Showing NP-Card for RES 701-1 (NP0061533)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 06:18:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 06:18:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0061533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | RES 701-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(3S,10S,13S,16S,22S,25S,30aS)-1,5,8,11,14,17,20,23-octahydroxy-10-[(C-hydroxycarbonimidoyl)methyl]-22-[(1R)-1-hydroxyethyl]-16-[(1H-imidazol-5-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-26-oxo-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. RES 701-1 is found in Streptomyces sp. RE-701. Based on a literature review very few articles have been published on (2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(3S,10S,13S,16S,22S,25S,30aS)-1,5,8,11,14,17,20,23-octahydroxy-10-[(C-hydroxycarbonimidoyl)methyl]-22-[(1R)-1-hydroxyethyl]-16-[(1H-imidazol-5-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-26-oxo-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0061533 (RES 701-1)
Mrv1652304282208182D
149161 0 0 1 0 999 V2000
2.6164 -8.3360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9423 -8.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 -9.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 -8.4657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -7.6441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7925 -7.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 -7.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 -6.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -5.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3168 -5.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -4.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 -4.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -3.7523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5901 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 -3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 -2.4551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 -1.9794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1143 -1.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -0.6822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5374 -1.0281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6123 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 -2.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3612 -2.1956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4361 -3.0172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7621 -3.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8370 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5859 -4.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1629 -4.7901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2378 -5.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 -6.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8147 -5.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6386 -6.9090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 -7.3846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0394 -8.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -8.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -8.6819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 -7.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3876 -7.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 -6.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1366 -7.6009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1851 -3.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2600 -4.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6081 -3.2334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2822 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2073 -1.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0312 -3.1037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7053 -2.6280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4542 -2.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5291 -3.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1283 -2.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8773 -2.8443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5513 -2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 -1.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3003 -2.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9744 -2.2389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7234 -2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7983 -3.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3974 -2.1091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1464 -2.4551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8205 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7456 -1.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5694 -2.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2435 -1.8497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.9925 -2.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0674 -3.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6666 -1.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4155 -2.0659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.0896 -1.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8386 -1.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5587 -1.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1641 -2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8181 -2.8430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9989 -2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9521 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1348 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5294 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7413 -0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4904 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2394 -3.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8163 -3.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1686 -1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8427 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7678 0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4419 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1908 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2657 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5917 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8649 0.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2213 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9703 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6443 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3933 -3.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4682 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7941 -4.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0452 -4.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2172 -4.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8995 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5736 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3225 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4987 -0.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9522 -3.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7011 -4.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3752 -3.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1242 -3.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1991 -4.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5250 -5.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7760 -4.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6304 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3044 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2295 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9036 -0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6526 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7275 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0534 -1.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6830 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4320 -4.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1521 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7575 -4.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4116 -5.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5924 -5.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0983 -5.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4234 -6.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2426 -6.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7367 -6.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6952 0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 -2.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 -3.4064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0921 -2.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 -3.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 -7.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -8.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -8.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 -8.1687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0856 -7.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 -9.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 -9.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 -10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4198 -10.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 -9.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 -9.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 -11.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 -11.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -11.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 -10.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 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 2 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
1 37 1 0 0 0 0
34 38 1 6 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
25 42 1 6 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
45 44 1 6 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
53 52 1 6 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
57 56 1 1 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
61 60 1 6 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
69 68 1 6 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
71 75 2 0 0 0 0
73 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
72 79 2 0 0 0 0
69 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
65 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 2 0 0 0 0
84 89 1 0 0 0 0
87 90 1 0 0 0 0
61 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
92 97 1 0 0 0 0
95 98 1 0 0 0 0
57 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
53103 1 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
107108 1 0 0 0 0
108109 2 0 0 0 0
104109 1 0 0 0 0
49110 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
111116 1 0 0 0 0
45117 1 0 0 0 0
117118 1 0 0 0 0
118119 2 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
118122 1 0 0 0 0
122123 2 0 0 0 0
123124 1 0 0 0 0
124125 2 0 0 0 0
125126 1 0 0 0 0
121126 2 0 0 0 0
21127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
20129 1 0 0 0 0
17130 1 6 0 0 0
13131 1 1 0 0 0
131132 1 1 0 0 0
131133 1 0 0 0 0
5134 1 1 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 2 0 0 0 0
138139 1 0 0 0 0
135139 2 0 0 0 0
1140 1 6 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
141145 2 0 0 0 0
143146 2 0 0 0 0
146147 1 0 0 0 0
147148 2 0 0 0 0
148149 1 0 0 0 0
142149 2 0 0 0 0
M END
3D MOL for NP0061533 (RES 701-1)
RDKit 3D
264276 0 0 0 0 0 0 0 0999 V2000
7.7432 2.1602 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0824 0.8247 2.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7156 0.4251 3.6104 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2428 0.8283 4.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 1.2949 5.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8336 0.7508 5.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4375 -0.6952 5.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5231 -1.4101 6.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2565 -0.8026 6.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9128 1.6621 4.7191 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 1.5082 4.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 2.1343 4.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2697 0.6999 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 0.4977 2.8701 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9340 1.0788 1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 1.8201 2.4104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9337 0.9051 0.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0812 2.3282 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 3.0443 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 3.9159 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 4.3568 1.7241 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 3.7903 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 3.0013 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3527 0.3350 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 0.0047 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 0.6951 -1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -1.0234 -2.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4819 -1.0659 -3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -1.4417 -2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3318 -1.6293 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6264 -1.9595 -1.6901 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 -1.9957 -2.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2139 -2.2876 -3.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3275 -2.2529 -4.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2471 -1.9380 -5.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0397 -1.6547 -5.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 -1.6801 -3.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 -2.3297 -1.6052 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 -3.5486 -2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -4.2430 -1.4055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 -4.2468 -3.3522 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5168 -4.5221 -4.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5681 -5.3582 -3.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 -6.7769 -3.9027 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 -4.8682 -3.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -5.5607 -2.9996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 -5.8350 -2.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 -6.7106 -2.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 -5.1790 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 -5.8657 -0.5674 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -6.2235 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 -7.4982 0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 -5.3939 1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 -3.9386 1.6815 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9262 -3.4872 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -2.2797 1.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 -4.2860 2.3514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 -3.6971 2.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6229 -4.6215 2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 -5.8321 3.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4310 -5.9609 4.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2534 -7.2101 4.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 -7.9144 3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 -9.2226 3.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -9.7249 2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1243 -8.8599 1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 -7.5606 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 -7.0530 2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 -3.1125 3.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -3.8118 4.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 -1.8114 3.8760 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -0.9176 4.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6644 -0.3070 5.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 -1.2886 6.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 -1.6632 7.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 -2.5482 8.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 -3.1107 8.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9185 -2.7247 7.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2928 -1.8346 6.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 0.0224 4.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 -0.4222 3.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 1.4323 4.6952 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 2.4492 4.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3602 3.7230 5.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 3.5768 6.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 3.8014 7.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1860 3.7178 8.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2071 3.4006 9.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 3.1775 8.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 3.2692 7.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 2.6520 2.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2527 1.5910 2.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0481 3.8883 2.2657 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5419 4.0159 0.9693 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4118 5.2245 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6130 5.1615 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8177 5.7635 1.2516 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4932 4.5687 2.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 3.7214 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 3.3703 -0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 3.8360 -1.5235 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8872 3.5821 -2.8005 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0661 3.4571 -3.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 3.2325 -5.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3269 1.9881 -5.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 1.8113 -6.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 2.8981 -7.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1345 2.6955 -9.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 4.1509 -7.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 4.3367 -5.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 4.5110 -3.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 5.7421 -3.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 3.9790 -4.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 4.6058 -4.9228 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8451 6.1282 -4.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 6.7616 -5.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4530 6.9230 -4.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 7.4680 -5.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 7.8410 -6.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 8.3718 -7.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 7.6937 -7.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 7.1490 -6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5721 4.2135 -4.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 4.1606 -3.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 3.9359 -5.4865 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 3.6022 -5.3931 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4892 2.5584 -6.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 1.2288 -6.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 0.1846 -5.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9021 -0.9240 -5.5552 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 -0.6639 -6.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6767 -1.4255 -6.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -0.9310 -7.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 0.3932 -7.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 1.2012 -7.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 0.6650 -6.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4942 3.4605 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9832 3.6164 -2.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8640 3.0764 -4.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 -3.0875 2.2372 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 -2.3486 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5143 -2.4711 2.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2645 -1.4157 0.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2436 -2.3188 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2509 -1.7360 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 -0.3364 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4080 -0.5891 0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3315 -0.0987 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5373 -0.4858 1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1977 2.1106 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0069 2.9897 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5444 2.4414 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 1.0811 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5804 -0.1848 3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8416 1.0227 6.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 -1.1905 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4055 -1.5795 5.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -0.8452 7.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1692 -2.4383 6.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4193 -1.2135 6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2895 2.6662 4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 1.1778 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 -0.3033 2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 -0.1881 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7786 0.3226 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 2.8757 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 2.3953 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 4.2033 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3492 4.0056 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 2.4358 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 0.1607 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 -0.7411 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 -1.7083 -4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -0.0379 -3.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 -1.5580 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2929 -2.1562 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0977 -2.5332 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2934 -2.4858 -5.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3751 -1.9257 -6.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 -1.4127 -5.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 -2.3314 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 -3.6679 -3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 -5.1547 -5.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 -3.6637 -4.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 -7.1731 -4.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4900 -7.4704 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 -6.4050 -3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 -4.0916 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 -5.0946 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -6.1353 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 -5.6803 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 -5.5744 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 -3.7774 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 -5.2701 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -2.8094 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 -4.8937 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6241 -4.0918 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 -5.2254 4.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -7.6398 5.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -9.8519 4.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 -10.7492 2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7395 -9.1939 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 -6.8854 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 -1.3068 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2290 -1.6397 5.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 0.3851 5.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 0.4030 6.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -1.2462 8.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 -2.8745 9.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 -3.8257 9.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -3.1773 6.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 -1.5563 5.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7112 1.7901 5.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6119 2.0179 4.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 4.0045 4.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0059 4.5481 4.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6404 4.0595 6.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1940 3.9098 8.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4614 3.3188 10.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 2.9226 9.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 3.0949 7.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 4.7687 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3614 3.1257 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 6.1504 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7702 5.4310 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8802 6.7482 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7368 5.2259 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3888 4.1630 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3395 2.5826 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 4.4081 -3.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 2.6446 -3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 1.1303 -5.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 0.7992 -7.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 3.4645 -9.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 4.9892 -7.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 5.3007 -5.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 2.8770 -4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 4.4943 -6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 6.2863 -3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 6.5107 -5.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6670 6.6584 -3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 7.6116 -5.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2916 8.6665 -8.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 8.0027 -8.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 6.9820 -7.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 4.0399 -6.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 4.6072 -5.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 2.9386 -7.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 2.6002 -6.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 0.2746 -5.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -1.8760 -5.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 -2.4777 -6.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2364 -1.5662 -7.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 0.7932 -8.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 2.2196 -7.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 3.8474 -4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2515 -3.0245 3.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3382 -0.7909 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5926 -3.3417 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2247 -2.2670 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2600 -2.2139 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 -1.8368 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 0.2297 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3006 0.0654 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0
7 9 1 0
7 6 1 0
6 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
17 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
27 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 2 0
41 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54140 1 0
140141 1 0
141142 2 0
141143 1 0
143144 1 0
144145 1 0
145146 1 0
146147 1 0
147148 1 0
148149 2 0
148 2 1 0
2 1 1 0
2 3 1 0
3 4 1 0
4 5 2 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
58 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
72 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 2 0
86 87 1 0
87 88 2 0
88 89 1 0
89 90 2 0
83 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
96 98 2 0
94 99 1 0
99100 2 0
99101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 2 0
105106 1 0
106107 2 0
107108 1 0
107109 1 0
109110 2 0
102111 1 0
111112 2 0
111113 1 0
113114 1 0
114115 1 0
115116 1 0
116117 2 0
117118 1 0
118119 2 0
119120 1 0
119121 1 0
121122 2 0
114123 1 0
123124 2 0
123125 1 0
125126 1 0
126127 1 0
127128 1 0
128129 2 0
129130 1 0
130131 1 0
131132 2 0
132133 1 0
133134 2 0
134135 1 0
135136 2 0
126137 1 0
137139 1 0
137138 2 0
4 6 1 0
68 60 1 0
79 74 1 0
90 85 1 0
110104 1 0
122116 1 0
136128 1 0
23 19 1 0
37 29 1 0
147143 1 0
68 63 1 0
136131 1 0
37 32 1 0
8157 1 0
8158 1 0
8159 1 0
7156 1 6
9160 1 0
6155 1 1
10161 1 0
13162 1 0
13163 1 0
14164 1 0
17165 1 1
18166 1 0
18167 1 0
20168 1 0
22169 1 0
23170 1 0
24171 1 0
27172 1 6
28173 1 0
28174 1 0
30175 1 0
31176 1 0
33177 1 0
34178 1 0
35179 1 0
36180 1 0
38181 1 0
41182 1 6
42183 1 0
42184 1 0
44185 1 0
44186 1 0
46187 1 0
49188 1 0
49189 1 0
50190 1 0
53191 1 0
53192 1 0
54193 1 6
140257 1 0
143258 1 1
144259 1 0
144260 1 0
145261 1 0
145262 1 0
146263 1 0
146264 1 0
2153 1 1
1150 1 0
1151 1 0
1152 1 0
3154 1 0
57194 1 0
58195 1 6
59196 1 0
59197 1 0
61198 1 0
62199 1 0
64200 1 0
65201 1 0
66202 1 0
67203 1 0
71204 1 0
72205 1 1
73206 1 0
73207 1 0
75208 1 0
76209 1 0
77210 1 0
78211 1 0
79212 1 0
82213 1 0
83214 1 1
84215 1 0
84216 1 0
86217 1 0
87218 1 0
88219 1 0
89220 1 0
90221 1 0
93222 1 0
94223 1 1
95224 1 0
95225 1 0
97226 1 0
97227 1 0
101228 1 0
102229 1 1
103230 1 0
103231 1 0
105232 1 0
106233 1 0
108234 1 0
109235 1 0
110236 1 0
113237 1 0
114238 1 6
115239 1 0
115240 1 0
117241 1 0
118242 1 0
120243 1 0
121244 1 0
122245 1 0
125246 1 0
126247 1 6
127248 1 0
127249 1 0
129250 1 0
130251 1 0
132252 1 0
133253 1 0
134254 1 0
135255 1 0
139256 1 0
M END
3D SDF for NP0061533 (RES 701-1)
Mrv1652304282208182D
149161 0 0 1 0 999 V2000
2.6164 -8.3360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9423 -8.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 -9.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 -8.4657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -7.6441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7925 -7.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 -7.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 -6.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -5.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3168 -5.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -4.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 -4.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -3.7523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5901 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 -3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 -2.4551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 -1.9794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1143 -1.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -0.6822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5374 -1.0281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6123 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 -2.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3612 -2.1956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4361 -3.0172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7621 -3.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8370 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5859 -4.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1629 -4.7901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2378 -5.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 -6.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8147 -5.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6386 -6.9090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 -7.3846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0394 -8.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -8.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -8.6819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 -7.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3876 -7.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 -6.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1366 -7.6009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1851 -3.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2600 -4.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6081 -3.2334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2822 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2073 -1.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0312 -3.1037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7053 -2.6280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4542 -2.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5291 -3.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1283 -2.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8773 -2.8443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5513 -2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 -1.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3003 -2.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9744 -2.2389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7234 -2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7983 -3.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3974 -2.1091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1464 -2.4551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8205 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7456 -1.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5694 -2.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2435 -1.8497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.9925 -2.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0674 -3.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6666 -1.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4155 -2.0659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.0896 -1.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8386 -1.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5587 -1.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1641 -2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8181 -2.8430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9989 -2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9521 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1348 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5294 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7413 -0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4904 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2394 -3.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8163 -3.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1686 -1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8427 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7678 0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4419 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1908 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2657 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5917 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8649 0.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2213 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9703 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6443 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3933 -3.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4682 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7941 -4.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0452 -4.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2172 -4.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8995 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5736 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3225 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4987 -0.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9522 -3.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7011 -4.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3752 -3.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1242 -3.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1991 -4.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5250 -5.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7760 -4.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6304 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3044 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2295 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9036 -0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6526 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7275 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0534 -1.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6830 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4320 -4.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1521 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7575 -4.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4116 -5.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5924 -5.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0983 -5.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4234 -6.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2426 -6.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7367 -6.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6952 0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 -2.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 -3.4064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0921 -2.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 -3.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 -7.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -8.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -8.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 -8.1687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0856 -7.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 -9.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 -9.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 -10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4198 -10.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 -9.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 -9.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 -11.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 -11.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -11.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 -10.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 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 2 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
1 37 1 0 0 0 0
34 38 1 6 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
25 42 1 6 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
45 44 1 6 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
53 52 1 6 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
57 56 1 1 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
61 60 1 6 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
69 68 1 6 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
71 75 2 0 0 0 0
73 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
72 79 2 0 0 0 0
69 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
65 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 2 0 0 0 0
84 89 1 0 0 0 0
87 90 1 0 0 0 0
61 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
92 97 1 0 0 0 0
95 98 1 0 0 0 0
57 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
53103 1 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
107108 1 0 0 0 0
108109 2 0 0 0 0
104109 1 0 0 0 0
49110 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
111116 1 0 0 0 0
45117 1 0 0 0 0
117118 1 0 0 0 0
118119 2 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
118122 1 0 0 0 0
122123 2 0 0 0 0
123124 1 0 0 0 0
124125 2 0 0 0 0
125126 1 0 0 0 0
121126 2 0 0 0 0
21127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
20129 1 0 0 0 0
17130 1 6 0 0 0
13131 1 1 0 0 0
131132 1 1 0 0 0
131133 1 0 0 0 0
5134 1 1 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 2 0 0 0 0
138139 1 0 0 0 0
135139 2 0 0 0 0
1140 1 6 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
141145 2 0 0 0 0
143146 2 0 0 0 0
146147 1 0 0 0 0
147148 2 0 0 0 0
148149 1 0 0 0 0
142149 2 0 0 0 0
M END
> <DATABASE_ID>
NP0061533
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C103H115N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-86(132)110-51-87(133)114-79(44-84(104)130)97(142)119-77(41-61-48-108-70-24-13-10-21-67(61)70)96(141)121-78(43-63-50-106-53-112-63)90(135)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-76(40-60-47-107-69-23-12-9-20-66(60)69)95(140)117-72(36-56-16-5-3-6-17-56)91(136)115-73(37-57-18-7-4-8-19-57)93(138)122-80(45-85(105)131)98(143)118-74(38-58-27-31-64(128)32-28-58)92(137)116-75(39-59-29-33-65(129)34-30-59)94(139)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-55,72-83,89,107-109,127-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,132)(H,111,135)(H,113,146)(H,114,133)(H,115,136)(H,116,137)(H,117,140)(H,118,143)(H,119,142)(H,120,144)(H,121,141)(H,122,138)(H,123,145)(H,124,139)(H,125,134)(H,148,149)/t54-,55+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,89-/m0/s1
> <INCHI_KEY>
XIIPOLLCNQAOCP-RNIFMUDHSA-N
> <FORMULA>
C103H115N23O23
> <MOLECULAR_WEIGHT>
2043.191
> <EXACT_MASS>
2041.853617055
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
264
> <JCHEM_AVERAGE_POLARIZABILITY>
206.49836988182625
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,10S,13S,16S,22S,25S,30aS)-10-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-16-[(1H-imidazol-5-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid
> <ALOGPS_LOGP>
2.51
> <JCHEM_LOGP>
-3.9090456676189254
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.201625985195328
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.887735591524315
> <JCHEM_PKA_STRONGEST_BASIC>
6.74211201101481
> <JCHEM_POLAR_SURFACE_AREA>
717.0299999999997
> <JCHEM_REFRACTIVITY>
530.2888
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,10S,13S,16S,22S,25S,30aS)-10-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-16-(3H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0061533 (RES 701-1)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 4.884 -15.560 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.626 -16.448 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 3.765 -17.982 0.000 0.00 0.00 O+0 HETATM 4 N UNK 0 2.228 -15.803 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 2.088 -14.269 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.346 -13.381 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 4.744 -14.027 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 3.206 -11.847 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 4.465 -10.960 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.325 -9.426 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 2.927 -8.780 0.000 0.00 0.00 O+0 HETATM 12 N UNK 0 5.583 -8.538 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 5.443 -7.004 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.701 -6.116 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 8.100 -6.762 0.000 0.00 0.00 O+0 HETATM 16 N UNK 0 6.562 -4.583 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 7.820 -3.695 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.680 -2.161 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 6.282 -1.516 0.000 0.00 0.00 O+0 HETATM 20 N UNK 0 8.938 -1.273 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 10.336 -1.919 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.476 -3.453 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 9.218 -4.341 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 11.874 -4.099 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 12.014 -5.632 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.756 -6.520 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.896 -8.054 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 12.294 -8.699 0.000 0.00 0.00 O+0 HETATM 29 N UNK 0 9.637 -8.942 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 9.777 -10.475 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.519 -11.363 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 7.121 -10.717 0.000 0.00 0.00 O+0 HETATM 33 N UNK 0 8.659 -12.897 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 7.400 -13.785 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.540 -15.318 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 8.938 -15.964 0.000 0.00 0.00 O+0 HETATM 37 N UNK 0 6.282 -16.206 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 8.799 -14.430 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.057 -13.543 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 9.917 -12.009 0.000 0.00 0.00 O+0 HETATM 41 N UNK 0 11.455 -14.188 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 13.412 -6.278 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 13.552 -7.812 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 14.670 -5.390 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 16.069 -6.036 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.327 -5.148 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 17.187 -3.614 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 18.725 -5.794 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 19.983 -4.906 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 21.381 -5.551 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 21.521 -7.085 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 22.640 -4.664 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 24.038 -5.309 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 25.296 -4.421 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 25.156 -2.888 0.000 0.00 0.00 O+0 HETATM 56 N UNK 0 26.694 -5.067 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 27.952 -4.179 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 29.350 -4.825 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 29.490 -6.359 0.000 0.00 0.00 O+0 HETATM 60 N UNK 0 30.609 -3.937 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 32.007 -4.583 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 33.265 -3.695 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 33.125 -2.161 0.000 0.00 0.00 O+0 HETATM 64 N UNK 0 34.663 -4.341 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 35.921 -3.453 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 37.319 -4.099 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 37.459 -5.632 0.000 0.00 0.00 O+0 HETATM 68 N UNK 0 38.578 -3.211 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 39.976 -3.856 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 41.234 -2.968 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 42.632 -3.614 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 43.976 -2.863 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 45.106 -3.909 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 44.461 -5.307 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 42.931 -5.125 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 46.577 -3.453 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 46.918 -1.951 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 45.788 -0.905 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 44.317 -1.361 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 40.115 -5.390 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 41.514 -6.036 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 38.857 -6.278 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 35.781 -1.919 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 37.040 -1.031 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 36.900 0.502 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 38.158 1.390 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 39.556 0.745 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 39.696 -0.789 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 38.438 -1.677 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 40.814 1.632 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 32.146 -6.116 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 33.544 -6.762 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 34.803 -5.874 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 36.201 -6.520 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 36.341 -8.054 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 35.082 -8.942 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 33.684 -8.296 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 37.739 -8.699 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 27.812 -2.646 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 29.071 -1.758 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 30.469 -2.403 0.000 0.00 0.00 O+0 HETATM 102 N UNK 0 28.931 -0.224 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 24.177 -6.843 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 25.575 -7.489 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 26.834 -6.601 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 28.232 -7.247 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 28.372 -8.780 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 27.113 -9.668 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 25.715 -9.022 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 19.843 -3.372 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 21.102 -2.484 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 20.962 -0.951 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 22.220 -0.063 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 23.618 -0.708 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 23.758 -2.242 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 22.500 -3.130 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 16.208 -7.569 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 17.606 -8.215 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 18.951 -7.464 0.000 0.00 0.00 C+0 HETATM 120 N UNK 0 20.081 -8.510 0.000 0.00 0.00 N+0 HETATM 121 C UNK 0 19.435 -9.908 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 17.906 -9.726 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 16.983 -10.959 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 17.590 -12.374 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 19.120 -12.557 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 20.042 -11.323 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 11.383 -0.789 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 10.631 0.555 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 9.120 0.256 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 8.571 -5.039 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 4.045 -6.359 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 3.905 -4.825 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 2.787 -7.247 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 0.690 -13.623 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 -0.569 -14.511 0.000 0.00 0.00 C+0 HETATM 136 N UNK 0 -0.590 -16.051 0.000 0.00 0.00 N+0 HETATM 137 C UNK 0 -2.061 -16.507 0.000 0.00 0.00 C+0 HETATM 138 N UNK 0 -2.949 -15.248 0.000 0.00 0.00 N+0 HETATM 139 C UNK 0 -2.026 -14.015 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 5.024 -17.094 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 6.422 -17.740 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 6.721 -19.250 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 8.250 -19.433 0.000 0.00 0.00 C+0 HETATM 144 N UNK 0 8.896 -18.035 0.000 0.00 0.00 N+0 HETATM 145 C UNK 0 7.766 -16.988 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 8.857 -20.848 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 7.935 -22.081 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 6.406 -21.899 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 5.799 -20.484 0.000 0.00 0.00 C+0 CONECT 1 2 37 140 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 134 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 131 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 130 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 129 CONECT 21 20 22 127 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 42 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 38 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 1 CONECT 38 34 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 25 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 117 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 110 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 103 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 99 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 91 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 83 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 80 CONECT 70 69 71 CONECT 71 70 72 75 CONECT 72 71 73 79 CONECT 73 72 74 76 CONECT 74 73 75 CONECT 75 74 71 CONECT 76 73 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 72 CONECT 80 69 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 65 84 CONECT 84 83 85 89 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 90 CONECT 88 87 89 CONECT 89 88 84 CONECT 90 87 CONECT 91 61 92 CONECT 92 91 93 97 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 98 CONECT 96 95 97 CONECT 97 96 92 CONECT 98 95 CONECT 99 57 100 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 CONECT 103 53 104 CONECT 104 103 105 109 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 104 CONECT 110 49 111 CONECT 111 110 112 116 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 111 CONECT 117 45 118 CONECT 118 117 119 122 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 126 CONECT 122 121 118 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 121 CONECT 127 21 128 CONECT 128 127 129 CONECT 129 128 20 CONECT 130 17 CONECT 131 13 132 133 CONECT 132 131 CONECT 133 131 CONECT 134 5 135 CONECT 135 134 136 139 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 135 CONECT 140 1 141 CONECT 141 140 142 145 CONECT 142 141 143 149 CONECT 143 142 144 146 CONECT 144 143 145 CONECT 145 144 141 CONECT 146 143 147 CONECT 147 146 148 CONECT 148 147 149 CONECT 149 148 142 MASTER 0 0 0 0 0 0 0 0 149 0 322 0 END SMILES for NP0061533 (RES 701-1)C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O INCHI for NP0061533 (RES 701-1)InChI=1S/C103H115N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-86(132)110-51-87(133)114-79(44-84(104)130)97(142)119-77(41-61-48-108-70-24-13-10-21-67(61)70)96(141)121-78(43-63-50-106-53-112-63)90(135)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-76(40-60-47-107-69-23-12-9-20-66(60)69)95(140)117-72(36-56-16-5-3-6-17-56)91(136)115-73(37-57-18-7-4-8-19-57)93(138)122-80(45-85(105)131)98(143)118-74(38-58-27-31-64(128)32-28-58)92(137)116-75(39-59-29-33-65(129)34-30-59)94(139)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-55,72-83,89,107-109,127-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,132)(H,111,135)(H,113,146)(H,114,133)(H,115,136)(H,116,137)(H,117,140)(H,118,143)(H,119,142)(H,120,144)(H,121,141)(H,122,138)(H,123,145)(H,124,139)(H,125,134)(H,148,149)/t54-,55+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,89-/m0/s1 3D Structure for NP0061533 (RES 701-1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C103H115N23O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2043.1910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2041.85362 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,10S,13S,16S,22S,25S,30aS)-10-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-16-[(1H-imidazol-5-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,10S,13S,16S,22S,25S,30aS)-10-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-16-(3H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C103H115N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-86(132)110-51-87(133)114-79(44-84(104)130)97(142)119-77(41-61-48-108-70-24-13-10-21-67(61)70)96(141)121-78(43-63-50-106-53-112-63)90(135)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-76(40-60-47-107-69-23-12-9-20-66(60)69)95(140)117-72(36-56-16-5-3-6-17-56)91(136)115-73(37-57-18-7-4-8-19-57)93(138)122-80(45-85(105)131)98(143)118-74(38-58-27-31-64(128)32-28-58)92(137)116-75(39-59-29-33-65(129)34-30-59)94(139)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-55,72-83,89,107-109,127-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,132)(H,111,135)(H,113,146)(H,114,133)(H,115,136)(H,116,137)(H,117,140)(H,118,143)(H,119,142)(H,120,144)(H,121,141)(H,122,138)(H,123,145)(H,124,139)(H,125,134)(H,148,149)/t54-,55+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,89-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XIIPOLLCNQAOCP-RNIFMUDHSA-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 peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163106562 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
