 -1.5419 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3174 1.9609 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 0.5230 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -2.6103 0.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0278 -2.9542 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 -3.5213 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 -3.2537 1.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1875 -4.2581 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -1.8304 1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0133 -1.2387 2.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5917 -1.0795 3.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 -2.1835 2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 -2.9861 3.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0399 -2.3766 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4911 -2.5921 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 -2.6401 2.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1525 -2.7354 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -2.5930 -0.6982 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2752 -4.0125 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5451 -4.0781 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9129 -5.4046 -2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1992 -6.4851 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5366 -7.7819 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7557 -7.9198 -3.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8302 -8.7962 -2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3504 -3.0560 -2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0810 -1.6536 -1.7765 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6654 -0.8473 -2.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5924 -1.5764 -1.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8534 -0.3996 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 0.8181 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 1.8373 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8271 -2.3951 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 -2.3393 -1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0509 1.8833 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7656 3.2078 -0.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8421 3.3529 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7346 4.2288 -1.2286 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3375 1.7468 2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9192 3.2450 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3211 2.9326 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9702 1.4836 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6664 4.4735 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2315 4.0309 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3533 3.9287 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8873 4.9147 2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 3.2409 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4494 2.8966 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9294 2.2901 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1545 1.9515 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 0.2083 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5736 2.1935 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -0.2198 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 1.1688 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 1.4566 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 0.5294 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 1.9641 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 0.9230 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 -1.5972 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -0.7045 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 1.0534 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 1.3496 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 2.5764 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 3.1393 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7340 2.5300 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1709 -0.4722 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3743 0.3523 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7409 -0.0198 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3479 1.7658 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4591 1.2395 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3965 0.1134 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9417 -1.4855 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1505 -0.0853 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4860 -3.0100 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8788 -2.9663 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8244 -2.4143 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2996 -1.1668 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3715 -0.0856 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7224 1.5068 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7044 0.8932 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6431 -0.8365 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8274 -0.1663 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1185 1.2926 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9390 2.2914 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0387 2.2427 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4081 0.8279 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5607 2.4461 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5858 -0.8738 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6250 -2.7112 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0355 -3.5093 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4335 -3.6608 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5230 1.9418 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0277 3.9159 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7502 3.9338 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 3.2807 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 3.5675 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 4.5667 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8312 5.3154 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 6.2675 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3850 1.5331 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 2.6634 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 2.4905 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 1.0057 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 -2.9255 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -3.1495 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.1370 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 -3.8373 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 -3.4947 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1410 -4.5584 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -3.5316 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 -3.9802 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -4.5429 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -5.2092 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 -1.8076 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 -1.6699 3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -0.0281 3.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -1.5260 4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 -3.9244 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2212 -4.7625 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 -4.1682 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7916 -5.4650 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3018 -6.4150 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6918 -7.7813 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7972 -7.2138 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8291 -8.9631 -4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2646 -3.2504 -2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5790 -1.6953 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5337 -1.2824 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 -2.1460 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 -0.4840 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0248 2.8661 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 1.6859 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9545 1.8166 -3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7267 1.0250 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5164 1.7705 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8591 3.1453 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7892 4.2840 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6740 2.5298 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1286 5.1849 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3294 4.0161 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
36 46 1 0
46 47 1 0
46 48 1 0
30 49 1 0
49 50 1 0
49 51 1 0
25 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
52 57 1 0
57 58 1 0
57 59 1 0
21 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 1
66 68 1 0
68 69 1 0
68 70 2 0
70 71 1 0
71 72 2 0
71 73 1 0
74 73 1 1
74 75 1 0
75 76 1 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
79 81 2 0
76 82 2 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 2 0
87 88 1 0
74 89 1 0
89 90 2 0
10 91 1 0
91 92 1 0
92 93 1 0
92 94 1 6
92 6 1 0
87 12 1 0
66 17 1 0
89 70 1 0
65 20 1 0
85 74 1 0
59 23 1 0
51 27 1 0
48 32 1 0
45 38 1 0
1 95 1 0
1 96 1 0
1 97 1 0
5 98 1 0
6 99 1 6
7100 1 6
8101 1 0
8102 1 0
8103 1 0
10104 1 6
12105 1 6
13106 1 0
13107 1 0
14108 1 0
16109 1 0
16110 1 0
16111 1 0
17112 1 1
18113 1 0
19114 1 0
20115 1 1
21116 1 6
23117 1 6
24118 1 0
24119 1 0
25120 1 1
27121 1 1
28122 1 0
28123 1 0
29124 1 0
29125 1 0
30126 1 1
32127 1 1
33128 1 0
33129 1 0
34130 1 1
35131 1 0
36132 1 1
38133 1 6
39134 1 0
39135 1 0
40136 1 0
40137 1 0
41138 1 1
42139 1 0
43140 1 6
44141 1 0
44142 1 0
44143 1 0
46144 1 1
47145 1 0
47146 1 0
47147 1 0
49148 1 6
50149 1 0
50150 1 0
50151 1 0
52152 1 1
55153 1 0
55154 1 0
55155 1 0
57156 1 6
58157 1 0
58158 1 0
58159 1 0
60160 1 6
61161 1 0
61162 1 0
61163 1 0
62164 1 0
62165 1 0
63166 1 1
64167 1 0
64168 1 0
64169 1 0
65170 1 6
67171 1 0
67172 1 0
67173 1 0
69174 1 0
75175 1 0
75176 1 0
77177 1 0
78178 1 0
80179 1 0
80180 1 0
80181 1 0
82182 1 0
83183 1 1
84184 1 0
85185 1 6
86186 1 0
88187 1 0
88188 1 0
88189 1 0
91190 1 0
91191 1 0
93192 1 0
93193 1 0
93194 1 0
94195 1 0
94196 1 0
M END
3D SDF for NP0016561 (Microsporanate D)
Mrv1652307042107223D
196205 0 0 0 0 999 V2000
-15.5622 2.4948 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3521 1.9701 1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4303 2.8797 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7081 4.0988 1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1916 2.5030 0.9343 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2285 3.4415 0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0101 3.3790 1.3472 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2778 3.8610 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5472 2.0513 1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9650 1.9195 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1545 0.8377 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8772 1.1315 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9024 1.0864 0.7750 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5906 1.3609 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 0.7203 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 0.7383 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 0.1563 1.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9981 0.9085 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 0.3189 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.0499 1.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4273 -1.1582 0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5820 -0.4828 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 0.6851 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2695 1.7568 1.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5386 2.3289 0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4337 1.2613 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 1.5588 0.9842 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1017 0.4755 1.9329 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4775 0.8193 2.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4210 0.9419 1.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4018 -0.2878 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7094 -0.6466 0.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8648 -0.9932 -1.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9862 -2.0557 -1.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5479 -2.0551 -2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0127 -1.6726 -0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3853 -0.3729 -0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7462 -0.2030 -0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9751 0.4261 -1.8911 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4807 0.2277 -2.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2618 0.6632 -0.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1804 1.6245 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3202 1.3380 0.0298 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1370 1.7317 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2751 0.5819 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3828 -1.7937 1.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8747 -2.9970 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9825 -1.8044 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 1.9538 0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9710 3.3252 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6062 1.6984 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 2.8669 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3498 3.4320 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 4.7669 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 5.2509 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 5.5319 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 1.6894 -1.5419 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3174 1.9609 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 0.5230 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -2.6103 0.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0278 -2.9542 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 -3.5213 1.5352 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4733 -3.2537 1.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1875 -4.2581 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -1.8304 1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0133 -1.2387 2.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5917 -1.0795 3.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 -2.1835 2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 -2.9861 3.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0399 -2.3766 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4911 -2.5921 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 -2.6401 2.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1525 -2.7354 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -2.5930 -0.6982 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2752 -4.0125 -1.2840 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5451 -4.0781 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9129 -5.4046 -2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1992 -6.4851 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5366 -7.7819 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7557 -7.9198 -3.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8302 -8.7962 -2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3504 -3.0560 -2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0810 -1.6536 -1.7765 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6654 -0.8473 -2.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5924 -1.5764 -1.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8534 -0.3996 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 0.8181 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 1.8373 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8271 -2.3951 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 -2.3393 -1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0509 1.8833 -1.0462 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7656 3.2078 -0.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8421 3.3529 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7346 4.2288 -1.2286 N 0 0 2 0 0 0 0 0 0 0 0 0
-16.3375 1.7468 2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9192 3.2450 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3211 2.9326 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9702 1.4836 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6664 4.4735 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2315 4.0309 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3533 3.9287 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8873 4.9147 2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 3.2409 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4494 2.8966 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9294 2.2901 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1545 1.9515 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 0.2083 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5736 2.1935 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -0.2198 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 1.1688 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 1.4566 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 0.5294 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 1.9641 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 0.9230 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 -1.5972 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -0.7045 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 1.0534 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 1.3496 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 2.5764 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 3.1393 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7340 2.5300 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1709 -0.4722 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3743 0.3523 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7409 -0.0198 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3479 1.7658 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4591 1.2395 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3965 0.1134 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9417 -1.4855 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1505 -0.0853 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4860 -3.0100 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8788 -2.9663 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8244 -2.4143 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2996 -1.1668 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3715 -0.0856 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7224 1.5068 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7044 0.8932 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6431 -0.8365 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8274 -0.1663 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1185 1.2926 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9390 2.2914 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0387 2.2427 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4081 0.8279 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5607 2.4461 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5858 -0.8738 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6250 -2.7112 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0355 -3.5093 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4335 -3.6608 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5230 1.9418 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0277 3.9159 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7502 3.9338 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 3.2807 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 3.5675 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 4.5667 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8312 5.3154 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 6.2675 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3850 1.5331 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 2.6634 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 2.4905 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 1.0057 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 -2.9255 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -3.1495 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.1370 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 -3.8373 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 -3.4947 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1410 -4.5584 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -3.5316 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 -3.9802 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -4.5429 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -5.2092 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 -1.8076 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 -1.6699 3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -0.0281 3.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -1.5260 4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 -3.9244 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2212 -4.7625 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 -4.1682 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7916 -5.4650 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3018 -6.4150 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6918 -7.7813 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7972 -7.2138 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8291 -8.9631 -4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2646 -3.2504 -2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5790 -1.6953 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5337 -1.2824 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 -2.1460 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 -0.4840 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0248 2.8661 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 1.6859 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9545 1.8166 -3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7267 1.0250 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5164 1.7705 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8591 3.1453 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7892 4.2840 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6740 2.5298 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1286 5.1849 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3294 4.0161 -2.1671 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 2 0 0 0 0
3 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 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
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
36 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
30 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
25 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
52 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
21 60 1 0 0 0 0
60 61 1 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
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
74 73 1 1 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
76 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
74 89 1 0 0 0 0
89 90 2 0 0 0 0
10 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 6 0 0 0
92 6 1 0 0 0 0
87 12 1 0 0 0 0
66 17 1 0 0 0 0
89 70 1 0 0 0 0
65 20 1 0 0 0 0
85 74 1 0 0 0 0
59 23 1 0 0 0 0
51 27 1 0 0 0 0
48 32 1 0 0 0 0
45 38 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
5 98 1 0 0 0 0
6 99 1 6 0 0 0
7100 1 6 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
10104 1 6 0 0 0
12105 1 6 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
14108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
17112 1 1 0 0 0
18113 1 0 0 0 0
19114 1 0 0 0 0
20115 1 1 0 0 0
21116 1 6 0 0 0
23117 1 6 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
25120 1 1 0 0 0
27121 1 1 0 0 0
28122 1 0 0 0 0
28123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
30126 1 1 0 0 0
32127 1 1 0 0 0
33128 1 0 0 0 0
33129 1 0 0 0 0
34130 1 1 0 0 0
35131 1 0 0 0 0
36132 1 1 0 0 0
38133 1 6 0 0 0
39134 1 0 0 0 0
39135 1 0 0 0 0
40136 1 0 0 0 0
40137 1 0 0 0 0
41138 1 1 0 0 0
42139 1 0 0 0 0
43140 1 6 0 0 0
44141 1 0 0 0 0
44142 1 0 0 0 0
44143 1 0 0 0 0
46144 1 1 0 0 0
47145 1 0 0 0 0
47146 1 0 0 0 0
47147 1 0 0 0 0
49148 1 6 0 0 0
50149 1 0 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
52152 1 1 0 0 0
55153 1 0 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
57156 1 6 0 0 0
58157 1 0 0 0 0
58158 1 0 0 0 0
58159 1 0 0 0 0
60160 1 6 0 0 0
61161 1 0 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
62164 1 0 0 0 0
62165 1 0 0 0 0
63166 1 1 0 0 0
64167 1 0 0 0 0
64168 1 0 0 0 0
64169 1 0 0 0 0
65170 1 6 0 0 0
67171 1 0 0 0 0
67172 1 0 0 0 0
67173 1 0 0 0 0
69174 1 0 0 0 0
75175 1 0 0 0 0
75176 1 0 0 0 0
77177 1 0 0 0 0
78178 1 0 0 0 0
80179 1 0 0 0 0
80180 1 0 0 0 0
80181 1 0 0 0 0
82182 1 0 0 0 0
83183 1 1 0 0 0
84184 1 0 0 0 0
85185 1 6 0 0 0
86186 1 0 0 0 0
88187 1 0 0 0 0
88188 1 0 0 0 0
88189 1 0 0 0 0
91190 1 0 0 0 0
91191 1 0 0 0 0
93192 1 0 0 0 0
93193 1 0 0 0 0
93194 1 0 0 0 0
94195 1 0 0 0 0
94196 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016561
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])C(\C([H])=C(/[H])C(=O)C([H])([H])[H])=C([H])[C@]([H])(O[H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C7([H])[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H102N2O22/c1-32-15-21-50(89-57-31-68(12,71)63(41(10)87-57)72-67(81)82-14)33(2)26-46-48(76)27-43(17-16-36(5)73)30-70(46)65(79)58(66(80)94-70)64(78)69(13)45(32)19-18-44-59(69)34(3)25-35(4)60(44)93-56-29-52(62(40(9)86-56)88-42(11)74)91-53-24-22-51(38(7)84-53)90-55-28-49(77)61(39(8)85-55)92-54-23-20-47(75)37(6)83-54/h15-19,26-27,34-35,37-41,44-57,59-63,75-78H,20-25,28-31,71H2,1-14H3,(H,72,81)/b17-16+,32-15-,33-26-,64-58-/t34-,35-,37-,38-,39-,40-,41+,44-,45-,46+,47+,48-,49+,50-,51+,52+,53-,54-,55+,56-,57-,59+,60-,61-,62-,63-,68-,69+,70-/m0/s1
> <INCHI_KEY>
WXAJQYIAXRIMRT-XAHADKGSSA-N
> <FORMULA>
C70H102N2O22
> <MOLECULAR_WEIGHT>
1323.578
> <EXACT_MASS>
1322.692422932
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
196
> <JCHEM_AVERAGE_POLARIZABILITY>
146.20201346690138
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,6R)-6-{[(1S,5S,7Z,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
3.68
> <JCHEM_LOGP>
4.226429874354755
> <ALOGPS_LOGS>
-5.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.453518837911293
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.420927582456528
> <JCHEM_PKA_STRONGEST_BASIC>
9.47953373345643
> <JCHEM_POLAR_SURFACE_AREA>
324.30999999999995
> <JCHEM_REFRACTIVITY>
341.239
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,6R)-6-{[(1S,5S,7Z,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016561 (Microsporanate D)
RDKit 3D
196205 0 0 0 0 0 0 0 0999 V2000
-15.5622 2.4948 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3521 1.9701 1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4303 2.8797 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7081 4.0988 1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1916 2.5030 0.9343 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2285 3.4415 0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0101 3.3790 1.3472 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2778 3.8610 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5472 2.0513 1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9650 1.9195 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1545 0.8377 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8772 1.1315 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9024 1.0864 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 1.3609 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 0.7203 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 0.7383 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 0.1563 1.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9981 0.9085 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 0.3189 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.0499 1.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4273 -1.1582 0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5820 -0.4828 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 0.6851 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2695 1.7568 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 2.3289 0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4337 1.2613 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 1.5588 0.9842 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1017 0.4755 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 0.8193 2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 0.9419 1.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4018 -0.2878 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7094 -0.6466 0.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8648 -0.9932 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9862 -2.0557 -1.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5479 -2.0551 -2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0127 -1.6726 -0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3853 -0.3729 -0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7462 -0.2030 -0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9751 0.4261 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4807 0.2277 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2618 0.6632 -0.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1804 1.6245 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3202 1.3380 0.0298 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1370 1.7317 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2751 0.5819 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3828 -1.7937 1.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8747 -2.9970 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9825 -1.8044 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 1.9538 0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9710 3.3252 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6062 1.6984 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 2.8669 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3498 3.4320 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 4.7669 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 5.2509 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 5.5319 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 1.6894 -1.5419 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3174 1.9609 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 0.5230 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -2.6103 0.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0278 -2.9542 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 -3.5213 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 -3.2537 1.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1875 -4.2581 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -1.8304 1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0133 -1.2387 2.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5917 -1.0795 3.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 -2.1835 2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 -2.9861 3.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0399 -2.3766 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4911 -2.5921 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 -2.6401 2.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1525 -2.7354 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -2.5930 -0.6982 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2752 -4.0125 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5451 -4.0781 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9129 -5.4046 -2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1992 -6.4851 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5366 -7.7819 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7557 -7.9198 -3.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8302 -8.7962 -2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3504 -3.0560 -2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0810 -1.6536 -1.7765 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6654 -0.8473 -2.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5924 -1.5764 -1.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8534 -0.3996 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 0.8181 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 1.8373 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8271 -2.3951 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 -2.3393 -1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0509 1.8833 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7656 3.2078 -0.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8421 3.3529 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7346 4.2288 -1.2286 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3375 1.7468 2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9192 3.2450 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3211 2.9326 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9702 1.4836 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6664 4.4735 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2315 4.0309 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3533 3.9287 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8873 4.9147 2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 3.2409 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4494 2.8966 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9294 2.2901 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1545 1.9515 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 0.2083 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5736 2.1935 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -0.2198 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 1.1688 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 1.4566 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 0.5294 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 1.9641 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 0.9230 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 -1.5972 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -0.7045 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 1.0534 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 1.3496 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 2.5764 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 3.1393 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7340 2.5300 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1709 -0.4722 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3743 0.3523 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7409 -0.0198 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3479 1.7658 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4591 1.2395 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3965 0.1134 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9417 -1.4855 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1505 -0.0853 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4860 -3.0100 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8788 -2.9663 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8244 -2.4143 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2996 -1.1668 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3715 -0.0856 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7224 1.5068 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7044 0.8932 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6431 -0.8365 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8274 -0.1663 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1185 1.2926 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9390 2.2914 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0387 2.2427 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4081 0.8279 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5607 2.4461 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5858 -0.8738 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6250 -2.7112 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0355 -3.5093 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4335 -3.6608 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5230 1.9418 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0277 3.9159 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7502 3.9338 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 3.2807 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 3.5675 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 4.5667 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8312 5.3154 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 6.2675 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3850 1.5331 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 2.6634 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 2.4905 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 1.0057 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 -2.9255 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -3.1495 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.1370 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 -3.8373 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 -3.4947 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1410 -4.5584 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -3.5316 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 -3.9802 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -4.5429 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -5.2092 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 -1.8076 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 -1.6699 3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -0.0281 3.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -1.5260 4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 -3.9244 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2212 -4.7625 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 -4.1682 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7916 -5.4650 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3018 -6.4150 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6918 -7.7813 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7972 -7.2138 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8291 -8.9631 -4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2646 -3.2504 -2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5790 -1.6953 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5337 -1.2824 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 -2.1460 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 -0.4840 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0248 2.8661 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 1.6859 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9545 1.8166 -3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7267 1.0250 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5164 1.7705 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8591 3.1453 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7892 4.2840 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6740 2.5298 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1286 5.1849 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3294 4.0161 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
36 46 1 0
46 47 1 0
46 48 1 0
30 49 1 0
49 50 1 0
49 51 1 0
25 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
52 57 1 0
57 58 1 0
57 59 1 0
21 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 1
66 68 1 0
68 69 1 0
68 70 2 0
70 71 1 0
71 72 2 0
71 73 1 0
74 73 1 1
74 75 1 0
75 76 1 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
79 81 2 0
76 82 2 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 2 0
87 88 1 0
74 89 1 0
89 90 2 0
10 91 1 0
91 92 1 0
92 93 1 0
92 94 1 6
92 6 1 0
87 12 1 0
66 17 1 0
89 70 1 0
65 20 1 0
85 74 1 0
59 23 1 0
51 27 1 0
48 32 1 0
45 38 1 0
1 95 1 0
1 96 1 0
1 97 1 0
5 98 1 0
6 99 1 6
7100 1 6
8101 1 0
8102 1 0
8103 1 0
10104 1 6
12105 1 6
13106 1 0
13107 1 0
14108 1 0
16109 1 0
16110 1 0
16111 1 0
17112 1 1
18113 1 0
19114 1 0
20115 1 1
21116 1 6
23117 1 6
24118 1 0
24119 1 0
25120 1 1
27121 1 1
28122 1 0
28123 1 0
29124 1 0
29125 1 0
30126 1 1
32127 1 1
33128 1 0
33129 1 0
34130 1 1
35131 1 0
36132 1 1
38133 1 6
39134 1 0
39135 1 0
40136 1 0
40137 1 0
41138 1 1
42139 1 0
43140 1 6
44141 1 0
44142 1 0
44143 1 0
46144 1 1
47145 1 0
47146 1 0
47147 1 0
49148 1 6
50149 1 0
50150 1 0
50151 1 0
52152 1 1
55153 1 0
55154 1 0
55155 1 0
57156 1 6
58157 1 0
58158 1 0
58159 1 0
60160 1 6
61161 1 0
61162 1 0
61163 1 0
62164 1 0
62165 1 0
63166 1 1
64167 1 0
64168 1 0
64169 1 0
65170 1 6
67171 1 0
67172 1 0
67173 1 0
69174 1 0
75175 1 0
75176 1 0
77177 1 0
78178 1 0
80179 1 0
80180 1 0
80181 1 0
82182 1 0
83183 1 1
84184 1 0
85185 1 6
86186 1 0
88187 1 0
88188 1 0
88189 1 0
91190 1 0
91191 1 0
93192 1 0
93193 1 0
93194 1 0
94195 1 0
94196 1 0
M END
PDB for NP0016561 (Microsporanate D)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -15.562 2.495 2.529 0.00 0.00 C+0 HETATM 2 O UNK 0 -14.352 1.970 1.982 0.00 0.00 O+0 HETATM 3 C UNK 0 -13.430 2.880 1.499 0.00 0.00 C+0 HETATM 4 O UNK 0 -13.708 4.099 1.566 0.00 0.00 O+0 HETATM 5 N UNK 0 -12.192 2.503 0.934 0.00 0.00 N+0 HETATM 6 C UNK 0 -11.229 3.442 0.431 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.010 3.379 1.347 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.278 3.861 2.732 0.00 0.00 C+0 HETATM 9 O UNK 0 -9.547 2.051 1.294 0.00 0.00 O+0 HETATM 10 C UNK 0 -8.965 1.920 0.007 0.00 0.00 C+0 HETATM 11 O UNK 0 -8.155 0.838 -0.126 0.00 0.00 O+0 HETATM 12 C UNK 0 -6.877 1.131 -0.428 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.902 1.086 0.775 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.591 1.361 0.145 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.445 0.720 0.395 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.501 0.738 -0.763 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.228 0.156 1.681 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.998 0.909 2.172 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.856 0.319 2.247 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.558 -1.050 1.907 0.00 0.00 C+0 HETATM 21 C UNK 0 0.427 -1.158 0.731 0.00 0.00 C+0 HETATM 22 O UNK 0 1.582 -0.483 0.972 0.00 0.00 O+0 HETATM 23 C UNK 0 1.764 0.685 0.297 0.00 0.00 C+0 HETATM 24 C UNK 0 2.269 1.757 1.234 0.00 0.00 C+0 HETATM 25 C UNK 0 3.539 2.329 0.691 0.00 0.00 C+0 HETATM 26 O UNK 0 4.434 1.261 0.466 0.00 0.00 O+0 HETATM 27 C UNK 0 5.690 1.559 0.984 0.00 0.00 C+0 HETATM 28 C UNK 0 6.102 0.476 1.933 0.00 0.00 C+0 HETATM 29 C UNK 0 7.478 0.819 2.478 0.00 0.00 C+0 HETATM 30 C UNK 0 8.421 0.942 1.326 0.00 0.00 C+0 HETATM 31 O UNK 0 8.402 -0.288 0.626 0.00 0.00 O+0 HETATM 32 C UNK 0 9.709 -0.647 0.404 0.00 0.00 C+0 HETATM 33 C UNK 0 9.865 -0.993 -1.068 0.00 0.00 C+0 HETATM 34 C UNK 0 10.986 -2.056 -1.078 0.00 0.00 C+0 HETATM 35 O UNK 0 11.548 -2.055 -2.318 0.00 0.00 O+0 HETATM 36 C UNK 0 12.013 -1.673 -0.017 0.00 0.00 C+0 HETATM 37 O UNK 0 12.385 -0.373 -0.275 0.00 0.00 O+0 HETATM 38 C UNK 0 13.746 -0.203 -0.542 0.00 0.00 C+0 HETATM 39 C UNK 0 13.975 0.426 -1.891 0.00 0.00 C+0 HETATM 40 C UNK 0 15.481 0.228 -2.182 0.00 0.00 C+0 HETATM 41 C UNK 0 16.262 0.663 -0.950 0.00 0.00 C+0 HETATM 42 O UNK 0 17.180 1.625 -1.353 0.00 0.00 O+0 HETATM 43 C UNK 0 15.320 1.338 0.030 0.00 0.00 C+0 HETATM 44 C UNK 0 16.137 1.732 1.266 0.00 0.00 C+0 HETATM 45 O UNK 0 14.275 0.582 0.445 0.00 0.00 O+0 HETATM 46 C UNK 0 11.383 -1.794 1.373 0.00 0.00 C+0 HETATM 47 C UNK 0 11.875 -2.997 2.113 0.00 0.00 C+0 HETATM 48 O UNK 0 9.982 -1.804 1.169 0.00 0.00 O+0 HETATM 49 C UNK 0 7.883 1.954 0.303 0.00 0.00 C+0 HETATM 50 C UNK 0 7.971 3.325 0.924 0.00 0.00 C+0 HETATM 51 O UNK 0 6.606 1.698 -0.077 0.00 0.00 O+0 HETATM 52 C UNK 0 3.168 2.867 -0.718 0.00 0.00 C+0 HETATM 53 O UNK 0 4.350 3.432 -1.216 0.00 0.00 O+0 HETATM 54 C UNK 0 4.477 4.767 -1.523 0.00 0.00 C+0 HETATM 55 C UNK 0 5.785 5.251 -2.041 0.00 0.00 C+0 HETATM 56 O UNK 0 3.514 5.532 -1.363 0.00 0.00 O+0 HETATM 57 C UNK 0 2.698 1.689 -1.542 0.00 0.00 C+0 HETATM 58 C UNK 0 1.317 1.961 -2.126 0.00 0.00 C+0 HETATM 59 O UNK 0 2.712 0.523 -0.762 0.00 0.00 O+0 HETATM 60 C UNK 0 0.572 -2.610 0.458 0.00 0.00 C+0 HETATM 61 C UNK 0 2.028 -2.954 0.288 0.00 0.00 C+0 HETATM 62 C UNK 0 0.030 -3.521 1.535 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.473 -3.254 1.767 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.188 -4.258 0.884 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.787 -1.830 1.408 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.013 -1.239 2.059 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.592 -1.079 3.534 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.117 -2.184 2.198 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.313 -2.986 3.358 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.040 -2.377 1.246 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.491 -2.592 1.517 0.00 0.00 C+0 HETATM 72 O UNK 0 -7.055 -2.640 2.680 0.00 0.00 O+0 HETATM 73 O UNK 0 -7.152 -2.735 0.329 0.00 0.00 O+0 HETATM 74 C UNK 0 -6.234 -2.593 -0.698 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.275 -4.013 -1.284 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.545 -4.078 -2.031 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.913 -5.405 -2.619 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.199 -6.485 -2.438 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.537 -7.782 -2.998 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.756 -7.920 -3.827 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.830 -8.796 -2.806 0.00 0.00 O+0 HETATM 82 C UNK 0 -8.350 -3.056 -2.257 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.081 -1.654 -1.777 0.00 0.00 C+0 HETATM 84 O UNK 0 -8.665 -0.847 -2.713 0.00 0.00 O+0 HETATM 85 C UNK 0 -6.592 -1.576 -1.726 0.00 0.00 C+0 HETATM 86 C UNK 0 -5.853 -0.400 -1.921 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.289 0.818 -1.708 0.00 0.00 C+0 HETATM 88 C UNK 0 -6.129 1.837 -2.835 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.827 -2.395 -0.127 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.103 -2.339 -1.158 0.00 0.00 O+0 HETATM 91 C UNK 0 -10.051 1.883 -1.046 0.00 0.00 C+0 HETATM 92 C UNK 0 -10.766 3.208 -0.962 0.00 0.00 C+0 HETATM 93 C UNK 0 -11.842 3.353 -1.997 0.00 0.00 C+0 HETATM 94 N UNK 0 -9.735 4.229 -1.229 0.00 0.00 N+0 HETATM 95 H UNK 0 -16.337 1.747 2.682 0.00 0.00 H+0 HETATM 96 H UNK 0 -15.919 3.245 1.810 0.00 0.00 H+0 HETATM 97 H UNK 0 -15.321 2.933 3.525 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.970 1.484 0.875 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.666 4.473 0.482 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.232 4.031 0.883 0.00 0.00 H+0 HETATM 101 H UNK 0 -11.353 3.929 2.974 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.887 4.915 2.848 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.741 3.241 3.494 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.449 2.897 -0.150 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.929 2.290 -0.491 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.154 1.952 1.440 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.016 0.208 1.355 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.574 2.193 -0.612 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.465 -0.220 -1.294 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.518 1.169 -0.481 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.820 1.457 -1.576 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.016 0.529 2.410 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.122 1.964 2.453 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.014 0.923 2.625 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.036 -1.597 2.730 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.174 -0.705 -0.114 0.00 0.00 H+0 HETATM 117 H UNK 0 0.881 1.053 -0.253 0.00 0.00 H+0 HETATM 118 H UNK 0 2.455 1.350 2.261 0.00 0.00 H+0 HETATM 119 H UNK 0 1.532 2.576 1.368 0.00 0.00 H+0 HETATM 120 H UNK 0 3.915 3.139 1.279 0.00 0.00 H+0 HETATM 121 H UNK 0 5.734 2.530 1.510 0.00 0.00 H+0 HETATM 122 H UNK 0 6.171 -0.472 1.332 0.00 0.00 H+0 HETATM 123 H UNK 0 5.374 0.352 2.759 0.00 0.00 H+0 HETATM 124 H UNK 0 7.741 -0.020 3.159 0.00 0.00 H+0 HETATM 125 H UNK 0 7.348 1.766 3.054 0.00 0.00 H+0 HETATM 126 H UNK 0 9.459 1.240 1.594 0.00 0.00 H+0 HETATM 127 H UNK 0 10.396 0.113 0.772 0.00 0.00 H+0 HETATM 128 H UNK 0 8.942 -1.486 -1.436 0.00 0.00 H+0 HETATM 129 H UNK 0 10.150 -0.085 -1.604 0.00 0.00 H+0 HETATM 130 H UNK 0 10.486 -3.010 -0.818 0.00 0.00 H+0 HETATM 131 H UNK 0 11.879 -2.966 -2.512 0.00 0.00 H+0 HETATM 132 H UNK 0 12.824 -2.414 -0.062 0.00 0.00 H+0 HETATM 133 H UNK 0 14.300 -1.167 -0.521 0.00 0.00 H+0 HETATM 134 H UNK 0 13.371 -0.086 -2.640 0.00 0.00 H+0 HETATM 135 H UNK 0 13.722 1.507 -1.828 0.00 0.00 H+0 HETATM 136 H UNK 0 15.704 0.893 -3.011 0.00 0.00 H+0 HETATM 137 H UNK 0 15.643 -0.837 -2.336 0.00 0.00 H+0 HETATM 138 H UNK 0 16.827 -0.166 -0.494 0.00 0.00 H+0 HETATM 139 H UNK 0 18.119 1.293 -1.383 0.00 0.00 H+0 HETATM 140 H UNK 0 14.939 2.291 -0.384 0.00 0.00 H+0 HETATM 141 H UNK 0 17.039 2.243 0.897 0.00 0.00 H+0 HETATM 142 H UNK 0 16.408 0.828 1.826 0.00 0.00 H+0 HETATM 143 H UNK 0 15.561 2.446 1.893 0.00 0.00 H+0 HETATM 144 H UNK 0 11.586 -0.874 1.970 0.00 0.00 H+0 HETATM 145 H UNK 0 12.625 -2.711 2.892 0.00 0.00 H+0 HETATM 146 H UNK 0 11.036 -3.509 2.602 0.00 0.00 H+0 HETATM 147 H UNK 0 12.434 -3.661 1.404 0.00 0.00 H+0 HETATM 148 H UNK 0 8.523 1.942 -0.611 0.00 0.00 H+0 HETATM 149 H UNK 0 7.028 3.916 0.812 0.00 0.00 H+0 HETATM 150 H UNK 0 8.750 3.934 0.412 0.00 0.00 H+0 HETATM 151 H UNK 0 8.170 3.281 2.014 0.00 0.00 H+0 HETATM 152 H UNK 0 2.353 3.567 -0.597 0.00 0.00 H+0 HETATM 153 H UNK 0 6.588 4.567 -1.701 0.00 0.00 H+0 HETATM 154 H UNK 0 5.831 5.315 -3.128 0.00 0.00 H+0 HETATM 155 H UNK 0 5.954 6.268 -1.627 0.00 0.00 H+0 HETATM 156 H UNK 0 3.385 1.533 -2.382 0.00 0.00 H+0 HETATM 157 H UNK 0 0.742 2.663 -1.483 0.00 0.00 H+0 HETATM 158 H UNK 0 1.464 2.490 -3.095 0.00 0.00 H+0 HETATM 159 H UNK 0 0.837 1.006 -2.320 0.00 0.00 H+0 HETATM 160 H UNK 0 0.062 -2.926 -0.495 0.00 0.00 H+0 HETATM 161 H UNK 0 2.523 -3.150 1.279 0.00 0.00 H+0 HETATM 162 H UNK 0 2.598 -2.137 -0.195 0.00 0.00 H+0 HETATM 163 H UNK 0 2.169 -3.837 -0.401 0.00 0.00 H+0 HETATM 164 H UNK 0 0.603 -3.495 2.481 0.00 0.00 H+0 HETATM 165 H UNK 0 0.141 -4.558 1.162 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.659 -3.532 2.797 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.146 -3.980 -0.196 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.180 -4.543 1.229 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.566 -5.209 0.926 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.809 -1.808 0.304 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.718 -1.670 3.801 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.581 -0.028 3.867 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.418 -1.526 4.167 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.947 -3.924 3.398 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.221 -4.763 -0.468 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.387 -4.168 -1.944 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.792 -5.465 -3.208 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.302 -6.415 -1.834 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.692 -7.781 -3.244 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.797 -7.214 -4.670 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.829 -8.963 -4.259 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.265 -3.250 -2.824 0.00 0.00 H+0 HETATM 183 H UNK 0 -8.579 -1.695 -0.785 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.534 -1.282 -2.995 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.372 -2.146 -2.723 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.803 -0.484 -2.310 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.025 2.866 -2.376 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.172 1.686 -3.371 0.00 0.00 H+0 HETATM 189 H UNK 0 -6.955 1.817 -3.540 0.00 0.00 H+0 HETATM 190 H UNK 0 -10.727 1.025 -0.950 0.00 0.00 H+0 HETATM 191 H UNK 0 -9.516 1.771 -2.028 0.00 0.00 H+0 HETATM 192 H UNK 0 -12.859 3.145 -1.558 0.00 0.00 H+0 HETATM 193 H UNK 0 -11.789 4.284 -2.562 0.00 0.00 H+0 HETATM 194 H UNK 0 -11.674 2.530 -2.736 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.129 5.185 -1.179 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.329 4.016 -2.167 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 98 CONECT 6 5 7 92 99 CONECT 7 6 8 9 100 CONECT 8 7 101 102 103 CONECT 9 7 10 CONECT 10 9 11 91 104 CONECT 11 10 12 CONECT 12 11 13 87 105 CONECT 13 12 14 106 107 CONECT 14 13 15 108 CONECT 15 14 16 17 CONECT 16 15 109 110 111 CONECT 17 15 18 66 112 CONECT 18 17 19 113 CONECT 19 18 20 114 CONECT 20 19 21 65 115 CONECT 21 20 22 60 116 CONECT 22 21 23 CONECT 23 22 24 59 117 CONECT 24 23 25 118 119 CONECT 25 24 26 52 120 CONECT 26 25 27 CONECT 27 26 28 51 121 CONECT 28 27 29 122 123 CONECT 29 28 30 124 125 CONECT 30 29 31 49 126 CONECT 31 30 32 CONECT 32 31 33 48 127 CONECT 33 32 34 128 129 CONECT 34 33 35 36 130 CONECT 35 34 131 CONECT 36 34 37 46 132 CONECT 37 36 38 CONECT 38 37 39 45 133 CONECT 39 38 40 134 135 CONECT 40 39 41 136 137 CONECT 41 40 42 43 138 CONECT 42 41 139 CONECT 43 41 44 45 140 CONECT 44 43 141 142 143 CONECT 45 43 38 CONECT 46 36 47 48 144 CONECT 47 46 145 146 147 CONECT 48 46 32 CONECT 49 30 50 51 148 CONECT 50 49 149 150 151 CONECT 51 49 27 CONECT 52 25 53 57 152 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 153 154 155 CONECT 56 54 CONECT 57 52 58 59 156 CONECT 58 57 157 158 159 CONECT 59 57 23 CONECT 60 21 61 62 160 CONECT 61 60 161 162 163 CONECT 62 60 63 164 165 CONECT 63 62 64 65 166 CONECT 64 63 167 168 169 CONECT 65 63 66 20 170 CONECT 66 65 67 68 17 CONECT 67 66 171 172 173 CONECT 68 66 69 70 CONECT 69 68 174 CONECT 70 68 71 89 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 89 85 CONECT 75 74 76 175 176 CONECT 76 75 77 82 CONECT 77 76 78 177 CONECT 78 77 79 178 CONECT 79 78 80 81 CONECT 80 79 179 180 181 CONECT 81 79 CONECT 82 76 83 182 CONECT 83 82 84 85 183 CONECT 84 83 184 CONECT 85 83 86 74 185 CONECT 86 85 87 186 CONECT 87 86 88 12 CONECT 88 87 187 188 189 CONECT 89 74 90 70 CONECT 90 89 CONECT 91 10 92 190 191 CONECT 92 91 93 94 6 CONECT 93 92 192 193 194 CONECT 94 92 195 196 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 5 CONECT 99 6 CONECT 100 7 CONECT 101 8 CONECT 102 8 CONECT 103 8 CONECT 104 10 CONECT 105 12 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 16 CONECT 110 16 CONECT 111 16 CONECT 112 17 CONECT 113 18 CONECT 114 19 CONECT 115 20 CONECT 116 21 CONECT 117 23 CONECT 118 24 CONECT 119 24 CONECT 120 25 CONECT 121 27 CONECT 122 28 CONECT 123 28 CONECT 124 29 CONECT 125 29 CONECT 126 30 CONECT 127 32 CONECT 128 33 CONECT 129 33 CONECT 130 34 CONECT 131 35 CONECT 132 36 CONECT 133 38 CONECT 134 39 CONECT 135 39 CONECT 136 40 CONECT 137 40 CONECT 138 41 CONECT 139 42 CONECT 140 43 CONECT 141 44 CONECT 142 44 CONECT 143 44 CONECT 144 46 CONECT 145 47 CONECT 146 47 CONECT 147 47 CONECT 148 49 CONECT 149 50 CONECT 150 50 CONECT 151 50 CONECT 152 52 CONECT 153 55 CONECT 154 55 CONECT 155 55 CONECT 156 57 CONECT 157 58 CONECT 158 58 CONECT 159 58 CONECT 160 60 CONECT 161 61 CONECT 162 61 CONECT 163 61 CONECT 164 62 CONECT 165 62 CONECT 166 63 CONECT 167 64 CONECT 168 64 CONECT 169 64 CONECT 170 65 CONECT 171 67 CONECT 172 67 CONECT 173 67 CONECT 174 69 CONECT 175 75 CONECT 176 75 CONECT 177 77 CONECT 178 78 CONECT 179 80 CONECT 180 80 CONECT 181 80 CONECT 182 82 CONECT 183 83 CONECT 184 84 CONECT 185 85 CONECT 186 86 CONECT 187 88 CONECT 188 88 CONECT 189 88 CONECT 190 91 CONECT 191 91 CONECT 192 93 CONECT 193 93 CONECT 194 93 CONECT 195 94 CONECT 196 94 MASTER 0 0 0 0 0 0 0 0 196 0 410 0 END SMILES for NP0016561 (Microsporanate D)[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])C(\C([H])=C(/[H])C(=O)C([H])([H])[H])=C([H])[C@]([H])(O[H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C7([H])[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H] INCHI for NP0016561 (Microsporanate D)InChI=1S/C70H102N2O22/c1-32-15-21-50(89-57-31-68(12,71)63(41(10)87-57)72-67(81)82-14)33(2)26-46-48(76)27-43(17-16-36(5)73)30-70(46)65(79)58(66(80)94-70)64(78)69(13)45(32)19-18-44-59(69)34(3)25-35(4)60(44)93-56-29-52(62(40(9)86-56)88-42(11)74)91-53-24-22-51(38(7)84-53)90-55-28-49(77)61(39(8)85-55)92-54-23-20-47(75)37(6)83-54/h15-19,26-27,34-35,37-41,44-57,59-63,75-78H,20-25,28-31,71H2,1-14H3,(H,72,81)/b17-16+,32-15-,33-26-,64-58-/t34-,35-,37-,38-,39-,40-,41+,44-,45-,46+,47+,48-,49+,50-,51+,52+,53-,54-,55+,56-,57-,59+,60-,61-,62-,63-,68-,69+,70-/m0/s1 3D Structure for NP0016561 (Microsporanate D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H102N2O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1323.5780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1322.69242 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,6R)-6-{[(1S,5S,7Z,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,6R)-6-{[(1S,5S,7Z,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)N[C@H]1[C@@H](C)O[C@H](C[C@]1(C)N)O[C@H]1C\C=C(C)/[C@@H]2C=C[C@@H]3[C@@H](O[C@H]4C[C@@H](O[C@H]5CC[C@@H](O[C@@H]6C[C@@H](O)[C@@H](O[C@H]7CC[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)[C@@H](OC(C)=O)[C@H](C)O4)[C@@H](C)C[C@H](C)[C@H]3[C@]2(C)\C(O)=C2\C(=O)O[C@]3(CC(\C=C\C(C)=O)=C[C@H](O)[C@H]3\C=C1\C)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H102N2O22/c1-32-15-21-50(89-57-31-68(12,71)63(41(10)87-57)72-67(81)82-14)33(2)26-46-48(76)27-43(17-16-36(5)73)30-70(46)65(79)58(66(80)94-70)64(78)69(13)45(32)19-18-44-59(69)34(3)25-35(4)60(44)93-56-29-52(62(40(9)86-56)88-42(11)74)91-53-24-22-51(38(7)84-53)90-55-28-49(77)61(39(8)85-55)92-54-23-20-47(75)37(6)83-54/h15-19,26-27,34-35,37-41,44-57,59-63,75-78H,20-25,28-31,71H2,1-14H3,(H,72,81)/b17-16+,32-15-,33-26-,64-58-/t34-,35-,37-,38-,39-,40-,41+,44-,45-,46+,47+,48-,49+,50-,51+,52+,53-,54-,55+,56-,57-,59+,60-,61-,62-,63-,68-,69+,70-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WXAJQYIAXRIMRT-XAHADKGSSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
