Showing NP-Card for A-40926 B (NP0017903)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:32:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-40926 B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A-40926 B is found in Actinomadura. Based on a literature review very few articles have been published on Antibiotic A-40926 B0. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017903 (A-40926 B)
Mrv1652307042107383D
210222 0 0 0 0 999 V2000
-0.1468 11.3082 -2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 10.9976 -1.5471 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0672 9.9468 -2.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2507 8.6694 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7513 8.3050 -3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 7.8675 -0.9313 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 8.1239 0.3083 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1523 8.4248 -0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7605 7.0436 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 6.2151 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 4.8421 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 4.2801 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 5.0557 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 6.4359 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 2.8617 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 1.9831 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 2.1080 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 1.1681 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 0.0002 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -0.1463 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 0.8049 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 0.5825 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 -0.4082 -0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1337 -1.1007 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0923 -0.4256 1.3541 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6998 0.2124 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5931 0.8318 3.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 0.1224 3.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0216 0.5054 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2932 -0.0727 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5689 0.9922 -0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8583 2.2034 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 -0.0664 -1.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5388 -1.2459 -1.4452 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8360 -1.3471 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5266 -0.4147 -2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4926 -2.7322 -1.9660 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3472 -2.8780 -0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0235 -4.1802 -0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1310 -4.4953 -1.5283 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6319 -5.8987 -1.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8638 -6.2407 -2.0507 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0501 -5.4099 -1.6069 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3221 -5.7625 -2.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4842 -4.9413 -1.7863 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2865 -3.4749 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7038 -5.2199 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -1.3552 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -2.5583 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 -2.9371 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -4.0408 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -4.7118 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -4.3323 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -3.2020 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -3.0355 -1.4510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -5.6577 1.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1434 -6.4544 2.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -4.8718 1.8547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3258 -3.5372 2.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9009 -2.3044 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 -1.5543 3.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 -1.5968 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4952 -0.1880 1.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 0.9424 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 1.8165 0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 1.4179 1.7930 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5394 2.7419 2.4746 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 3.9012 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 3.7831 3.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 5.3767 2.4825 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9008 5.8497 1.6478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 7.0436 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 7.3895 2.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 6.1162 2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 6.6742 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 7.4190 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5550 7.6013 2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 7.0562 4.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 7.2202 5.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 6.3215 3.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 5.6165 5.1648 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8881 8.1293 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 8.7814 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 9.1255 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 9.6942 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 9.9065 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 9.5737 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1329 9.0003 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4894 8.6589 -1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 -2.0964 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 -1.0456 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0508 -1.2138 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5122 -2.5336 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8962 -2.7412 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6175 -3.5924 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2239 -3.3942 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3248 -4.8994 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3014 -5.2579 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5750 -4.3643 -1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4672 -4.6389 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7597 -4.3206 -2.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1667 -3.0287 -2.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5447 -2.8402 -1.9270 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5557 -3.1143 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1503 -2.8215 -4.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6789 -1.5906 -4.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6912 -2.8980 -4.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6267 -2.9733 -5.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9600 -4.0603 -3.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0018 -5.0812 -4.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9650 -6.4474 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6562 -7.3268 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3189 -8.5305 0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6924 -6.9917 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0239 -5.8091 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0052 -5.4081 2.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6542 -5.7430 3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 -6.4788 4.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8938 -5.2276 4.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 -6.0385 2.3918 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -5.6134 2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 -5.9592 3.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 11.3367 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 10.5347 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 12.2995 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1036 10.8363 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 10.1687 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 6.8492 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 9.0247 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 9.0794 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 9.1020 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6900 6.3278 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 4.3894 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 4.7929 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1864 6.7963 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 2.9794 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 -0.8548 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -1.1590 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7920 -1.2743 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 0.9099 3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1436 1.3994 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 -0.6116 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4324 1.2218 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 2.9458 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 0.3494 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 -2.1623 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1310 -2.8354 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7358 -3.5251 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7335 -2.6518 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1296 -2.0555 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3564 -4.3255 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1957 -4.9691 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8137 -4.4220 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9565 -3.7940 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8548 -5.9818 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8373 -6.6293 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1215 -7.3093 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7221 -6.0045 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8492 -4.3386 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2240 -5.6016 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2113 -5.5508 -3.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5962 -6.8337 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4088 -5.2491 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2609 -2.9845 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5358 -3.0612 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0592 -3.1864 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9188 -4.7349 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7004 -6.3222 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6661 -4.7952 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 -2.5300 3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -4.1864 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 -4.6954 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -6.3908 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -6.8862 3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -4.8209 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -3.5104 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -1.7079 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -0.0732 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 0.7299 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 2.6250 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 5.7070 3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 4.9360 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 6.4109 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4598 8.1825 3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 7.7753 5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 9.0577 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 10.3713 -3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 9.7548 -3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8825 8.2337 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 0.0191 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7594 -0.4027 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5333 -1.9642 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 -4.2844 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4840 -5.7764 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5023 -2.3060 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8695 -1.7632 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3353 -3.4240 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6979 -4.1050 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7681 -3.6110 -4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6901 -1.6664 -4.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2369 -1.9003 -4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3998 -3.5113 -6.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8810 -3.7481 -3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9831 -5.2077 -5.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7202 -6.7252 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1712 -8.5368 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4358 -7.6487 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 -4.3030 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3987 -5.3340 5.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -7.0732 2.0753 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 2 0 0 0 0
4 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 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 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 2 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 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
40 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
45 47 1 0 0 0 0
20 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
52 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
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 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
70 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 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
78 80 1 0 0 0 0
80 81 1 0 0 0 0
76 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 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
88 89 1 0 0 0 0
62 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 2 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
102105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
98111 2 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 2 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
117119 1 0 0 0 0
116120 1 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
85 3 1 0 0 0 0
96 90 2 0 0 0 0
115 97 2 0 0 0 0
72 7 1 0 0 0 0
80 74 2 0 0 0 0
88 83 2 0 0 0 0
109100 1 0 0 0 0
14 9 1 0 0 0 0
21 16 2 0 0 0 0
33 23 1 0 0 0 0
54 49 1 0 0 0 0
121 58 1 0 0 0 0
66 18 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
1125 1 0 0 0 0
2126 1 0 0 0 0
3127 1 6 0 0 0
6128 1 0 0 0 0
7129 1 1 0 0 0
8130 1 0 0 0 0
8131 1 0 0 0 0
10132 1 0 0 0 0
11133 1 0 0 0 0
13134 1 0 0 0 0
14135 1 0 0 0 0
17136 1 0 0 0 0
19137 1 0 0 0 0
23138 1 6 0 0 0
25139 1 1 0 0 0
28140 1 0 0 0 0
29141 1 1 0 0 0
30142 1 0 0 0 0
31143 1 6 0 0 0
32144 1 0 0 0 0
33145 1 6 0 0 0
34146 1 0 0 0 0
37147 1 0 0 0 0
37148 1 0 0 0 0
38149 1 0 0 0 0
38150 1 0 0 0 0
39151 1 0 0 0 0
39152 1 0 0 0 0
40153 1 0 0 0 0
40154 1 0 0 0 0
41155 1 0 0 0 0
41156 1 0 0 0 0
42157 1 0 0 0 0
42158 1 0 0 0 0
43159 1 0 0 0 0
43160 1 0 0 0 0
44161 1 0 0 0 0
44162 1 0 0 0 0
45163 1 6 0 0 0
46164 1 0 0 0 0
46165 1 0 0 0 0
46166 1 0 0 0 0
47167 1 0 0 0 0
47168 1 0 0 0 0
47169 1 0 0 0 0
50170 1 0 0 0 0
51171 1 0 0 0 0
53172 1 0 0 0 0
56173 1 6 0 0 0
57174 1 0 0 0 0
58175 1 6 0 0 0
59176 1 0 0 0 0
62177 1 6 0 0 0
63178 1 0 0 0 0
66179 1 1 0 0 0
67180 1 0 0 0 0
70181 1 1 0 0 0
71182 1 0 0 0 0
75183 1 0 0 0 0
77184 1 0 0 0 0
79185 1 0 0 0 0
84186 1 0 0 0 0
86187 1 0 0 0 0
87188 1 0 0 0 0
89189 1 0 0 0 0
91190 1 0 0 0 0
92191 1 0 0 0 0
94192 1 0 0 0 0
96193 1 0 0 0 0
100194 1 6 0 0 0
102195 1 1 0 0 0
103196 1 0 0 0 0
103197 1 0 0 0 0
104198 1 0 0 0 0
105199 1 6 0 0 0
106200 1 0 0 0 0
107201 1 1 0 0 0
108202 1 0 0 0 0
109203 1 1 0 0 0
110204 1 0 0 0 0
111205 1 0 0 0 0
113206 1 0 0 0 0
114207 1 0 0 0 0
116208 1 1 0 0 0
119209 1 0 0 0 0
120210 1 0 0 0 0
M END
3D MOL for NP0017903 (A-40926 B)
RDKit 3D
210222 0 0 0 0 0 0 0 0999 V2000
-0.1468 11.3082 -2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 10.9976 -1.5471 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 9.9468 -2.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2507 8.6694 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7513 8.3050 -3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 7.8675 -0.9313 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 8.1239 0.3083 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1523 8.4248 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 7.0436 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 6.2151 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 4.8421 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 4.2801 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 5.0557 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 6.4359 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 2.8617 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 1.9831 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 2.1080 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 1.1681 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 0.0002 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -0.1463 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 0.8049 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 0.5825 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 -0.4082 -0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1337 -1.1007 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0923 -0.4256 1.3541 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6998 0.2124 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5931 0.8318 3.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 0.1224 3.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0216 0.5054 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2932 -0.0727 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5689 0.9922 -0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8583 2.2034 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 -0.0664 -1.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5388 -1.2459 -1.4452 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8360 -1.3471 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5266 -0.4147 -2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4926 -2.7322 -1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3472 -2.8780 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0235 -4.1802 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1310 -4.4953 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6319 -5.8987 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8638 -6.2407 -2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0501 -5.4099 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3221 -5.7625 -2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4842 -4.9413 -1.7863 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2865 -3.4749 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7038 -5.2199 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -1.3552 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -2.5583 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 -2.9371 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -4.0408 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -4.7118 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -4.3323 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -3.2020 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -3.0355 -1.4510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -5.6577 1.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1434 -6.4544 2.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -4.8718 1.8547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3258 -3.5372 2.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9009 -2.3044 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 -1.5543 3.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 -1.5968 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4952 -0.1880 1.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 0.9424 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 1.8165 0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 1.4179 1.7930 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5394 2.7419 2.4746 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 3.9012 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 3.7831 3.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 5.3767 2.4825 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9008 5.8497 1.6478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 7.0436 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 7.3895 2.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 6.1162 2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 6.6742 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 7.4190 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5550 7.6013 2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 7.0562 4.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 7.2202 5.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 6.3215 3.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 5.6165 5.1648 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8881 8.1293 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 8.7814 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 9.1255 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 9.6942 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 9.9065 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 9.5737 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1329 9.0003 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4894 8.6589 -1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 -2.0964 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 -1.0456 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0508 -1.2138 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5122 -2.5336 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8962 -2.7412 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6175 -3.5924 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2239 -3.3942 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3248 -4.8994 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3014 -5.2579 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5750 -4.3643 -1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4672 -4.6389 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7597 -4.3206 -2.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1667 -3.0287 -2.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5447 -2.8402 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5557 -3.1143 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1503 -2.8215 -4.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6789 -1.5906 -4.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6912 -2.8980 -4.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6267 -2.9733 -5.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9600 -4.0603 -3.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0018 -5.0812 -4.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9650 -6.4474 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6562 -7.3268 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3189 -8.5305 0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6924 -6.9917 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0239 -5.8091 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0052 -5.4081 2.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6542 -5.7430 3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 -6.4788 4.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8938 -5.2276 4.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 -6.0385 2.3918 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -5.6134 2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 -5.9592 3.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 11.3367 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 10.5347 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 12.2995 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1036 10.8363 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 10.1687 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 6.8492 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 9.0247 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 9.0794 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 9.1020 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6900 6.3278 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 4.3894 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 4.7929 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1864 6.7963 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 2.9794 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 -0.8548 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -1.1590 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7920 -1.2743 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 0.9099 3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1436 1.3994 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 -0.6116 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4324 1.2218 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 2.9458 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 0.3494 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 -2.1623 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1310 -2.8354 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7358 -3.5251 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7335 -2.6518 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1296 -2.0555 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3564 -4.3255 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1957 -4.9691 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8137 -4.4220 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9565 -3.7940 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8548 -5.9818 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8373 -6.6293 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1215 -7.3093 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7221 -6.0045 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8492 -4.3386 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2240 -5.6016 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2113 -5.5508 -3.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5962 -6.8337 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4088 -5.2491 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2609 -2.9845 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5358 -3.0612 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0592 -3.1864 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9188 -4.7349 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7004 -6.3222 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6661 -4.7952 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 -2.5300 3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -4.1864 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 -4.6954 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -6.3908 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -6.8862 3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -4.8209 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -3.5104 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -1.7079 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -0.0732 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 0.7299 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 2.6250 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 5.7070 3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 4.9360 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 6.4109 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4598 8.1825 3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 7.7753 5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 9.0577 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 10.3713 -3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 9.7548 -3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8825 8.2337 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 0.0191 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7594 -0.4027 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5333 -1.9642 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 -4.2844 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4840 -5.7764 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5023 -2.3060 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8695 -1.7632 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3353 -3.4240 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6979 -4.1050 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7681 -3.6110 -4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6901 -1.6664 -4.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2369 -1.9003 -4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3998 -3.5113 -6.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8810 -3.7481 -3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9831 -5.2077 -5.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7202 -6.7252 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1712 -8.5368 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4358 -7.6487 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 -4.3030 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3987 -5.3340 5.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -7.0732 2.0753 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 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
12 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 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 2 0
26 28 1 0
25 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
20 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
52 56 1 0
56 57 1 0
56 58 1 0
58 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 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
70 74 1 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
78 80 1 0
80 81 1 0
76 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
87 88 1 0
88 89 1 0
62 90 1 0
90 91 1 0
91 92 2 0
92 93 1 0
93 94 1 0
93 95 2 0
95 96 1 0
95 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
102105 1 0
105106 1 0
105107 1 0
107108 1 0
107109 1 0
109110 1 0
98111 2 0
111112 1 0
112113 1 0
112114 2 0
114115 1 0
115116 1 0
116117 1 0
117118 2 0
117119 1 0
116120 1 0
120121 1 0
121122 2 0
85 3 1 0
96 90 2 0
115 97 2 0
72 7 1 0
80 74 2 0
88 83 2 0
109100 1 0
14 9 1 0
21 16 2 0
33 23 1 0
54 49 1 0
121 58 1 0
66 18 1 0
1123 1 0
1124 1 0
1125 1 0
2126 1 0
3127 1 6
6128 1 0
7129 1 1
8130 1 0
8131 1 0
10132 1 0
11133 1 0
13134 1 0
14135 1 0
17136 1 0
19137 1 0
23138 1 6
25139 1 1
28140 1 0
29141 1 1
30142 1 0
31143 1 6
32144 1 0
33145 1 6
34146 1 0
37147 1 0
37148 1 0
38149 1 0
38150 1 0
39151 1 0
39152 1 0
40153 1 0
40154 1 0
41155 1 0
41156 1 0
42157 1 0
42158 1 0
43159 1 0
43160 1 0
44161 1 0
44162 1 0
45163 1 6
46164 1 0
46165 1 0
46166 1 0
47167 1 0
47168 1 0
47169 1 0
50170 1 0
51171 1 0
53172 1 0
56173 1 6
57174 1 0
58175 1 6
59176 1 0
62177 1 6
63178 1 0
66179 1 1
67180 1 0
70181 1 1
71182 1 0
75183 1 0
77184 1 0
79185 1 0
84186 1 0
86187 1 0
87188 1 0
89189 1 0
91190 1 0
92191 1 0
94192 1 0
96193 1 0
100194 1 6
102195 1 1
103196 1 0
103197 1 0
104198 1 0
105199 1 6
106200 1 0
107201 1 1
108202 1 0
109203 1 1
110204 1 0
111205 1 0
113206 1 0
114207 1 0
116208 1 1
119209 1 0
120210 1 0
M END
3D SDF for NP0017903 (A-40926 B)
Mrv1652307042107383D
210222 0 0 0 0 999 V2000
-0.1468 11.3082 -2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 10.9976 -1.5471 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0672 9.9468 -2.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2507 8.6694 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7513 8.3050 -3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 7.8675 -0.9313 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 8.1239 0.3083 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1523 8.4248 -0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7605 7.0436 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 6.2151 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 4.8421 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 4.2801 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 5.0557 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 6.4359 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 2.8617 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 1.9831 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 2.1080 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 1.1681 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 0.0002 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -0.1463 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 0.8049 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 0.5825 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 -0.4082 -0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1337 -1.1007 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0923 -0.4256 1.3541 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6998 0.2124 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5931 0.8318 3.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 0.1224 3.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0216 0.5054 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2932 -0.0727 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5689 0.9922 -0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8583 2.2034 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 -0.0664 -1.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5388 -1.2459 -1.4452 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8360 -1.3471 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5266 -0.4147 -2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4926 -2.7322 -1.9660 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3472 -2.8780 -0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0235 -4.1802 -0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1310 -4.4953 -1.5283 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6319 -5.8987 -1.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8638 -6.2407 -2.0507 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0501 -5.4099 -1.6069 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3221 -5.7625 -2.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4842 -4.9413 -1.7863 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2865 -3.4749 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7038 -5.2199 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -1.3552 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -2.5583 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 -2.9371 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -4.0408 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -4.7118 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -4.3323 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -3.2020 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -3.0355 -1.4510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -5.6577 1.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1434 -6.4544 2.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -4.8718 1.8547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3258 -3.5372 2.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9009 -2.3044 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 -1.5543 3.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 -1.5968 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4952 -0.1880 1.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 0.9424 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 1.8165 0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 1.4179 1.7930 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5394 2.7419 2.4746 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 3.9012 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 3.7831 3.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 5.3767 2.4825 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9008 5.8497 1.6478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 7.0436 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 7.3895 2.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 6.1162 2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 6.6742 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 7.4190 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5550 7.6013 2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 7.0562 4.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 7.2202 5.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 6.3215 3.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 5.6165 5.1648 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8881 8.1293 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 8.7814 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 9.1255 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 9.6942 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 9.9065 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 9.5737 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1329 9.0003 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4894 8.6589 -1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 -2.0964 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 -1.0456 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0508 -1.2138 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5122 -2.5336 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8962 -2.7412 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6175 -3.5924 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2239 -3.3942 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3248 -4.8994 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3014 -5.2579 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5750 -4.3643 -1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4672 -4.6389 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7597 -4.3206 -2.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1667 -3.0287 -2.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5447 -2.8402 -1.9270 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5557 -3.1143 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1503 -2.8215 -4.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6789 -1.5906 -4.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6912 -2.8980 -4.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6267 -2.9733 -5.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9600 -4.0603 -3.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0018 -5.0812 -4.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9650 -6.4474 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6562 -7.3268 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3189 -8.5305 0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6924 -6.9917 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0239 -5.8091 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0052 -5.4081 2.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6542 -5.7430 3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 -6.4788 4.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8938 -5.2276 4.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 -6.0385 2.3918 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -5.6134 2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 -5.9592 3.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 11.3367 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 10.5347 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 12.2995 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1036 10.8363 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 10.1687 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 6.8492 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 9.0247 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 9.0794 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 9.1020 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6900 6.3278 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 4.3894 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 4.7929 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1864 6.7963 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 2.9794 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 -0.8548 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -1.1590 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7920 -1.2743 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 0.9099 3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1436 1.3994 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 -0.6116 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4324 1.2218 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 2.9458 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 0.3494 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 -2.1623 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1310 -2.8354 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7358 -3.5251 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7335 -2.6518 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1296 -2.0555 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3564 -4.3255 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1957 -4.9691 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8137 -4.4220 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9565 -3.7940 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8548 -5.9818 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8373 -6.6293 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1215 -7.3093 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7221 -6.0045 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8492 -4.3386 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2240 -5.6016 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2113 -5.5508 -3.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5962 -6.8337 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4088 -5.2491 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2609 -2.9845 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5358 -3.0612 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0592 -3.1864 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9188 -4.7349 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7004 -6.3222 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6661 -4.7952 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 -2.5300 3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -4.1864 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 -4.6954 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -6.3908 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -6.8862 3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -4.8209 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -3.5104 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -1.7079 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -0.0732 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 0.7299 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 2.6250 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 5.7070 3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 4.9360 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 6.4109 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4598 8.1825 3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 7.7753 5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 9.0577 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 10.3713 -3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 9.7548 -3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8825 8.2337 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 0.0191 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7594 -0.4027 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5333 -1.9642 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 -4.2844 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4840 -5.7764 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5023 -2.3060 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8695 -1.7632 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3353 -3.4240 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6979 -4.1050 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7681 -3.6110 -4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6901 -1.6664 -4.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2369 -1.9003 -4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3998 -3.5113 -6.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8810 -3.7481 -3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9831 -5.2077 -5.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7202 -6.7252 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1712 -8.5368 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4358 -7.6487 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 -4.3030 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3987 -5.3340 5.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -7.0732 2.0753 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 2 0 0 0 0
4 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 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 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 2 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 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
40 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
45 47 1 0 0 0 0
20 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
52 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
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 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
70 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 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
78 80 1 0 0 0 0
80 81 1 0 0 0 0
76 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 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
88 89 1 0 0 0 0
62 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 2 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
102105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
98111 2 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 2 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
117119 1 0 0 0 0
116120 1 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
85 3 1 0 0 0 0
96 90 2 0 0 0 0
115 97 2 0 0 0 0
72 7 1 0 0 0 0
80 74 2 0 0 0 0
88 83 2 0 0 0 0
109100 1 0 0 0 0
14 9 1 0 0 0 0
21 16 2 0 0 0 0
33 23 1 0 0 0 0
54 49 1 0 0 0 0
121 58 1 0 0 0 0
66 18 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
1125 1 0 0 0 0
2126 1 0 0 0 0
3127 1 6 0 0 0
6128 1 0 0 0 0
7129 1 1 0 0 0
8130 1 0 0 0 0
8131 1 0 0 0 0
10132 1 0 0 0 0
11133 1 0 0 0 0
13134 1 0 0 0 0
14135 1 0 0 0 0
17136 1 0 0 0 0
19137 1 0 0 0 0
23138 1 6 0 0 0
25139 1 1 0 0 0
28140 1 0 0 0 0
29141 1 1 0 0 0
30142 1 0 0 0 0
31143 1 6 0 0 0
32144 1 0 0 0 0
33145 1 6 0 0 0
34146 1 0 0 0 0
37147 1 0 0 0 0
37148 1 0 0 0 0
38149 1 0 0 0 0
38150 1 0 0 0 0
39151 1 0 0 0 0
39152 1 0 0 0 0
40153 1 0 0 0 0
40154 1 0 0 0 0
41155 1 0 0 0 0
41156 1 0 0 0 0
42157 1 0 0 0 0
42158 1 0 0 0 0
43159 1 0 0 0 0
43160 1 0 0 0 0
44161 1 0 0 0 0
44162 1 0 0 0 0
45163 1 6 0 0 0
46164 1 0 0 0 0
46165 1 0 0 0 0
46166 1 0 0 0 0
47167 1 0 0 0 0
47168 1 0 0 0 0
47169 1 0 0 0 0
50170 1 0 0 0 0
51171 1 0 0 0 0
53172 1 0 0 0 0
56173 1 6 0 0 0
57174 1 0 0 0 0
58175 1 6 0 0 0
59176 1 0 0 0 0
62177 1 6 0 0 0
63178 1 0 0 0 0
66179 1 1 0 0 0
67180 1 0 0 0 0
70181 1 1 0 0 0
71182 1 0 0 0 0
75183 1 0 0 0 0
77184 1 0 0 0 0
79185 1 0 0 0 0
84186 1 0 0 0 0
86187 1 0 0 0 0
87188 1 0 0 0 0
89189 1 0 0 0 0
91190 1 0 0 0 0
92191 1 0 0 0 0
94192 1 0 0 0 0
96193 1 0 0 0 0
100194 1 6 0 0 0
102195 1 1 0 0 0
103196 1 0 0 0 0
103197 1 0 0 0 0
104198 1 0 0 0 0
105199 1 6 0 0 0
106200 1 0 0 0 0
107201 1 1 0 0 0
108202 1 0 0 0 0
109203 1 1 0 0 0
110204 1 0 0 0 0
111205 1 0 0 0 0
113206 1 0 0 0 0
114207 1 0 0 0 0
116208 1 1 0 0 0
119209 1 0 0 0 0
120210 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017903
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C3OC4=C([H])C([H])=C(C([H])=C4[H])C([H])([H])[C@@]4([H])N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C5=C([H])C(OC6=C([H])C(=C(Cl)C(O[H])=C6[H])[C@]([H])(N([H])C4=O)C(=O)N([H])[C@]4([H])C(C([H])=C2OC2=C([H])C([H])=C(C([H])=C2Cl)[C@@]([H])(O[H])[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C4=O)C4=C([H])C(=C(O[H])C([H])=C4[H])C4=C(C([H])=C(O[H])C([H])=C4O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(N([H])C2=O)C(=O)O[H])=C3[H])=C(O[H])C([H])=C5[H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C83H88Cl2N8O29/c1-33(2)10-8-6-4-5-7-9-11-56(99)88-65-68(102)70(104)73(81(114)115)122-82(65)121-72-53-26-38-27-54(72)118-50-21-16-37(24-45(50)84)66(100)64-79(111)92-63(80(112)113)43-28-39(95)29-52(119-83-71(105)69(103)67(101)55(32-94)120-83)57(43)42-23-35(14-19-47(42)96)60(76(108)93-64)89-77(109)61(38)90-78(110)62-44-30-41(31-49(98)58(44)85)117-51-25-36(15-20-48(51)97)59(86-3)75(107)87-46(74(106)91-62)22-34-12-17-40(116-53)18-13-34/h12-21,23-31,33,46,55,59-71,73,82-83,86,94-98,100-105H,4-11,22,32H2,1-3H3,(H,87,107)(H,88,99)(H,89,109)(H,90,110)(H,91,106)(H,92,111)(H,93,108)(H,112,113)(H,114,115)/t46-,55-,59-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,73+,82-,83+/m1/s1
> <INCHI_KEY>
PZMMGNLKWHJGSE-PSDJNXLUSA-N
> <FORMULA>
C83H88Cl2N8O29
> <MOLECULAR_WEIGHT>
1732.54
> <EXACT_MASS>
1730.5034242
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
210
> <JCHEM_AVERAGE_POLARIZABILITY>
176.73790325652192
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanamido)oxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
> <ALOGPS_LOGP>
3.10
> <JCHEM_LOGP>
0.8086742010799663
> <ALOGPS_LOGS>
-4.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.151509003028119
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.358580636020998
> <JCHEM_PKA_STRONGEST_BASIC>
7.603514072833539
> <JCHEM_POLAR_SURFACE_AREA>
577.4700000000001
> <JCHEM_REFRACTIVITY>
421.1844
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanamido)oxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017903 (A-40926 B)
RDKit 3D
210222 0 0 0 0 0 0 0 0999 V2000
-0.1468 11.3082 -2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 10.9976 -1.5471 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 9.9468 -2.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2507 8.6694 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7513 8.3050 -3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 7.8675 -0.9313 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 8.1239 0.3083 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1523 8.4248 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 7.0436 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 6.2151 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 4.8421 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 4.2801 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 5.0557 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 6.4359 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 2.8617 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 1.9831 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 2.1080 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 1.1681 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 0.0002 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -0.1463 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 0.8049 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 0.5825 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 -0.4082 -0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1337 -1.1007 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0923 -0.4256 1.3541 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6998 0.2124 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5931 0.8318 3.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 0.1224 3.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0216 0.5054 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2932 -0.0727 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5689 0.9922 -0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8583 2.2034 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 -0.0664 -1.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5388 -1.2459 -1.4452 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8360 -1.3471 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5266 -0.4147 -2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4926 -2.7322 -1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3472 -2.8780 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0235 -4.1802 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1310 -4.4953 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6319 -5.8987 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8638 -6.2407 -2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0501 -5.4099 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3221 -5.7625 -2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4842 -4.9413 -1.7863 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2865 -3.4749 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7038 -5.2199 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -1.3552 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -2.5583 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 -2.9371 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -4.0408 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -4.7118 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -4.3323 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -3.2020 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -3.0355 -1.4510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -5.6577 1.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1434 -6.4544 2.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -4.8718 1.8547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3258 -3.5372 2.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9009 -2.3044 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 -1.5543 3.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 -1.5968 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4952 -0.1880 1.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 0.9424 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 1.8165 0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 1.4179 1.7930 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5394 2.7419 2.4746 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 3.9012 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 3.7831 3.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 5.3767 2.4825 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9008 5.8497 1.6478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 7.0436 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 7.3895 2.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 6.1162 2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 6.6742 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 7.4190 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5550 7.6013 2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 7.0562 4.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 7.2202 5.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 6.3215 3.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 5.6165 5.1648 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8881 8.1293 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 8.7814 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 9.1255 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 9.6942 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 9.9065 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 9.5737 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1329 9.0003 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4894 8.6589 -1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 -2.0964 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 -1.0456 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0508 -1.2138 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5122 -2.5336 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8962 -2.7412 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6175 -3.5924 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2239 -3.3942 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3248 -4.8994 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3014 -5.2579 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5750 -4.3643 -1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4672 -4.6389 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7597 -4.3206 -2.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1667 -3.0287 -2.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5447 -2.8402 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5557 -3.1143 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1503 -2.8215 -4.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6789 -1.5906 -4.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6912 -2.8980 -4.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6267 -2.9733 -5.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9600 -4.0603 -3.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0018 -5.0812 -4.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9650 -6.4474 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6562 -7.3268 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3189 -8.5305 0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6924 -6.9917 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0239 -5.8091 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0052 -5.4081 2.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6542 -5.7430 3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 -6.4788 4.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8938 -5.2276 4.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 -6.0385 2.3918 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -5.6134 2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 -5.9592 3.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 11.3367 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 10.5347 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 12.2995 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1036 10.8363 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 10.1687 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 6.8492 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 9.0247 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 9.0794 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 9.1020 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6900 6.3278 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 4.3894 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 4.7929 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1864 6.7963 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 2.9794 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 -0.8548 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -1.1590 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7920 -1.2743 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 0.9099 3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1436 1.3994 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 -0.6116 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4324 1.2218 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 2.9458 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 0.3494 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 -2.1623 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1310 -2.8354 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7358 -3.5251 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7335 -2.6518 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1296 -2.0555 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3564 -4.3255 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1957 -4.9691 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8137 -4.4220 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9565 -3.7940 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8548 -5.9818 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8373 -6.6293 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1215 -7.3093 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7221 -6.0045 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8492 -4.3386 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2240 -5.6016 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2113 -5.5508 -3.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5962 -6.8337 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4088 -5.2491 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2609 -2.9845 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5358 -3.0612 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0592 -3.1864 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9188 -4.7349 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7004 -6.3222 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6661 -4.7952 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 -2.5300 3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -4.1864 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 -4.6954 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -6.3908 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -6.8862 3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -4.8209 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -3.5104 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -1.7079 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -0.0732 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 0.7299 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 2.6250 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 5.7070 3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 4.9360 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 6.4109 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4598 8.1825 3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 7.7753 5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 9.0577 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 10.3713 -3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 9.7548 -3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8825 8.2337 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 0.0191 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7594 -0.4027 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5333 -1.9642 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 -4.2844 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4840 -5.7764 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5023 -2.3060 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8695 -1.7632 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3353 -3.4240 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6979 -4.1050 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7681 -3.6110 -4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6901 -1.6664 -4.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2369 -1.9003 -4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3998 -3.5113 -6.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8810 -3.7481 -3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9831 -5.2077 -5.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7202 -6.7252 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1712 -8.5368 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4358 -7.6487 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 -4.3030 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3987 -5.3340 5.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -7.0732 2.0753 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 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
12 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 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 2 0
26 28 1 0
25 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
20 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
52 56 1 0
56 57 1 0
56 58 1 0
58 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 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
70 74 1 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
78 80 1 0
80 81 1 0
76 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
87 88 1 0
88 89 1 0
62 90 1 0
90 91 1 0
91 92 2 0
92 93 1 0
93 94 1 0
93 95 2 0
95 96 1 0
95 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
102105 1 0
105106 1 0
105107 1 0
107108 1 0
107109 1 0
109110 1 0
98111 2 0
111112 1 0
112113 1 0
112114 2 0
114115 1 0
115116 1 0
116117 1 0
117118 2 0
117119 1 0
116120 1 0
120121 1 0
121122 2 0
85 3 1 0
96 90 2 0
115 97 2 0
72 7 1 0
80 74 2 0
88 83 2 0
109100 1 0
14 9 1 0
21 16 2 0
33 23 1 0
54 49 1 0
121 58 1 0
66 18 1 0
1123 1 0
1124 1 0
1125 1 0
2126 1 0
3127 1 6
6128 1 0
7129 1 1
8130 1 0
8131 1 0
10132 1 0
11133 1 0
13134 1 0
14135 1 0
17136 1 0
19137 1 0
23138 1 6
25139 1 1
28140 1 0
29141 1 1
30142 1 0
31143 1 6
32144 1 0
33145 1 6
34146 1 0
37147 1 0
37148 1 0
38149 1 0
38150 1 0
39151 1 0
39152 1 0
40153 1 0
40154 1 0
41155 1 0
41156 1 0
42157 1 0
42158 1 0
43159 1 0
43160 1 0
44161 1 0
44162 1 0
45163 1 6
46164 1 0
46165 1 0
46166 1 0
47167 1 0
47168 1 0
47169 1 0
50170 1 0
51171 1 0
53172 1 0
56173 1 6
57174 1 0
58175 1 6
59176 1 0
62177 1 6
63178 1 0
66179 1 1
67180 1 0
70181 1 1
71182 1 0
75183 1 0
77184 1 0
79185 1 0
84186 1 0
86187 1 0
87188 1 0
89189 1 0
91190 1 0
92191 1 0
94192 1 0
96193 1 0
100194 1 6
102195 1 1
103196 1 0
103197 1 0
104198 1 0
105199 1 6
106200 1 0
107201 1 1
108202 1 0
109203 1 1
110204 1 0
111205 1 0
113206 1 0
114207 1 0
116208 1 1
119209 1 0
120210 1 0
M END
PDB for NP0017903 (A-40926 B)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 -0.147 11.308 -2.279 0.00 0.00 C+0 HETATM 2 N UNK 0 -1.347 10.998 -1.547 0.00 0.00 N+0 HETATM 3 C UNK 0 -2.067 9.947 -2.101 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.251 8.669 -2.065 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.751 8.305 -3.190 0.00 0.00 O+0 HETATM 6 N UNK 0 -1.006 7.867 -0.931 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.382 8.124 0.308 0.00 0.00 C+0 HETATM 8 C UNK 0 1.152 8.425 -0.104 0.00 0.00 C+0 HETATM 9 C UNK 0 1.761 7.044 -0.315 0.00 0.00 C+0 HETATM 10 C UNK 0 1.316 6.215 -1.335 0.00 0.00 C+0 HETATM 11 C UNK 0 1.702 4.842 -1.416 0.00 0.00 C+0 HETATM 12 C UNK 0 2.521 4.280 -0.499 0.00 0.00 C+0 HETATM 13 C UNK 0 2.991 5.056 0.490 0.00 0.00 C+0 HETATM 14 C UNK 0 2.615 6.436 0.589 0.00 0.00 C+0 HETATM 15 O UNK 0 2.800 2.862 -0.621 0.00 0.00 O+0 HETATM 16 C UNK 0 1.916 1.983 0.095 0.00 0.00 C+0 HETATM 17 C UNK 0 0.602 2.108 0.475 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.136 1.168 1.218 0.00 0.00 C+0 HETATM 19 C UNK 0 0.523 0.000 1.567 0.00 0.00 C+0 HETATM 20 C UNK 0 1.816 -0.146 1.178 0.00 0.00 C+0 HETATM 21 C UNK 0 2.527 0.805 0.476 0.00 0.00 C+0 HETATM 22 O UNK 0 3.869 0.583 0.168 0.00 0.00 O+0 HETATM 23 C UNK 0 4.552 -0.408 -0.435 0.00 0.00 C+0 HETATM 24 O UNK 0 5.134 -1.101 0.715 0.00 0.00 O+0 HETATM 25 C UNK 0 6.092 -0.426 1.354 0.00 0.00 C+0 HETATM 26 C UNK 0 5.700 0.212 2.669 0.00 0.00 C+0 HETATM 27 O UNK 0 6.593 0.832 3.285 0.00 0.00 O+0 HETATM 28 O UNK 0 4.450 0.122 3.152 0.00 0.00 O+0 HETATM 29 C UNK 0 7.022 0.505 0.688 0.00 0.00 C+0 HETATM 30 O UNK 0 8.293 -0.073 0.583 0.00 0.00 O+0 HETATM 31 C UNK 0 6.569 0.992 -0.615 0.00 0.00 C+0 HETATM 32 O UNK 0 5.858 2.203 -0.541 0.00 0.00 O+0 HETATM 33 C UNK 0 5.717 -0.066 -1.310 0.00 0.00 C+0 HETATM 34 N UNK 0 6.539 -1.246 -1.445 0.00 0.00 N+0 HETATM 35 C UNK 0 7.836 -1.347 -1.947 0.00 0.00 C+0 HETATM 36 O UNK 0 8.527 -0.415 -2.370 0.00 0.00 O+0 HETATM 37 C UNK 0 8.493 -2.732 -1.966 0.00 0.00 C+0 HETATM 38 C UNK 0 9.347 -2.878 -0.735 0.00 0.00 C+0 HETATM 39 C UNK 0 10.024 -4.180 -0.573 0.00 0.00 C+0 HETATM 40 C UNK 0 11.131 -4.495 -1.528 0.00 0.00 C+0 HETATM 41 C UNK 0 11.632 -5.899 -1.272 0.00 0.00 C+0 HETATM 42 C UNK 0 12.864 -6.241 -2.051 0.00 0.00 C+0 HETATM 43 C UNK 0 14.050 -5.410 -1.607 0.00 0.00 C+0 HETATM 44 C UNK 0 15.322 -5.763 -2.319 0.00 0.00 C+0 HETATM 45 C UNK 0 16.484 -4.941 -1.786 0.00 0.00 C+0 HETATM 46 C UNK 0 16.287 -3.475 -1.950 0.00 0.00 C+0 HETATM 47 C UNK 0 16.704 -5.220 -0.310 0.00 0.00 C+0 HETATM 48 O UNK 0 2.665 -1.355 1.403 0.00 0.00 O+0 HETATM 49 C UNK 0 1.840 -2.558 1.390 0.00 0.00 C+0 HETATM 50 C UNK 0 1.467 -2.937 2.645 0.00 0.00 C+0 HETATM 51 C UNK 0 0.590 -4.041 2.860 0.00 0.00 C+0 HETATM 52 C UNK 0 0.126 -4.712 1.757 0.00 0.00 C+0 HETATM 53 C UNK 0 0.529 -4.332 0.515 0.00 0.00 C+0 HETATM 54 C UNK 0 1.433 -3.202 0.317 0.00 0.00 C+0 HETATM 55 Cl UNK 0 1.855 -3.035 -1.451 0.00 0.00 Cl+0 HETATM 56 C UNK 0 -1.066 -5.658 1.854 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.143 -6.454 2.970 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.394 -4.872 1.855 0.00 0.00 C+0 HETATM 59 N UNK 0 -2.326 -3.537 2.321 0.00 0.00 N+0 HETATM 60 C UNK 0 -2.901 -2.304 2.037 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.093 -1.554 3.102 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.371 -1.597 0.821 0.00 0.00 C+0 HETATM 63 N UNK 0 -3.495 -0.188 1.252 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.719 0.942 1.129 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.115 1.817 0.224 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.520 1.418 1.793 0.00 0.00 C+0 HETATM 67 N UNK 0 -1.539 2.742 2.475 0.00 0.00 N+0 HETATM 68 C UNK 0 -2.183 3.901 2.623 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.466 3.783 3.052 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.966 5.377 2.482 0.00 0.00 C+0 HETATM 71 N UNK 0 -0.901 5.850 1.648 0.00 0.00 N+0 HETATM 72 C UNK 0 -0.310 7.044 1.311 0.00 0.00 C+0 HETATM 73 O UNK 0 0.695 7.389 2.159 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.291 6.116 2.435 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.961 6.674 1.368 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.084 7.419 1.655 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.555 7.601 2.941 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.925 7.056 4.023 0.00 0.00 C+0 HETATM 79 O UNK 0 -5.375 7.220 5.316 0.00 0.00 O+0 HETATM 80 C UNK 0 -3.796 6.322 3.743 0.00 0.00 C+0 HETATM 81 Cl UNK 0 -3.003 5.617 5.165 0.00 0.00 Cl+0 HETATM 82 O UNK 0 -5.888 8.129 0.693 0.00 0.00 O+0 HETATM 83 C UNK 0 -5.253 8.781 -0.430 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.923 9.126 -0.493 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.489 9.694 -1.681 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.402 9.906 -2.722 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.738 9.574 -2.655 0.00 0.00 C+0 HETATM 88 C UNK 0 -6.133 9.000 -1.470 0.00 0.00 C+0 HETATM 89 O UNK 0 -7.489 8.659 -1.405 0.00 0.00 O+0 HETATM 90 C UNK 0 -4.782 -2.096 0.424 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.689 -1.046 0.365 0.00 0.00 C+0 HETATM 92 C UNK 0 -7.051 -1.214 0.274 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.512 -2.534 0.241 0.00 0.00 C+0 HETATM 94 O UNK 0 -8.896 -2.741 0.162 0.00 0.00 O+0 HETATM 95 C UNK 0 -6.617 -3.592 0.291 0.00 0.00 C+0 HETATM 96 C UNK 0 -5.224 -3.394 0.374 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.325 -4.899 0.436 0.00 0.00 C+0 HETATM 98 C UNK 0 -8.301 -5.258 -0.475 0.00 0.00 C+0 HETATM 99 O UNK 0 -8.575 -4.364 -1.495 0.00 0.00 O+0 HETATM 100 C UNK 0 -9.467 -4.639 -2.560 0.00 0.00 C+0 HETATM 101 O UNK 0 -10.760 -4.321 -2.298 0.00 0.00 O+0 HETATM 102 C UNK 0 -11.167 -3.029 -2.492 0.00 0.00 C+0 HETATM 103 C UNK 0 -12.545 -2.840 -1.927 0.00 0.00 C+0 HETATM 104 O UNK 0 -12.556 -3.114 -0.541 0.00 0.00 O+0 HETATM 105 C UNK 0 -11.150 -2.821 -4.013 0.00 0.00 C+0 HETATM 106 O UNK 0 -11.679 -1.591 -4.311 0.00 0.00 O+0 HETATM 107 C UNK 0 -9.691 -2.898 -4.402 0.00 0.00 C+0 HETATM 108 O UNK 0 -9.627 -2.973 -5.789 0.00 0.00 O+0 HETATM 109 C UNK 0 -8.960 -4.060 -3.818 0.00 0.00 C+0 HETATM 110 O UNK 0 -9.002 -5.081 -4.811 0.00 0.00 O+0 HETATM 111 C UNK 0 -8.965 -6.447 -0.370 0.00 0.00 C+0 HETATM 112 C UNK 0 -8.656 -7.327 0.678 0.00 0.00 C+0 HETATM 113 O UNK 0 -9.319 -8.531 0.796 0.00 0.00 O+0 HETATM 114 C UNK 0 -7.692 -6.992 1.593 0.00 0.00 C+0 HETATM 115 C UNK 0 -7.024 -5.809 1.502 0.00 0.00 C+0 HETATM 116 C UNK 0 -6.005 -5.408 2.555 0.00 0.00 C+0 HETATM 117 C UNK 0 -6.654 -5.743 3.855 0.00 0.00 C+0 HETATM 118 O UNK 0 -6.072 -6.479 4.653 0.00 0.00 O+0 HETATM 119 O UNK 0 -7.894 -5.228 4.141 0.00 0.00 O+0 HETATM 120 N UNK 0 -4.720 -6.038 2.392 0.00 0.00 N+0 HETATM 121 C UNK 0 -3.422 -5.613 2.595 0.00 0.00 C+0 HETATM 122 O UNK 0 -2.941 -5.959 3.777 0.00 0.00 O+0 HETATM 123 H UNK 0 0.778 11.337 -1.682 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.050 10.535 -3.083 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.327 12.300 -2.794 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.104 10.836 -0.559 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.079 10.169 -3.235 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.352 6.849 -1.047 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.651 9.025 0.851 0.00 0.00 H+0 HETATM 130 H UNK 0 1.548 9.079 0.656 0.00 0.00 H+0 HETATM 131 H UNK 0 1.133 9.102 -0.948 0.00 0.00 H+0 HETATM 132 H UNK 0 0.690 6.328 -2.246 0.00 0.00 H+0 HETATM 133 H UNK 0 1.242 4.389 -2.343 0.00 0.00 H+0 HETATM 134 H UNK 0 3.713 4.793 1.322 0.00 0.00 H+0 HETATM 135 H UNK 0 3.186 6.796 1.475 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.004 2.979 -0.004 0.00 0.00 H+0 HETATM 137 H UNK 0 0.051 -0.855 2.205 0.00 0.00 H+0 HETATM 138 H UNK 0 3.942 -1.159 -0.895 0.00 0.00 H+0 HETATM 139 H UNK 0 6.792 -1.274 1.765 0.00 0.00 H+0 HETATM 140 H UNK 0 3.825 0.910 3.172 0.00 0.00 H+0 HETATM 141 H UNK 0 7.144 1.399 1.427 0.00 0.00 H+0 HETATM 142 H UNK 0 8.406 -0.612 1.403 0.00 0.00 H+0 HETATM 143 H UNK 0 7.432 1.222 -1.273 0.00 0.00 H+0 HETATM 144 H UNK 0 6.494 2.946 -0.431 0.00 0.00 H+0 HETATM 145 H UNK 0 5.489 0.349 -2.269 0.00 0.00 H+0 HETATM 146 H UNK 0 6.080 -2.162 -1.108 0.00 0.00 H+0 HETATM 147 H UNK 0 9.131 -2.835 -2.862 0.00 0.00 H+0 HETATM 148 H UNK 0 7.736 -3.525 -1.981 0.00 0.00 H+0 HETATM 149 H UNK 0 8.733 -2.652 0.189 0.00 0.00 H+0 HETATM 150 H UNK 0 10.130 -2.055 -0.717 0.00 0.00 H+0 HETATM 151 H UNK 0 10.356 -4.325 0.497 0.00 0.00 H+0 HETATM 152 H UNK 0 9.196 -4.969 -0.658 0.00 0.00 H+0 HETATM 153 H UNK 0 10.814 -4.422 -2.577 0.00 0.00 H+0 HETATM 154 H UNK 0 11.957 -3.794 -1.377 0.00 0.00 H+0 HETATM 155 H UNK 0 11.855 -5.982 -0.183 0.00 0.00 H+0 HETATM 156 H UNK 0 10.837 -6.629 -1.568 0.00 0.00 H+0 HETATM 157 H UNK 0 13.121 -7.309 -2.004 0.00 0.00 H+0 HETATM 158 H UNK 0 12.722 -6.005 -3.141 0.00 0.00 H+0 HETATM 159 H UNK 0 13.849 -4.339 -1.701 0.00 0.00 H+0 HETATM 160 H UNK 0 14.224 -5.602 -0.500 0.00 0.00 H+0 HETATM 161 H UNK 0 15.211 -5.551 -3.392 0.00 0.00 H+0 HETATM 162 H UNK 0 15.596 -6.834 -2.184 0.00 0.00 H+0 HETATM 163 H UNK 0 17.409 -5.249 -2.311 0.00 0.00 H+0 HETATM 164 H UNK 0 17.261 -2.985 -1.701 0.00 0.00 H+0 HETATM 165 H UNK 0 15.536 -3.061 -1.235 0.00 0.00 H+0 HETATM 166 H UNK 0 16.059 -3.186 -2.996 0.00 0.00 H+0 HETATM 167 H UNK 0 15.919 -4.735 0.308 0.00 0.00 H+0 HETATM 168 H UNK 0 16.700 -6.322 -0.136 0.00 0.00 H+0 HETATM 169 H UNK 0 17.666 -4.795 0.038 0.00 0.00 H+0 HETATM 170 H UNK 0 1.767 -2.530 3.646 0.00 0.00 H+0 HETATM 171 H UNK 0 0.450 -4.186 3.965 0.00 0.00 H+0 HETATM 172 H UNK 0 0.349 -4.695 -0.530 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.149 -6.391 1.036 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.301 -6.886 3.232 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.633 -4.821 0.785 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.617 -3.510 3.158 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.722 -1.708 -0.038 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.460 -0.073 1.790 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.643 0.730 2.757 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.600 2.625 3.134 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.561 5.707 3.550 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.463 4.936 1.170 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.632 6.411 0.305 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.460 8.182 3.176 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.212 7.775 5.448 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.202 9.058 0.388 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.118 10.371 -3.677 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.415 9.755 -3.469 0.00 0.00 H+0 HETATM 189 H UNK 0 -7.883 8.234 -0.566 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.398 0.019 0.328 0.00 0.00 H+0 HETATM 191 H UNK 0 -7.759 -0.403 0.233 0.00 0.00 H+0 HETATM 192 H UNK 0 -9.533 -1.964 0.139 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.520 -4.284 0.257 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.484 -5.776 -2.672 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.502 -2.306 -2.001 0.00 0.00 H+0 HETATM 196 H UNK 0 -12.870 -1.763 -1.996 0.00 0.00 H+0 HETATM 197 H UNK 0 -13.335 -3.424 -2.417 0.00 0.00 H+0 HETATM 198 H UNK 0 -12.698 -4.105 -0.395 0.00 0.00 H+0 HETATM 199 H UNK 0 -11.768 -3.611 -4.447 0.00 0.00 H+0 HETATM 200 H UNK 0 -12.690 -1.666 -4.303 0.00 0.00 H+0 HETATM 201 H UNK 0 -9.237 -1.900 -4.123 0.00 0.00 H+0 HETATM 202 H UNK 0 -10.400 -3.511 -6.117 0.00 0.00 H+0 HETATM 203 H UNK 0 -7.881 -3.748 -3.768 0.00 0.00 H+0 HETATM 204 H UNK 0 -9.983 -5.208 -5.000 0.00 0.00 H+0 HETATM 205 H UNK 0 -9.720 -6.725 -1.052 0.00 0.00 H+0 HETATM 206 H UNK 0 -10.171 -8.537 1.351 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.436 -7.649 2.406 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.973 -4.303 2.436 0.00 0.00 H+0 HETATM 209 H UNK 0 -8.399 -5.334 5.007 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.826 -7.073 2.075 0.00 0.00 H+0 CONECT 1 2 123 124 125 CONECT 2 1 3 126 CONECT 3 2 4 85 127 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 128 CONECT 7 6 8 72 129 CONECT 8 7 9 130 131 CONECT 9 8 10 14 CONECT 10 9 11 132 CONECT 11 10 12 133 CONECT 12 11 13 15 CONECT 13 12 14 134 CONECT 14 13 9 135 CONECT 15 12 16 CONECT 16 15 17 21 CONECT 17 16 18 136 CONECT 18 17 19 66 CONECT 19 18 20 137 CONECT 20 19 21 48 CONECT 21 20 22 16 CONECT 22 21 23 CONECT 23 22 24 33 138 CONECT 24 23 25 CONECT 25 24 26 29 139 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 140 CONECT 29 25 30 31 141 CONECT 30 29 142 CONECT 31 29 32 33 143 CONECT 32 31 144 CONECT 33 31 34 23 145 CONECT 34 33 35 146 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 147 148 CONECT 38 37 39 149 150 CONECT 39 38 40 151 152 CONECT 40 39 41 153 154 CONECT 41 40 42 155 156 CONECT 42 41 43 157 158 CONECT 43 42 44 159 160 CONECT 44 43 45 161 162 CONECT 45 44 46 47 163 CONECT 46 45 164 165 166 CONECT 47 45 167 168 169 CONECT 48 20 49 CONECT 49 48 50 54 CONECT 50 49 51 170 CONECT 51 50 52 171 CONECT 52 51 53 56 CONECT 53 52 54 172 CONECT 54 53 55 49 CONECT 55 54 CONECT 56 52 57 58 173 CONECT 57 56 174 CONECT 58 56 59 121 175 CONECT 59 58 60 176 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 90 177 CONECT 63 62 64 178 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 18 179 CONECT 67 66 68 180 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 181 CONECT 71 70 72 182 CONECT 72 71 73 7 CONECT 73 72 CONECT 74 70 75 80 CONECT 75 74 76 183 CONECT 76 75 77 82 CONECT 77 76 78 184 CONECT 78 77 79 80 CONECT 79 78 185 CONECT 80 78 81 74 CONECT 81 80 CONECT 82 76 83 CONECT 83 82 84 88 CONECT 84 83 85 186 CONECT 85 84 86 3 CONECT 86 85 87 187 CONECT 87 86 88 188 CONECT 88 87 89 83 CONECT 89 88 189 CONECT 90 62 91 96 CONECT 91 90 92 190 CONECT 92 91 93 191 CONECT 93 92 94 95 CONECT 94 93 192 CONECT 95 93 96 97 CONECT 96 95 90 193 CONECT 97 95 98 115 CONECT 98 97 99 111 CONECT 99 98 100 CONECT 100 99 101 109 194 CONECT 101 100 102 CONECT 102 101 103 105 195 CONECT 103 102 104 196 197 CONECT 104 103 198 CONECT 105 102 106 107 199 CONECT 106 105 200 CONECT 107 105 108 109 201 CONECT 108 107 202 CONECT 109 107 110 100 203 CONECT 110 109 204 CONECT 111 98 112 205 CONECT 112 111 113 114 CONECT 113 112 206 CONECT 114 112 115 207 CONECT 115 114 116 97 CONECT 116 115 117 120 208 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 209 CONECT 120 116 121 210 CONECT 121 120 122 58 CONECT 122 121 CONECT 123 1 CONECT 124 1 CONECT 125 1 CONECT 126 2 CONECT 127 3 CONECT 128 6 CONECT 129 7 CONECT 130 8 CONECT 131 8 CONECT 132 10 CONECT 133 11 CONECT 134 13 CONECT 135 14 CONECT 136 17 CONECT 137 19 CONECT 138 23 CONECT 139 25 CONECT 140 28 CONECT 141 29 CONECT 142 30 CONECT 143 31 CONECT 144 32 CONECT 145 33 CONECT 146 34 CONECT 147 37 CONECT 148 37 CONECT 149 38 CONECT 150 38 CONECT 151 39 CONECT 152 39 CONECT 153 40 CONECT 154 40 CONECT 155 41 CONECT 156 41 CONECT 157 42 CONECT 158 42 CONECT 159 43 CONECT 160 43 CONECT 161 44 CONECT 162 44 CONECT 163 45 CONECT 164 46 CONECT 165 46 CONECT 166 46 CONECT 167 47 CONECT 168 47 CONECT 169 47 CONECT 170 50 CONECT 171 51 CONECT 172 53 CONECT 173 56 CONECT 174 57 CONECT 175 58 CONECT 176 59 CONECT 177 62 CONECT 178 63 CONECT 179 66 CONECT 180 67 CONECT 181 70 CONECT 182 71 CONECT 183 75 CONECT 184 77 CONECT 185 79 CONECT 186 84 CONECT 187 86 CONECT 188 87 CONECT 189 89 CONECT 190 91 CONECT 191 92 CONECT 192 94 CONECT 193 96 CONECT 194 100 CONECT 195 102 CONECT 196 103 CONECT 197 103 CONECT 198 104 CONECT 199 105 CONECT 200 106 CONECT 201 107 CONECT 202 108 CONECT 203 109 CONECT 204 110 CONECT 205 111 CONECT 206 113 CONECT 207 114 CONECT 208 116 CONECT 209 119 CONECT 210 120 MASTER 0 0 0 0 0 0 0 0 210 0 444 0 END SMILES for NP0017903 (A-40926 B)[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C3OC4=C([H])C([H])=C(C([H])=C4[H])C([H])([H])[C@@]4([H])N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C5=C([H])C(OC6=C([H])C(=C(Cl)C(O[H])=C6[H])[C@]([H])(N([H])C4=O)C(=O)N([H])[C@]4([H])C(C([H])=C2OC2=C([H])C([H])=C(C([H])=C2Cl)[C@@]([H])(O[H])[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C4=O)C4=C([H])C(=C(O[H])C([H])=C4[H])C4=C(C([H])=C(O[H])C([H])=C4O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(N([H])C2=O)C(=O)O[H])=C3[H])=C(O[H])C([H])=C5[H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0017903 (A-40926 B)InChI=1S/C83H88Cl2N8O29/c1-33(2)10-8-6-4-5-7-9-11-56(99)88-65-68(102)70(104)73(81(114)115)122-82(65)121-72-53-26-38-27-54(72)118-50-21-16-37(24-45(50)84)66(100)64-79(111)92-63(80(112)113)43-28-39(95)29-52(119-83-71(105)69(103)67(101)55(32-94)120-83)57(43)42-23-35(14-19-47(42)96)60(76(108)93-64)89-77(109)61(38)90-78(110)62-44-30-41(31-49(98)58(44)85)117-51-25-36(15-20-48(51)97)59(86-3)75(107)87-46(74(106)91-62)22-34-12-17-40(116-53)18-13-34/h12-21,23-31,33,46,55,59-71,73,82-83,86,94-98,100-105H,4-11,22,32H2,1-3H3,(H,87,107)(H,88,99)(H,89,109)(H,90,110)(H,91,106)(H,92,111)(H,93,108)(H,112,113)(H,114,115)/t46-,55-,59-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,73+,82-,83+/m1/s1 3D Structure for NP0017903 (A-40926 B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C83H88Cl2N8O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1732.5400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1730.50342 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,19R,22R,34S,37R,40R,52S)-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanamido)oxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,19R,22R,34S,37R,40R,52S)-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanamido)oxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@@H]1C2=CC(OC3=CC(O)=C(Cl)C(=C3)[C@@H]3NC(=O)[C@@H](CC4=CC=C(OC5=CC6=CC(OC7=C(Cl)C=C(C=C7)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)C3=CC(=C(O)C=C3)C3=C(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C=C(O)C=C3[C@H](NC7=O)C(O)=O)=C5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)C=C4)NC1=O)=C(O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H88Cl2N8O29/c1-33(2)10-8-6-4-5-7-9-11-56(99)88-65-68(102)70(104)73(81(114)115)122-82(65)121-72-53-26-38-27-54(72)118-50-21-16-37(24-45(50)84)66(100)64-79(111)92-63(80(112)113)43-28-39(95)29-52(119-83-71(105)69(103)67(101)55(32-94)120-83)57(43)42-23-35(14-19-47(42)96)60(76(108)93-64)89-77(109)61(38)90-78(110)62-44-30-41(31-49(98)58(44)85)117-51-25-36(15-20-48(51)97)59(86-3)75(107)87-46(74(106)91-62)22-34-12-17-40(116-53)18-13-34/h12-21,23-31,33,46,55,59-71,73,82-83,86,94-98,100-105H,4-11,22,32H2,1-3H3,(H,87,107)(H,88,99)(H,89,109)(H,90,110)(H,91,106)(H,92,111)(H,93,108)(H,112,113)(H,114,115)/t46-,55-,59-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,73+,82-,83+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PZMMGNLKWHJGSE-PSDJNXLUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020376 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17294811 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 17748695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
