Showing NP-Card for Koshikamide B (NP0082030)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:04:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:04:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082030 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Koshikamide B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-N-[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-2,5,8,11,14,20,30,33,34a-nonahydroxy-31-{2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]ethyl}-12,18-bis[(C-hydroxycarbonimidoyl)methyl]-9,16,22,26,28,34-hexamethyl-17,24,27-trioxo-3H,3aH,6H,9H,12H,15H,16H,17H,18H,21H,22H,24H,25H,26H,27H,28H,31H,34H,34aH-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]-2-{[(2S)-1-hydroxy-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(1-hydroxy-2-methoxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-3-(C-hydroxycarbonimidoyl)-N-methylpropanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-4-methylpentylidene]amino}butanediimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Koshikamide B is found in Theonella sp. Based on a literature review very few articles have been published on (2S)-N-[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-2,5,8,11,14,20,30,33,34a-nonahydroxy-31-{2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]ethyl}-12,18-bis[(C-hydroxycarbonimidoyl)methyl]-9,16,22,26,28,34-hexamethyl-17,24,27-trioxo-3H,3aH,6H,9H,12H,15H,16H,17H,18H,21H,22H,24H,25H,26H,27H,28H,31H,34H,34aH-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]-2-{[(2S)-1-hydroxy-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(1-hydroxy-2-methoxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-3-(C-hydroxycarbonimidoyl)-N-methylpropanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-4-methylpentylidene]amino}butanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0082030 (Koshikamide B)
Mrv1652304292205042D
145147 0 0 1 0 999 V2000
2.4315 -10.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 -11.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 -10.5705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9868 -10.1108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4010 -9.5298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0641 -8.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -8.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 -8.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 -7.2860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5935 -6.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 -5.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 -5.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -4.8730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2517 -4.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -2.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -3.0571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2032 -2.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9993 -2.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6415 -2.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4283 -2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 -1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -3.1498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7923 -3.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3201 -4.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0015 -3.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7184 -5.0290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9728 -5.8138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0740 -6.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0185 -7.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8326 -7.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8082 -8.2535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4507 -8.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -9.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5717 -10.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3508 -10.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6481 -10.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -10.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -11.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -11.0806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2384 -11.0643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 -11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -12.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -11.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9311 -13.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6746 -13.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3560 -12.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 -14.2635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8478 -10.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1569 -9.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5823 -8.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7224 -9.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2164 -8.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9905 -8.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7782 -5.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4755 -4.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1379 -5.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0433 -6.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8950 -4.8651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9896 -4.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7467 -3.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4091 -4.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8413 -2.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5574 -5.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3145 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8728 -4.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9769 -5.5208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7340 -5.1929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3964 -5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3018 -6.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1535 -5.3569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8160 -5.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7213 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5730 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6677 -4.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2355 -6.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1408 -6.8321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8033 -7.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7086 -8.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3838 -7.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9925 -5.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0872 -4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6550 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5603 -6.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4120 -5.8486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5067 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8442 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0391 -4.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9389 -3.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0745 -6.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8316 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9262 -5.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4940 -6.5042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2511 -6.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.3457 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9135 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8189 -7.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6706 -6.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3330 -6.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0901 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1847 -5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9418 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6042 -5.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5096 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7525 -6.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7652 -5.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1028 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2976 -4.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1974 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5350 -3.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6296 -2.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3994 -7.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0618 -7.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6423 -7.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9798 -7.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2481 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0052 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5857 -4.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8286 -4.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8823 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1252 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0306 -7.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4628 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6136 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4368 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8964 -1.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 -3.2609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8136 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 -2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4228 -1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 -0.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2475 -1.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 -7.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8864 -6.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -6.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 -8.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 -9.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2002 -10.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 -11.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -10.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -11.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 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 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
1 43 1 0 0 0 0
42 44 1 1 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
38 51 1 1 0 0 0
35 52 1 0 0 0 0
34 53 1 6 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
30 57 1 1 0 0 0
29 58 1 1 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
61 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 1 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 6 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 1 0 0 0
78 83 1 1 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
87 92 1 6 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 1 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
102107 1 0 0 0 0
100108 1 6 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
95114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
92117 1 0 0 0 0
73118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
70121 1 0 0 0 0
69122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
25126 1 6 0 0 0
126127 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
22130 1 0 0 0 0
17131 1 6 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
13135 1 6 0 0 0
9136 1 1 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
136139 1 6 0 0 0
5140 1 6 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
141143 1 0 0 0 0
4143 1 0 0 0 0
4144 1 1 0 0 0
3145 1 1 0 0 0
M END
3D MOL for NP0082030 (Koshikamide B)
RDKit 3D
295297 0 0 0 0 0 0 0 0999 V2000
4.5622 1.7435 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 1.0447 -2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 0.7650 -2.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2994 -0.1979 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 0.0849 -3.2552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5055 -0.3473 -3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 -0.8616 -4.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -0.2260 -2.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9206 -0.9576 -1.1707 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0323 -1.8835 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 -0.1828 -0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1549 -1.2081 0.8233 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 -1.2795 2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 -0.4601 2.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6297 -2.2917 3.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1616 -2.1660 2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7563 -2.3063 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3124 -1.1643 1.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 -3.4079 1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 -2.1347 4.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 -3.1591 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 -4.2968 4.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 -3.0080 6.6578 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1327 -4.2869 7.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 -5.1144 7.8872 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4500 -6.4078 8.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 -4.6309 9.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8785 -1.8474 7.2654 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 -1.7017 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 -0.7686 7.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 -1.0355 7.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 0.5845 7.9742 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2280 1.3646 7.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7235 2.6519 7.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 1.6710 5.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 1.4098 8.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 1.9998 9.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 1.6299 7.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 0.9215 6.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 2.4812 7.7512 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1675 1.5939 8.3543 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9061 1.0037 9.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 2.0460 8.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 0.8519 8.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 3.8112 8.1366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 4.3182 9.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 4.8969 7.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 6.0386 7.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 4.8822 5.9324 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4560 5.3190 6.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 6.6474 6.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0720 7.7246 5.9542 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2752 6.9134 7.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 5.7897 4.9376 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 7.1342 5.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 5.4499 3.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 6.4660 2.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 4.2821 2.7939 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2189 4.4863 1.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0436 5.6247 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7898 4.8512 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 2.9879 3.1979 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7158 2.9542 3.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 1.7873 3.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 0.7773 3.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2890 1.5020 3.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2481 2.0830 4.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6201 1.7264 3.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3889 2.5338 2.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6699 2.1800 2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2007 0.9917 2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4421 0.1754 3.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1644 0.5456 4.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 0.0477 3.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1959 -0.7438 2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7306 -0.3335 1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 -2.2183 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6830 -2.5644 3.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 -3.9374 3.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 0.7327 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 1.1613 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0893 1.1588 -1.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 2.0983 -2.5921 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6279 1.5935 -4.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 2.6057 -4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 2.3117 -6.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 3.6443 -4.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 3.4333 -2.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 4.4340 -2.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5687 3.7102 -2.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2942 4.4916 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 3.3410 -3.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2383 2.1480 -3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7627 2.1128 -2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5032 1.1140 -4.5207 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9283 1.2208 -5.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5976 2.5388 -6.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2367 2.6507 -7.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8957 3.8599 -7.8132 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2048 1.7194 -8.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8516 0.9437 -6.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1895 2.0032 -7.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4957 -0.3124 -7.4184 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2661 -1.2405 -8.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6178 -1.3313 -9.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 -2.6267 -7.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0492 -3.2916 -8.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -3.3419 -6.5531 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7697 -3.8278 -6.0378 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9866 -4.1302 -4.5349 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2333 -2.8745 -3.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 -4.8971 -4.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 -5.1657 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 -2.9891 -6.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4809 -2.0544 -5.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 -3.1554 -7.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -4.4272 -7.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6968 -4.8333 -8.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 -3.9413 -9.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 -3.6204 -10.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 -3.5886 -9.1302 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5699 -4.3843 -7.9376 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3664 -5.7030 -8.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 -3.9916 -7.0534 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1622 -3.9065 -5.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2551 -2.7663 -7.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -1.7169 -7.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 -2.6422 -7.8978 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -2.9793 -7.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1888 -4.4255 -7.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 -4.9710 -8.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 -4.2486 -9.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 -6.3087 -8.8603 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 -7.2108 -7.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 -8.5393 -8.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -6.8603 -6.6481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 -2.4885 -5.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -3.3748 -4.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 -1.1356 -5.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5914 -0.0044 -6.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7450 1.0104 -6.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3986 0.6776 -5.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 1.0587 -6.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 0.9887 -4.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 2.3586 -4.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 2.8552 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6128 1.4111 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 1.6388 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 0.0599 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1141 1.5567 -3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 1.6838 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 0.1065 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 -1.2339 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.2761 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -0.8535 -3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 -1.6422 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 -2.8753 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 -2.0527 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0030 -1.4033 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 0.3824 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 -1.8567 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 -3.2914 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 -3.0066 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 -1.2397 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 -0.8559 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0401 -0.6316 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 -1.1708 4.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 -2.6521 6.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 -4.2803 8.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6729 -4.9903 6.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 -5.4693 7.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1116 -6.2312 9.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 -7.2053 8.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -6.6472 7.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 -5.3231 9.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -4.4646 9.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 -3.6578 9.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 -1.2901 6.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 -1.0498 8.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 -2.6536 7.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 0.5323 8.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 0.7922 6.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 3.0339 7.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0045 2.4091 8.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 3.4361 7.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 1.9310 4.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 0.8755 5.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 2.5495 5.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 1.3629 10.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8511 3.0313 9.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 1.9678 10.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4796 2.5387 6.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 0.6674 7.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 0.4084 9.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 1.6361 10.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 0.1591 9.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7868 2.3771 7.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 2.7636 8.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8432 0.7903 9.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3814 0.9424 7.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9298 -0.0504 8.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 3.6285 10.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 4.7175 9.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 5.2061 9.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0969 3.9087 5.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 5.2175 5.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 4.5921 6.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 8.6493 6.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 7.6373 5.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 7.5895 6.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 7.8320 4.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 7.0625 5.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 4.1916 2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 3.5821 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 5.9606 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 6.4681 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 5.2810 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6494 5.7458 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 4.0370 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 5.0557 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 2.0504 4.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1323 2.7692 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 3.8218 4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 1.8748 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 3.1273 4.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 1.4783 5.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0096 3.4730 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2964 2.7898 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2072 0.6880 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8504 -0.7783 4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6080 -0.1342 4.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 -0.3964 4.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9503 -2.8304 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4158 -2.4932 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8861 -4.2441 3.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3004 -4.2927 4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 -4.5144 3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 0.7493 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 2.2388 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6204 1.3077 -4.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 0.6763 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 2.8323 -6.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 1.5830 -6.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5837 5.1508 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6972 3.7650 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1398 5.0346 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8268 3.3073 -4.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1477 4.1680 -4.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3826 0.1235 -4.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7163 0.4282 -6.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8394 3.3618 -6.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3880 2.7039 -5.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7581 4.1729 -7.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5596 4.4908 -8.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4649 -0.5479 -7.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2896 -0.8090 -8.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 -1.3493 -9.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0371 -2.1632 -10.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 -0.3701 -10.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8486 -3.6117 -5.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 -4.8332 -6.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8742 -4.7761 -4.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0788 -3.0307 -3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -2.1247 -4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3978 -2.4953 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -4.2629 -4.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 -5.8585 -4.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 -5.7431 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2300 -4.2464 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 -5.8581 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 -2.3042 -7.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1508 -5.2293 -6.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 -5.8972 -8.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7328 -4.5158 -8.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0592 -2.9191 -9.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 -5.9781 -8.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -4.8505 -7.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 -3.4041 -4.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 -4.9464 -5.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8408 -3.5107 -5.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -2.2320 -8.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 -2.4536 -7.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6102 -5.0450 -6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 -4.4861 -6.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 -6.6880 -9.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -9.1905 -8.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2898 -8.9484 -7.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5524 -0.9262 -4.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4521 -0.3031 -7.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 1.0835 -5.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5072 0.6694 -7.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3270 1.9514 -6.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 2.7309 -5.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 2.3666 -3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 3.0403 -3.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
44 43 1 0
43 41 1 0
41 42 1 0
41 40 1 0
40 45 1 0
45 46 1 0
45 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
49 54 1 0
54 55 1 0
54 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
58 62 1 0
62 63 1 0
62 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 2 0
66 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
40 38 1 0
38 39 2 0
38 36 1 0
36 37 1 0
36 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
32 30 1 0
30 31 2 0
30 28 1 0
28 29 1 0
28 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
23 21 1 0
21 22 2 0
21 20 1 0
20 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 13 1 0
13 14 2 0
13 12 1 0
12 11 1 0
11 9 1 0
9 10 1 0
9 8 1 0
8 6 1 0
6 7 2 0
6 5 1 0
5 3 1 0
3 4 1 0
3 2 1 0
2 1 1 0
5144 1 0
144145 1 0
144142 1 0
142143 2 0
142140 1 0
140141 1 0
140139 1 0
139137 1 0
137138 2 0
137129 1 0
129130 1 0
130131 1 0
131132 2 0
131133 1 0
133134 1 0
134135 1 0
134136 2 0
129128 1 0
128126 1 0
126127 2 0
126124 1 0
124125 1 0
124122 1 0
122123 1 6
122121 1 0
121119 1 0
119120 2 0
119118 1 0
118117 1 0
117116 1 0
116114 1 0
114115 2 0
114109 1 0
109108 1 0
108106 1 0
106107 2 0
106104 1 0
104105 1 0
104103 1 0
103101 1 0
101102 2 0
101 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
98100 2 0
96 95 1 0
95 93 1 0
93 94 2 0
93 92 1 0
92 90 1 0
90 91 1 0
90 88 1 0
88 89 2 0
88 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
85 87 2 0
83 82 1 0
82 80 1 0
80 81 2 0
109110 1 0
110111 1 0
110112 1 0
112113 1 0
73 68 1 0
80 11 1 0
117122 1 0
44199 1 0
44200 1 0
44201 1 0
43197 1 0
43198 1 0
41193 1 6
42194 1 0
42195 1 0
42196 1 0
40192 1 6
46202 1 0
46203 1 0
46204 1 0
49205 1 6
50206 1 0
50207 1 0
52208 1 0
52209 1 0
55210 1 0
55211 1 0
55212 1 0
58213 1 6
59214 1 6
60215 1 0
60216 1 0
60217 1 0
61218 1 0
61219 1 0
61220 1 0
63221 1 0
63222 1 0
63223 1 0
66224 1 6
67225 1 0
67226 1 0
69227 1 0
70228 1 0
71229 1 0
72230 1 0
73231 1 0
74232 1 0
77233 1 0
77234 1 0
79235 1 0
79236 1 0
79237 1 0
37189 1 0
37190 1 0
37191 1 0
32181 1 1
33182 1 6
34183 1 0
34184 1 0
34185 1 0
35186 1 0
35187 1 0
35188 1 0
29178 1 0
29179 1 0
29180 1 0
23168 1 6
24169 1 0
24170 1 0
25171 1 6
26172 1 0
26173 1 0
26174 1 0
27175 1 0
27176 1 0
27177 1 0
20167 1 0
15162 1 6
16163 1 0
16164 1 0
18165 1 0
18166 1 0
12161 1 0
11160 1 1
9156 1 1
10157 1 0
10158 1 0
10159 1 0
5155 1 6
3151 1 1
4152 1 0
4153 1 0
4154 1 0
2149 1 0
2150 1 0
1146 1 0
1147 1 0
1148 1 0
145293 1 0
145294 1 0
145295 1 0
140289 1 6
141290 1 0
141291 1 0
141292 1 0
139288 1 0
129282 1 6
130283 1 0
130284 1 0
133285 1 0
135286 1 0
135287 1 0
128281 1 0
124277 1 1
125278 1 0
125279 1 0
125280 1 0
123276 1 0
121275 1 0
118273 1 0
118274 1 0
117272 1 1
116271 1 0
109261 1 6
108260 1 0
104256 1 6
105257 1 0
105258 1 0
105259 1 0
103255 1 0
96250 1 1
97251 1 0
97252 1 0
99253 1 0
99254 1 0
95249 1 0
92247 1 0
92248 1 0
91244 1 0
91245 1 0
91246 1 0
83239 1 1
84240 1 0
84241 1 0
86242 1 0
86243 1 0
82238 1 0
110262 1 6
111263 1 0
111264 1 0
111265 1 0
112266 1 0
112267 1 0
113268 1 0
113269 1 0
113270 1 0
M END
3D SDF for NP0082030 (Koshikamide B)
Mrv1652304292205042D
145147 0 0 1 0 999 V2000
2.4315 -10.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 -11.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 -10.5705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9868 -10.1108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4010 -9.5298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0641 -8.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -8.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 -8.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 -7.2860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5935 -6.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 -5.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 -5.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -4.8730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2517 -4.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -2.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -3.0571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2032 -2.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9993 -2.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6415 -2.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4283 -2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 -1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -3.1498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7923 -3.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3201 -4.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0015 -3.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7184 -5.0290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9728 -5.8138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0740 -6.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0185 -7.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8326 -7.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8082 -8.2535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4507 -8.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -9.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5717 -10.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3508 -10.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6481 -10.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -10.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -11.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -11.0806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2384 -11.0643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 -11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -12.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -11.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9311 -13.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6746 -13.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3560 -12.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 -14.2635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8478 -10.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1569 -9.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5823 -8.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7224 -9.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2164 -8.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9905 -8.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7782 -5.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4755 -4.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1379 -5.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0433 -6.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8950 -4.8651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9896 -4.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7467 -3.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4091 -4.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8413 -2.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5574 -5.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3145 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8728 -4.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9769 -5.5208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7340 -5.1929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3964 -5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3018 -6.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1535 -5.3569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8160 -5.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7213 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5730 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6677 -4.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2355 -6.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1408 -6.8321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8033 -7.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7086 -8.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3838 -7.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9925 -5.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0872 -4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6550 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5603 -6.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4120 -5.8486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5067 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8442 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0391 -4.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9389 -3.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0745 -6.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8316 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9262 -5.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4940 -6.5042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2511 -6.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.3457 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9135 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8189 -7.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6706 -6.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3330 -6.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0901 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1847 -5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9418 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6042 -5.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5096 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7525 -6.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7652 -5.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1028 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2976 -4.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1974 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5350 -3.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6296 -2.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3994 -7.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0618 -7.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6423 -7.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9798 -7.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2481 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0052 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5857 -4.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8286 -4.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8823 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1252 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0306 -7.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4628 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6136 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4368 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8964 -1.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 -3.2609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8136 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 -2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4228 -1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 -0.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2475 -1.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 -7.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8864 -6.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -6.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 -8.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 -9.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2002 -10.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 -11.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -10.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -11.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 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 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
1 43 1 0 0 0 0
42 44 1 1 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
38 51 1 1 0 0 0
35 52 1 0 0 0 0
34 53 1 6 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
30 57 1 1 0 0 0
29 58 1 1 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
61 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 1 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 6 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 1 0 0 0
78 83 1 1 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
87 92 1 6 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 1 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
102107 1 0 0 0 0
100108 1 6 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
95114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
92117 1 0 0 0 0
73118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
70121 1 0 0 0 0
69122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
25126 1 6 0 0 0
126127 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
22130 1 0 0 0 0
17131 1 6 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
13135 1 6 0 0 0
9136 1 1 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
136139 1 6 0 0 0
5140 1 6 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
141143 1 0 0 0 0
4143 1 0 0 0 0
4144 1 1 0 0 0
3145 1 1 0 0 0
M END
> <DATABASE_ID>
NP0082030
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)NC(N)=O)NC(=O)[C@@H](C)[C@]2(O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@H](C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C93H150N24O28/c1-25-46(10)70-82(132)106-61-40-67(123)110-93(61,143)49(13)76(126)103-56(38-66(122)107-92(98)142)79(129)100-51(15)84(134)117(23)75(48(12)27-3)91(141)145-52(16)71(83(133)105-58(37-64(96)120)85(135)111(17)41-68(124)101-54(35-62(94)118)78(128)99-50(14)77(127)108-70)109-80(130)55(36-63(95)119)104-81(131)59(33-43(4)5)112(18)88(138)73(45(8)9)115(21)90(140)74(47(11)26-2)116(22)87(137)60(39-65(97)121)113(19)89(139)72(44(6)7)114(20)86(136)57(102-69(125)42-144-24)34-53-31-29-28-30-32-53/h28-32,43-52,54-61,70-75,143H,25-27,33-42H2,1-24H3,(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,99,128)(H,100,129)(H,101,124)(H,102,125)(H,103,126)(H,104,131)(H,105,133)(H,106,132)(H,108,127)(H,109,130)(H,110,123)(H3,98,107,122,142)/t46-,47-,48+,49-,50+,51-,52-,54+,55+,56-,57-,58+,59+,60+,61+,70-,71+,72+,73+,74+,75+,93-/m1/s1
> <INCHI_KEY>
DROLLCAFKYBMBA-SDOOQFJRSA-N
> <FORMULA>
C93H150N24O28
> <MOLECULAR_WEIGHT>
2052.363
> <EXACT_MASS>
2051.105140286
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
295
> <JCHEM_AVERAGE_POLARIZABILITY>
209.00432679653932
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-31-[2-(carbamoylamino)-2-oxoethyl]-12,18-bis(carbamoylmethyl)-34a-hydroxy-9,16,22,26,28,34-hexamethyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-tetratriacontahydro-1H-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylbutyl]-2-[(2S)-2-[(2R)-2-(2-methoxyacetamido)-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-N-methylbutanediamide
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
-8.292987608000004
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.156006905099545
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.275757443708358
> <JCHEM_POLAR_SURFACE_AREA>
762.58
> <JCHEM_REFRACTIVITY>
511.1320000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-31-[2-(carbamoylamino)-2-oxoethyl]-12,18-bis(carbamoylmethyl)-34a-hydroxy-9,16,22,26,28,34-hexamethyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-icosahydro-1H-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylbutyl]-2-[(2S)-2-[(2R)-2-(2-methoxyacetamido)-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-N-methylsuccinamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0082030 (Koshikamide B)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 4.539 -20.332 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 4.076 -21.801 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 3.121 -19.732 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.842 -18.874 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.749 -17.789 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.120 -16.517 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.732 -15.104 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.197 -15.579 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.065 -13.601 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 -1.108 -12.061 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 -0.859 -10.541 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.348 -10.149 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.326 -9.096 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 0.470 -7.778 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 1.501 -6.634 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 0.461 -5.499 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 2.730 -5.707 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 4.113 -5.028 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 5.599 -4.624 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 5.337 -3.106 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 7.134 -4.507 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 8.664 -4.684 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 10.133 -5.147 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 10.733 -3.729 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 11.487 -5.880 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 12.679 -6.855 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 13.664 -8.039 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 14.936 -7.171 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 14.408 -9.388 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 14.883 -10.853 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 15.072 -12.381 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 14.968 -13.917 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 16.488 -14.167 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 14.575 -15.406 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 13.908 -16.794 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 12.990 -18.031 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 14.134 -19.062 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 11.855 -19.071 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 10.543 -19.878 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 9.102 -20.422 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 9.507 -21.908 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 7.585 -20.684 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 6.045 -20.653 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 7.701 -22.219 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.089 -22.887 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 10.361 -22.018 0.000 0.00 0.00 O+0 HETATM 47 N UNK 0 9.205 -24.422 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 10.593 -25.090 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 11.865 -24.221 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 10.709 -26.625 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 12.783 -20.301 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 15.226 -17.591 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.020 -15.939 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.282 -17.456 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.204 -14.954 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.649 -15.486 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 16.386 -10.519 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 15.821 -8.776 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 17.057 -9.694 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 16.881 -11.223 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 18.471 -9.082 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 18.647 -7.552 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 20.060 -6.940 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 21.297 -7.858 0.000 0.00 0.00 O+0 HETATM 65 N UNK 0 20.237 -5.410 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 19.707 -9.999 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 21.120 -9.388 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 22.163 -8.254 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 22.357 -10.305 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 23.770 -9.694 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 25.007 -10.611 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 24.830 -12.141 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 26.420 -9.999 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 27.656 -10.917 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 27.480 -12.447 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 29.070 -10.305 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 29.246 -8.776 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 30.306 -11.223 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 30.130 -12.753 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 31.366 -13.671 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 31.189 -15.201 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 28.716 -13.365 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 31.719 -10.611 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 31.896 -9.082 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 32.956 -11.529 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 32.779 -13.059 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 34.369 -10.917 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 34.546 -9.388 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 33.309 -8.470 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 31.806 -8.134 0.000 0.00 0.00 O+0 HETATM 91 N UNK 0 33.486 -6.940 0.000 0.00 0.00 N+0 HETATM 92 N UNK 0 35.606 -11.835 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 37.019 -11.223 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 37.196 -9.694 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 38.255 -12.141 0.000 0.00 0.00 C+0 HETATM 96 N UNK 0 39.669 -11.529 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 39.845 -9.999 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 40.905 -12.447 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 40.729 -13.977 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 42.318 -11.835 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 43.555 -12.753 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 44.968 -12.141 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 45.145 -10.611 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 46.558 -9.999 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 47.795 -10.917 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 47.618 -12.447 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 46.205 -13.059 0.000 0.00 0.00 C+0 HETATM 108 N UNK 0 42.495 -10.305 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 41.259 -9.388 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 39.756 -9.052 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 41.435 -7.858 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 40.199 -6.940 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 40.375 -5.410 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 38.079 -13.671 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 39.315 -14.589 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 36.666 -14.283 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 35.429 -13.365 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 26.597 -8.470 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 28.010 -7.858 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 25.360 -7.552 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 23.947 -8.164 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 22.180 -11.835 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 20.767 -12.447 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 20.590 -13.977 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 19.531 -11.529 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 12.345 -4.601 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 13.882 -4.704 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 14.740 -3.426 0.000 0.00 0.00 O+0 HETATM 129 N UNK 0 14.560 -6.087 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 8.985 -3.178 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 1.923 -4.395 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 2.656 -3.040 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 1.849 -1.729 0.000 0.00 0.00 O+0 HETATM 134 N UNK 0 4.195 -2.997 0.000 0.00 0.00 N+0 HETATM 135 C UNK 0 -1.714 -8.429 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -2.593 -13.790 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -3.521 -12.560 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -5.050 -12.749 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -3.194 -15.208 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -0.621 -18.494 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -0.374 -20.014 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 -1.458 -21.107 0.000 0.00 0.00 O+0 HETATM 143 N UNK 0 1.148 -20.249 0.000 0.00 0.00 N+0 HETATM 144 O UNK 0 2.232 -20.363 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 2.388 -21.086 0.000 0.00 0.00 C+0 CONECT 1 2 3 43 CONECT 2 1 CONECT 3 1 4 145 CONECT 4 3 5 143 144 CONECT 5 4 6 140 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 136 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 135 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 131 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 130 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 126 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 58 CONECT 30 29 31 57 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 53 CONECT 35 34 36 52 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 51 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 1 CONECT 44 42 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 38 CONECT 52 35 CONECT 53 34 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 CONECT 57 30 CONECT 58 29 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 66 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 61 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 122 CONECT 70 69 71 121 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 118 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 83 CONECT 79 78 80 82 CONECT 80 79 81 CONECT 81 80 CONECT 82 79 CONECT 83 78 84 85 CONECT 84 83 CONECT 85 83 86 87 CONECT 86 85 CONECT 87 85 88 92 CONECT 88 87 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 CONECT 92 87 93 117 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 114 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 100 CONECT 99 98 CONECT 100 98 101 108 CONECT 101 100 102 CONECT 102 101 103 107 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 102 CONECT 108 100 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 113 CONECT 113 112 CONECT 114 95 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 92 CONECT 118 73 119 120 CONECT 119 118 CONECT 120 118 CONECT 121 70 CONECT 122 69 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 CONECT 126 25 127 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 CONECT 130 22 CONECT 131 17 132 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 CONECT 135 13 CONECT 136 9 137 139 CONECT 137 136 138 CONECT 138 137 CONECT 139 136 CONECT 140 5 141 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 4 CONECT 144 4 CONECT 145 3 MASTER 0 0 0 0 0 0 0 0 145 0 294 0 END SMILES for NP0082030 (Koshikamide B)CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)NC(N)=O)NC(=O)[C@@H](C)[C@]2(O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@H](C)CC INCHI for NP0082030 (Koshikamide B)InChI=1S/C93H150N24O28/c1-25-46(10)70-82(132)106-61-40-67(123)110-93(61,143)49(13)76(126)103-56(38-66(122)107-92(98)142)79(129)100-51(15)84(134)117(23)75(48(12)27-3)91(141)145-52(16)71(83(133)105-58(37-64(96)120)85(135)111(17)41-68(124)101-54(35-62(94)118)78(128)99-50(14)77(127)108-70)109-80(130)55(36-63(95)119)104-81(131)59(33-43(4)5)112(18)88(138)73(45(8)9)115(21)90(140)74(47(11)26-2)116(22)87(137)60(39-65(97)121)113(19)89(139)72(44(6)7)114(20)86(136)57(102-69(125)42-144-24)34-53-31-29-28-30-32-53/h28-32,43-52,54-61,70-75,143H,25-27,33-42H2,1-24H3,(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,99,128)(H,100,129)(H,101,124)(H,102,125)(H,103,126)(H,104,131)(H,105,133)(H,106,132)(H,108,127)(H,109,130)(H,110,123)(H3,98,107,122,142)/t46-,47-,48+,49-,50+,51-,52-,54+,55+,56-,57-,58+,59+,60+,61+,70-,71+,72+,73+,74+,75+,93-/m1/s1 3D Structure for NP0082030 (Koshikamide B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C93H150N24O28 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2052.3630 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2051.10514 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-31-[2-(carbamoylamino)-2-oxoethyl]-12,18-bis(carbamoylmethyl)-34a-hydroxy-9,16,22,26,28,34-hexamethyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-tetratriacontahydro-1H-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylbutyl]-2-[(2S)-2-[(2R)-2-(2-methoxyacetamido)-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-N-methylbutanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-31-[2-(carbamoylamino)-2-oxoethyl]-12,18-bis(carbamoylmethyl)-34a-hydroxy-9,16,22,26,28,34-hexamethyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-icosahydro-1H-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylbutyl]-2-[(2S)-2-[(2R)-2-(2-methoxyacetamido)-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-N-methylsuccinamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)NC(N)=O)NC(=O)[C@@H](C)[C@]2(O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@H](C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C93H150N24O28/c1-25-46(10)70-82(132)106-61-40-67(123)110-93(61,143)49(13)76(126)103-56(38-66(122)107-92(98)142)79(129)100-51(15)84(134)117(23)75(48(12)27-3)91(141)145-52(16)71(83(133)105-58(37-64(96)120)85(135)111(17)41-68(124)101-54(35-62(94)118)78(128)99-50(14)77(127)108-70)109-80(130)55(36-63(95)119)104-81(131)59(33-43(4)5)112(18)88(138)73(45(8)9)115(21)90(140)74(47(11)26-2)116(22)87(137)60(39-65(97)121)113(19)89(139)72(44(6)7)114(20)86(136)57(102-69(125)42-144-24)34-53-31-29-28-30-32-53/h28-32,43-52,54-61,70-75,143H,25-27,33-42H2,1-24H3,(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,99,128)(H,100,129)(H,101,124)(H,102,125)(H,103,126)(H,104,131)(H,105,133)(H,106,132)(H,108,127)(H,109,130)(H,110,123)(H3,98,107,122,142)/t46-,47-,48+,49-,50+,51-,52-,54+,55+,56-,57-,58+,59+,60+,61+,70-,71+,72+,73+,74+,75+,93-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DROLLCAFKYBMBA-SDOOQFJRSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163088314 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
