Showing NP-Card for crypthophilic acid C (NP0032624)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:22:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032624 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | crypthophilic acid C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | crypthophilic acid C is found in Scrophularia crypthophila and Scrophularia cryptophila. crypthophilic acid C was first documented in 2007 (Calis, I., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032624 (crypthophilic acid C)
Mrv1652306202101223D
153156 0 0 0 0 999 V2000
-3.5995 -0.8131 -4.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -1.0027 -3.2811 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1650 0.3003 -2.5963 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3572 0.1605 -1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0803 -0.1914 -0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3000 -0.1062 1.2268 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3885 -1.0467 1.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4667 -1.0086 3.2743 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5956 -1.8714 3.8480 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5555 -3.3583 3.4786 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2167 -4.0194 3.7996 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2625 -5.5363 3.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8675 -6.1255 3.7948 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7756 -7.6478 3.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4319 -8.0788 3.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7102 -8.4747 4.5358 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5334 -8.2182 6.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -7.1357 6.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 -9.3565 6.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 0.7717 -0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 0.2162 -0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1104 -0.1457 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -0.6537 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8642 -1.0673 1.3001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3275 -2.3256 1.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -2.9368 2.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2725 -2.1725 3.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0586 -2.1730 4.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2755 -1.2566 5.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -3.5985 5.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5489 -3.5435 5.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -4.5637 6.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -4.3170 7.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -5.5466 6.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -4.4774 3.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3072 -5.8735 4.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 -4.3952 2.9617 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8318 -5.1273 3.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 0.4203 -0.7274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3711 -0.0669 -1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 0.8348 -2.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1588 1.8845 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 1.2997 -1.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7159 1.4996 -3.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 2.8781 -3.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7011 3.5865 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 4.9858 -2.9073 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6823 5.6890 -1.9183 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6205 7.1070 -2.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 5.2017 -4.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2014 6.5919 -4.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 4.4358 -5.3146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7837 4.5731 -6.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 2.9615 -4.9002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4543 2.1589 -5.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 2.4452 -5.9168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1460 3.4213 -6.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 3.2025 -7.7632 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6122 4.5292 -8.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 2.6714 -6.9651 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6242 2.4792 -7.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8322 2.2583 -7.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 2.1379 -6.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 2.1334 -8.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3238 2.3321 -7.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3648 1.8947 -8.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 3.7903 -7.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 1.3483 -6.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6633 1.4176 -4.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 1.1111 -6.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2845 0.0969 -5.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 -1.7581 -5.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -0.0757 -5.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 -0.4733 -5.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -1.3700 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 -1.7748 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 1.0854 -2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 0.6427 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -0.5897 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 1.1212 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -1.2080 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -0.3308 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 0.9287 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 -0.7587 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 -2.0638 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 -1.3153 3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6305 0.0264 3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5604 -1.4600 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5728 -1.7801 4.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7825 -3.4843 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 -3.8684 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 -3.7982 4.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -3.5994 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 -5.9681 4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 -5.7741 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -5.6813 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 -5.8122 4.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 -7.9028 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -7.3242 3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -9.5376 4.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7614 -8.2992 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -9.0510 7.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -0.6700 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 -1.5486 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -0.3161 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -1.1678 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -2.9671 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 -1.7355 4.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 -1.6336 6.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -0.2586 5.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -1.1559 6.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 -3.9999 5.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -5.1265 8.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 -3.3759 8.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -4.2915 6.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -4.1447 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -5.9835 5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 -4.9032 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -6.0067 3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 1.2976 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 0.6468 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 -0.0052 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 1.4753 -3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 2.2357 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 3.3257 -3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 5.4183 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 5.3671 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 5.4251 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 7.3116 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 4.8433 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 6.6073 -5.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2892 4.8985 -5.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 3.9978 -7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 2.5470 -4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 2.8537 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 2.4881 -8.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 4.4339 -9.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 4.8951 -8.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 5.2979 -7.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 3.4363 -6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7184 2.8698 -9.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 1.1312 -8.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4522 1.7083 -6.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3791 2.0152 -8.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2863 2.4852 -9.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2329 0.8397 -9.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4586 4.4598 -8.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8662 4.1162 -6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5806 3.9178 -6.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 0.4828 -6.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 1.5428 -4.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 0.7440 -7.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 0.2061 -5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
17 16 1 0 0 0 0
45 54 1 0 0 0 0
54 52 1 0 0 0 0
52 50 1 0 0 0 0
50 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
8 7 1 0 0 0 0
48 49 1 0 0 0 0
13 12 1 0 0 0 0
7 6 1 0 0 0 0
19 17 1 0 0 0 0
6 5 1 0 0 0 0
12 11 1 0 0 0 0
5 4 1 0 0 0 0
16 14 1 0 0 0 0
4 3 1 0 0 0 0
11 10 1 0 0 0 0
21 43 1 0 0 0 0
43 41 1 0 0 0 0
41 39 1 0 0 0 0
39 23 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
60 68 1 0 0 0 0
24 25 1 0 0 0 0
68 70 1 0 0 0 0
70 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 60 1 0 0 0 0
56 55 1 0 0 0 0
68 69 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
30 35 1 0 0 0 0
35 37 1 0 0 0 0
37 26 1 0 0 0 0
37 38 1 0 0 0 0
30 31 1 0 0 0 0
28 29 1 0 0 0 0
21 20 1 0 0 0 0
3 2 1 0 0 0 0
61 62 1 0 0 0 0
62 64 1 0 0 0 0
17 18 2 0 0 0 0
64 65 1 0 0 0 0
10 9 1 0 0 0 0
62 63 2 0 0 0 0
2 1 1 0 0 0 0
65 66 1 0 0 0 0
14 13 1 0 0 0 0
65 67 1 0 0 0 0
14 15 1 0 0 0 0
31 32 1 0 0 0 0
9 8 1 0 0 0 0
32 33 1 0 0 0 0
5 20 1 0 0 0 0
32 34 2 0 0 0 0
60 61 1 0 0 0 0
58 59 1 0 0 0 0
70 71 1 0 0 0 0
47 48 1 0 0 0 0
45 44 1 0 0 0 0
23 24 1 0 0 0 0
35 36 1 0 0 0 0
26 25 1 0 0 0 0
19102 1 0 0 0 0
16100 1 0 0 0 0
16101 1 0 0 0 0
14 98 1 6 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
6 82 1 0 0 0 0
6 83 1 0 0 0 0
5 81 1 1 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
15 99 1 0 0 0 0
71153 1 0 0 0 0
60140 1 1 0 0 0
56135 1 1 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
59139 1 0 0 0 0
58136 1 6 0 0 0
70152 1 6 0 0 0
68150 1 6 0 0 0
69151 1 0 0 0 0
45125 1 6 0 0 0
50130 1 1 0 0 0
51131 1 0 0 0 0
52132 1 6 0 0 0
53133 1 0 0 0 0
54134 1 1 0 0 0
48127 1 0 0 0 0
48128 1 0 0 0 0
47126 1 6 0 0 0
49129 1 0 0 0 0
21103 1 6 0 0 0
39120 1 1 0 0 0
40121 1 0 0 0 0
41122 1 6 0 0 0
42123 1 0 0 0 0
43124 1 1 0 0 0
24105 1 0 0 0 0
24106 1 0 0 0 0
23104 1 6 0 0 0
38119 1 0 0 0 0
26107 1 6 0 0 0
30112 1 1 0 0 0
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28108 1 6 0 0 0
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67148 1 0 0 0 0
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33113 1 0 0 0 0
33114 1 0 0 0 0
33115 1 0 0 0 0
M END
3D MOL for NP0032624 (crypthophilic acid C)
RDKit 3D
153156 0 0 0 0 0 0 0 0999 V2000
-3.5995 -0.8131 -4.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -1.0027 -3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 0.3003 -2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3572 0.1605 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 -0.1914 -0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3000 -0.1062 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 -1.0467 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4667 -1.0086 3.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5956 -1.8714 3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5555 -3.3583 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 -4.0194 3.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 -5.5363 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 -6.1255 3.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7756 -7.6478 3.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4319 -8.0788 3.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7102 -8.4747 4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 -8.2182 6.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -7.1357 6.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 -9.3565 6.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 0.7717 -0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 0.2162 -0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1104 -0.1457 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -0.6537 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8642 -1.0673 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 -2.3256 1.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -2.9368 2.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2725 -2.1725 3.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0586 -2.1730 4.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2755 -1.2566 5.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -3.5985 5.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5489 -3.5435 5.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -4.5637 6.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -4.3170 7.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -5.5466 6.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -4.4774 3.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3072 -5.8735 4.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 -4.3952 2.9617 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8318 -5.1273 3.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 0.4203 -0.7274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3711 -0.0669 -1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 0.8348 -2.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1588 1.8845 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 1.2997 -1.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7159 1.4996 -3.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 2.8781 -3.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7011 3.5865 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 4.9858 -2.9073 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6823 5.6890 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 7.1070 -2.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 5.2017 -4.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2014 6.5919 -4.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 4.4358 -5.3146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7837 4.5731 -6.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 2.9615 -4.9002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4543 2.1589 -5.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 2.4452 -5.9168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1460 3.4213 -6.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 3.2025 -7.7632 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6122 4.5292 -8.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 2.6714 -6.9651 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6242 2.4792 -7.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8322 2.2583 -7.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 2.1379 -6.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 2.1334 -8.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3238 2.3321 -7.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3648 1.8947 -8.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 3.7903 -7.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 1.3483 -6.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6633 1.4176 -4.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 1.1111 -6.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2845 0.0969 -5.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 -1.7581 -5.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -0.0757 -5.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 -0.4733 -5.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -1.3700 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 -1.7748 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 1.0854 -2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 0.6427 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -0.5897 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 1.1212 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -1.2080 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -0.3308 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 0.9287 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 -0.7587 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 -2.0638 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 -1.3153 3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6305 0.0264 3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5604 -1.4600 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5728 -1.7801 4.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7825 -3.4843 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 -3.8684 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 -3.7982 4.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -3.5994 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 -5.9681 4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 -5.7741 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -5.6813 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 -5.8122 4.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 -7.9028 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -7.3242 3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -9.5376 4.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7614 -8.2992 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -9.0510 7.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -0.6700 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 -1.5486 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -0.3161 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -1.1678 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -2.9671 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 -1.7355 4.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 -1.6336 6.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -0.2586 5.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -1.1559 6.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 -3.9999 5.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -5.1265 8.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 -3.3759 8.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -4.2915 6.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -4.1447 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -5.9835 5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 -4.9032 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -6.0067 3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 1.2976 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 0.6468 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 -0.0052 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 1.4753 -3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 2.2357 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 3.3257 -3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 5.4183 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 5.3671 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 5.4251 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 7.3116 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 4.8433 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 6.6073 -5.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2892 4.8985 -5.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 3.9978 -7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 2.5470 -4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 2.8537 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 2.4881 -8.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 4.4339 -9.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 4.8951 -8.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 5.2979 -7.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 3.4363 -6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7184 2.8698 -9.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 1.1312 -8.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4522 1.7083 -6.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3791 2.0152 -8.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2863 2.4852 -9.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2329 0.8397 -9.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4586 4.4598 -8.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8662 4.1162 -6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5806 3.9178 -6.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 0.4828 -6.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 1.5428 -4.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 0.7440 -7.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 0.2061 -5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
17 16 1 0
45 54 1 0
54 52 1 0
52 50 1 0
50 47 1 0
47 46 1 0
46 45 1 0
50 51 1 0
52 53 1 0
54 55 1 0
8 7 1 0
48 49 1 0
13 12 1 0
7 6 1 0
19 17 1 0
6 5 1 0
12 11 1 0
5 4 1 0
16 14 1 0
4 3 1 0
11 10 1 0
21 43 1 0
43 41 1 0
41 39 1 0
39 23 1 0
23 22 1 0
22 21 1 0
39 40 1 0
41 42 1 0
43 44 1 0
60 68 1 0
24 25 1 0
68 70 1 0
70 56 1 0
56 57 1 0
57 58 1 0
58 60 1 0
56 55 1 0
68 69 1 0
26 27 1 0
27 28 1 0
28 30 1 0
30 35 1 0
35 37 1 0
37 26 1 0
37 38 1 0
30 31 1 0
28 29 1 0
21 20 1 0
3 2 1 0
61 62 1 0
62 64 1 0
17 18 2 0
64 65 1 0
10 9 1 0
62 63 2 0
2 1 1 0
65 66 1 0
14 13 1 0
65 67 1 0
14 15 1 0
31 32 1 0
9 8 1 0
32 33 1 0
5 20 1 0
32 34 2 0
60 61 1 0
58 59 1 0
70 71 1 0
47 48 1 0
45 44 1 0
23 24 1 0
35 36 1 0
26 25 1 0
19102 1 0
16100 1 0
16101 1 0
14 98 1 6
13 96 1 0
13 97 1 0
12 94 1 0
12 95 1 0
11 92 1 0
11 93 1 0
10 90 1 0
10 91 1 0
9 88 1 0
9 89 1 0
8 86 1 0
8 87 1 0
7 84 1 0
7 85 1 0
6 82 1 0
6 83 1 0
5 81 1 1
4 79 1 0
4 80 1 0
3 77 1 0
3 78 1 0
2 75 1 0
2 76 1 0
1 72 1 0
1 73 1 0
1 74 1 0
15 99 1 0
71153 1 0
60140 1 1
56135 1 1
59137 1 0
59138 1 0
59139 1 0
58136 1 6
70152 1 6
68150 1 6
69151 1 0
45125 1 6
50130 1 1
51131 1 0
52132 1 6
53133 1 0
54134 1 1
48127 1 0
48128 1 0
47126 1 6
49129 1 0
21103 1 6
39120 1 1
40121 1 0
41122 1 6
42123 1 0
43124 1 1
24105 1 0
24106 1 0
23104 1 6
38119 1 0
26107 1 6
30112 1 1
37118 1 6
28108 1 6
29109 1 0
29110 1 0
29111 1 0
36117 1 0
35116 1 6
64141 1 0
64142 1 0
65143 1 1
66144 1 0
66145 1 0
66146 1 0
67147 1 0
67148 1 0
67149 1 0
33113 1 0
33114 1 0
33115 1 0
M END
3D SDF for NP0032624 (crypthophilic acid C)
Mrv1652306202101223D
153156 0 0 0 0 999 V2000
-3.5995 -0.8131 -4.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -1.0027 -3.2811 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1650 0.3003 -2.5963 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3572 0.1605 -1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0803 -0.1914 -0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3000 -0.1062 1.2268 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3885 -1.0467 1.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4667 -1.0086 3.2743 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5956 -1.8714 3.8480 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5555 -3.3583 3.4786 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2167 -4.0194 3.7996 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2625 -5.5363 3.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8675 -6.1255 3.7948 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7756 -7.6478 3.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4319 -8.0788 3.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7102 -8.4747 4.5358 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5334 -8.2182 6.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -7.1357 6.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 -9.3565 6.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 0.7717 -0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 0.2162 -0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1104 -0.1457 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -0.6537 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8642 -1.0673 1.3001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3275 -2.3256 1.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -2.9368 2.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2725 -2.1725 3.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0586 -2.1730 4.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2755 -1.2566 5.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -3.5985 5.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5489 -3.5435 5.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -4.5637 6.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -4.3170 7.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -5.5466 6.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -4.4774 3.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3072 -5.8735 4.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 -4.3952 2.9617 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8318 -5.1273 3.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 0.4203 -0.7274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3711 -0.0669 -1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 0.8348 -2.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1588 1.8845 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 1.2997 -1.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7159 1.4996 -3.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 2.8781 -3.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7011 3.5865 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 4.9858 -2.9073 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6823 5.6890 -1.9183 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6205 7.1070 -2.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 5.2017 -4.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2014 6.5919 -4.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 4.4358 -5.3146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7837 4.5731 -6.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 2.9615 -4.9002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4543 2.1589 -5.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 2.4452 -5.9168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1460 3.4213 -6.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 3.2025 -7.7632 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6122 4.5292 -8.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 2.6714 -6.9651 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6242 2.4792 -7.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8322 2.2583 -7.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 2.1379 -6.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 2.1334 -8.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3238 2.3321 -7.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3648 1.8947 -8.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 3.7903 -7.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 1.3483 -6.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6633 1.4176 -4.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 1.1111 -6.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2845 0.0969 -5.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 -1.7581 -5.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -0.0757 -5.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 -0.4733 -5.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -1.3700 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 -1.7748 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 1.0854 -2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 0.6427 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -0.5897 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 1.1212 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -1.2080 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -0.3308 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 0.9287 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 -0.7587 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 -2.0638 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 -1.3153 3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6305 0.0264 3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5604 -1.4600 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5728 -1.7801 4.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7825 -3.4843 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 -3.8684 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 -3.7982 4.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -3.5994 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 -5.9681 4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 -5.7741 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -5.6813 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 -5.8122 4.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 -7.9028 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -7.3242 3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -9.5376 4.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7614 -8.2992 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -9.0510 7.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -0.6700 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 -1.5486 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -0.3161 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -1.1678 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -2.9671 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 -1.7355 4.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 -1.6336 6.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -0.2586 5.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -1.1559 6.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 -3.9999 5.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -5.1265 8.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 -3.3759 8.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -4.2915 6.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -4.1447 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -5.9835 5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 -4.9032 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -6.0067 3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 1.2976 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 0.6468 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 -0.0052 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 1.4753 -3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 2.2357 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 3.3257 -3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 5.4183 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 5.3671 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 5.4251 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 7.3116 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 4.8433 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 6.6073 -5.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2892 4.8985 -5.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 3.9978 -7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 2.5470 -4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 2.8537 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 2.4881 -8.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 4.4339 -9.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 4.8951 -8.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 5.2979 -7.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 3.4363 -6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7184 2.8698 -9.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 1.1312 -8.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4522 1.7083 -6.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3791 2.0152 -8.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2863 2.4852 -9.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2329 0.8397 -9.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4586 4.4598 -8.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8662 4.1162 -6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5806 3.9178 -6.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 0.4828 -6.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 1.5428 -4.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 0.7440 -7.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 0.2061 -5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
17 16 1 0 0 0 0
45 54 1 0 0 0 0
54 52 1 0 0 0 0
52 50 1 0 0 0 0
50 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
8 7 1 0 0 0 0
48 49 1 0 0 0 0
13 12 1 0 0 0 0
7 6 1 0 0 0 0
19 17 1 0 0 0 0
6 5 1 0 0 0 0
12 11 1 0 0 0 0
5 4 1 0 0 0 0
16 14 1 0 0 0 0
4 3 1 0 0 0 0
11 10 1 0 0 0 0
21 43 1 0 0 0 0
43 41 1 0 0 0 0
41 39 1 0 0 0 0
39 23 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
60 68 1 0 0 0 0
24 25 1 0 0 0 0
68 70 1 0 0 0 0
70 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 60 1 0 0 0 0
56 55 1 0 0 0 0
68 69 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
30 35 1 0 0 0 0
35 37 1 0 0 0 0
37 26 1 0 0 0 0
37 38 1 0 0 0 0
30 31 1 0 0 0 0
28 29 1 0 0 0 0
21 20 1 0 0 0 0
3 2 1 0 0 0 0
61 62 1 0 0 0 0
62 64 1 0 0 0 0
17 18 2 0 0 0 0
64 65 1 0 0 0 0
10 9 1 0 0 0 0
62 63 2 0 0 0 0
2 1 1 0 0 0 0
65 66 1 0 0 0 0
14 13 1 0 0 0 0
65 67 1 0 0 0 0
14 15 1 0 0 0 0
31 32 1 0 0 0 0
9 8 1 0 0 0 0
32 33 1 0 0 0 0
5 20 1 0 0 0 0
32 34 2 0 0 0 0
60 61 1 0 0 0 0
58 59 1 0 0 0 0
70 71 1 0 0 0 0
47 48 1 0 0 0 0
45 44 1 0 0 0 0
23 24 1 0 0 0 0
35 36 1 0 0 0 0
26 25 1 0 0 0 0
19102 1 0 0 0 0
16100 1 0 0 0 0
16101 1 0 0 0 0
14 98 1 6 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
6 82 1 0 0 0 0
6 83 1 0 0 0 0
5 81 1 1 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
15 99 1 0 0 0 0
71153 1 0 0 0 0
60140 1 1 0 0 0
56135 1 1 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
59139 1 0 0 0 0
58136 1 6 0 0 0
70152 1 6 0 0 0
68150 1 6 0 0 0
69151 1 0 0 0 0
45125 1 6 0 0 0
50130 1 1 0 0 0
51131 1 0 0 0 0
52132 1 6 0 0 0
53133 1 0 0 0 0
54134 1 1 0 0 0
48127 1 0 0 0 0
48128 1 0 0 0 0
47126 1 6 0 0 0
49129 1 0 0 0 0
21103 1 6 0 0 0
39120 1 1 0 0 0
40121 1 0 0 0 0
41122 1 6 0 0 0
42123 1 0 0 0 0
43124 1 1 0 0 0
24105 1 0 0 0 0
24106 1 0 0 0 0
23104 1 6 0 0 0
38119 1 0 0 0 0
26107 1 6 0 0 0
30112 1 1 0 0 0
37118 1 6 0 0 0
28108 1 6 0 0 0
29109 1 0 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
36117 1 0 0 0 0
35116 1 6 0 0 0
64141 1 0 0 0 0
64142 1 0 0 0 0
65143 1 1 0 0 0
66144 1 0 0 0 0
66145 1 0 0 0 0
66146 1 0 0 0 0
67147 1 0 0 0 0
67148 1 0 0 0 0
67149 1 0 0 0 0
33113 1 0 0 0 0
33114 1 0 0 0 0
33115 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032624
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H82O24/c1-7-8-16-27(17-14-12-10-9-11-13-15-26(50)19-30(51)52)66-46-42(35(57)33(55)29(68-46)21-62-44-38(60)36(58)40(23(4)63-44)65-25(6)49)71-47-43(34(56)32(54)28(20-48)67-47)70-45-39(61)37(59)41(24(5)64-45)69-31(53)18-22(2)3/h22-24,26-29,32-48,50,54-61H,7-21H2,1-6H3,(H,51,52)/t23-,24+,26-,27-,28-,29-,32-,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43-,44+,45+,46-,47+/m1/s1
> <INCHI_KEY>
PZRZDIVRITXLSX-UIMJSGIXSA-N
> <FORMULA>
C47H82O24
> <MOLECULAR_WEIGHT>
1031.149
> <EXACT_MASS>
1030.51960352
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
109.01864584766528
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,12R)-12-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5S,6R)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyhexadecanoic acid
> <ALOGPS_LOGP>
0.73
> <JCHEM_LOGP>
0.9639049633333328
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.863648137190344
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850139136721
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648965016597379
> <JCHEM_POLAR_SURFACE_AREA>
366.0400000000001
> <JCHEM_REFRACTIVITY>
238.91390000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,12R)-12-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5S,6R)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyhexadecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032624 (crypthophilic acid C)
RDKit 3D
153156 0 0 0 0 0 0 0 0999 V2000
-3.5995 -0.8131 -4.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -1.0027 -3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 0.3003 -2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3572 0.1605 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 -0.1914 -0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3000 -0.1062 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 -1.0467 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4667 -1.0086 3.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5956 -1.8714 3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5555 -3.3583 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 -4.0194 3.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 -5.5363 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 -6.1255 3.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7756 -7.6478 3.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4319 -8.0788 3.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7102 -8.4747 4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 -8.2182 6.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -7.1357 6.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 -9.3565 6.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 0.7717 -0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 0.2162 -0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1104 -0.1457 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -0.6537 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8642 -1.0673 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 -2.3256 1.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -2.9368 2.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2725 -2.1725 3.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0586 -2.1730 4.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2755 -1.2566 5.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -3.5985 5.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5489 -3.5435 5.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -4.5637 6.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -4.3170 7.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -5.5466 6.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -4.4774 3.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3072 -5.8735 4.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 -4.3952 2.9617 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8318 -5.1273 3.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 0.4203 -0.7274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3711 -0.0669 -1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 0.8348 -2.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1588 1.8845 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 1.2997 -1.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7159 1.4996 -3.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 2.8781 -3.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7011 3.5865 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 4.9858 -2.9073 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6823 5.6890 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 7.1070 -2.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 5.2017 -4.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2014 6.5919 -4.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 4.4358 -5.3146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7837 4.5731 -6.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 2.9615 -4.9002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4543 2.1589 -5.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 2.4452 -5.9168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1460 3.4213 -6.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 3.2025 -7.7632 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6122 4.5292 -8.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 2.6714 -6.9651 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6242 2.4792 -7.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8322 2.2583 -7.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 2.1379 -6.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 2.1334 -8.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3238 2.3321 -7.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3648 1.8947 -8.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 3.7903 -7.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 1.3483 -6.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6633 1.4176 -4.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 1.1111 -6.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2845 0.0969 -5.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 -1.7581 -5.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -0.0757 -5.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 -0.4733 -5.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -1.3700 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 -1.7748 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 1.0854 -2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 0.6427 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -0.5897 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 1.1212 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -1.2080 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -0.3308 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 0.9287 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 -0.7587 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 -2.0638 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 -1.3153 3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6305 0.0264 3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5604 -1.4600 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5728 -1.7801 4.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7825 -3.4843 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 -3.8684 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 -3.7982 4.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -3.5994 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 -5.9681 4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 -5.7741 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -5.6813 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 -5.8122 4.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 -7.9028 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -7.3242 3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -9.5376 4.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7614 -8.2992 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -9.0510 7.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -0.6700 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 -1.5486 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -0.3161 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -1.1678 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -2.9671 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 -1.7355 4.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 -1.6336 6.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -0.2586 5.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -1.1559 6.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 -3.9999 5.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -5.1265 8.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 -3.3759 8.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -4.2915 6.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -4.1447 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -5.9835 5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 -4.9032 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -6.0067 3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 1.2976 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 0.6468 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 -0.0052 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 1.4753 -3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 2.2357 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 3.3257 -3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 5.4183 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 5.3671 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 5.4251 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 7.3116 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 4.8433 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 6.6073 -5.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2892 4.8985 -5.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 3.9978 -7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 2.5470 -4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 2.8537 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 2.4881 -8.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 4.4339 -9.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 4.8951 -8.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 5.2979 -7.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 3.4363 -6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7184 2.8698 -9.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 1.1312 -8.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4522 1.7083 -6.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3791 2.0152 -8.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2863 2.4852 -9.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2329 0.8397 -9.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4586 4.4598 -8.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8662 4.1162 -6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5806 3.9178 -6.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 0.4828 -6.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 1.5428 -4.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 0.7440 -7.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 0.2061 -5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
17 16 1 0
45 54 1 0
54 52 1 0
52 50 1 0
50 47 1 0
47 46 1 0
46 45 1 0
50 51 1 0
52 53 1 0
54 55 1 0
8 7 1 0
48 49 1 0
13 12 1 0
7 6 1 0
19 17 1 0
6 5 1 0
12 11 1 0
5 4 1 0
16 14 1 0
4 3 1 0
11 10 1 0
21 43 1 0
43 41 1 0
41 39 1 0
39 23 1 0
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22 21 1 0
39 40 1 0
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43 44 1 0
60 68 1 0
24 25 1 0
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27 28 1 0
28 30 1 0
30 35 1 0
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3 2 1 0
61 62 1 0
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17 18 2 0
64 65 1 0
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2 1 1 0
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14 13 1 0
65 67 1 0
14 15 1 0
31 32 1 0
9 8 1 0
32 33 1 0
5 20 1 0
32 34 2 0
60 61 1 0
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70 71 1 0
47 48 1 0
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26 25 1 0
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71153 1 0
60140 1 1
56135 1 1
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59139 1 0
58136 1 6
70152 1 6
68150 1 6
69151 1 0
45125 1 6
50130 1 1
51131 1 0
52132 1 6
53133 1 0
54134 1 1
48127 1 0
48128 1 0
47126 1 6
49129 1 0
21103 1 6
39120 1 1
40121 1 0
41122 1 6
42123 1 0
43124 1 1
24105 1 0
24106 1 0
23104 1 6
38119 1 0
26107 1 6
30112 1 1
37118 1 6
28108 1 6
29109 1 0
29110 1 0
29111 1 0
36117 1 0
35116 1 6
64141 1 0
64142 1 0
65143 1 1
66144 1 0
66145 1 0
66146 1 0
67147 1 0
67148 1 0
67149 1 0
33113 1 0
33114 1 0
33115 1 0
M END
PDB for NP0032624 (crypthophilic acid C)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -3.599 -0.813 -4.782 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.754 -1.003 -3.281 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.165 0.300 -2.596 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.357 0.161 -1.080 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.080 -0.191 -0.293 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.300 -0.106 1.227 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.388 -1.047 1.747 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.467 -1.009 3.274 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.596 -1.871 3.848 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.556 -3.358 3.479 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.217 -4.019 3.800 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.263 -5.536 3.601 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.868 -6.125 3.795 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.776 -7.648 3.656 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.432 -8.079 3.893 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.710 -8.475 4.536 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.533 -8.218 6.008 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.505 -7.136 6.572 0.00 0.00 O+0 HETATM 19 O UNK 0 -3.475 -9.357 6.729 0.00 0.00 O+0 HETATM 20 O UNK 0 -2.083 0.772 -0.637 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.808 0.216 -0.971 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.110 -0.146 0.223 0.00 0.00 O+0 HETATM 23 C UNK 0 1.210 -0.654 -0.030 0.00 0.00 C+0 HETATM 24 C UNK 0 1.864 -1.067 1.300 0.00 0.00 C+0 HETATM 25 O UNK 0 1.327 -2.326 1.749 0.00 0.00 O+0 HETATM 26 C UNK 0 2.200 -2.937 2.707 0.00 0.00 C+0 HETATM 27 O UNK 0 2.272 -2.172 3.914 0.00 0.00 O+0 HETATM 28 C UNK 0 1.059 -2.173 4.666 0.00 0.00 C+0 HETATM 29 C UNK 0 1.276 -1.257 5.867 0.00 0.00 C+0 HETATM 30 C UNK 0 0.685 -3.599 5.104 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.549 -3.543 5.858 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.751 -4.564 6.736 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.973 -4.317 7.563 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.027 -5.547 6.828 0.00 0.00 O+0 HETATM 35 C UNK 0 0.524 -4.477 3.848 0.00 0.00 C+0 HETATM 36 O UNK 0 0.307 -5.874 4.159 0.00 0.00 O+0 HETATM 37 C UNK 0 1.770 -4.395 2.962 0.00 0.00 C+0 HETATM 38 O UNK 0 2.832 -5.127 3.604 0.00 0.00 O+0 HETATM 39 C UNK 0 2.058 0.420 -0.727 0.00 0.00 C+0 HETATM 40 O UNK 0 3.371 -0.067 -1.022 0.00 0.00 O+0 HETATM 41 C UNK 0 1.383 0.835 -2.034 0.00 0.00 C+0 HETATM 42 O UNK 0 2.159 1.885 -2.640 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.053 1.300 -1.775 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.716 1.500 -3.045 0.00 0.00 O+0 HETATM 45 C UNK 0 -0.766 2.878 -3.419 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.701 3.587 -2.600 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.742 4.986 -2.907 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.682 5.689 -1.918 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.620 7.107 -2.040 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.204 5.202 -4.359 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.201 6.592 -4.706 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.283 4.436 -5.315 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.784 4.573 -6.652 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.214 2.962 -4.900 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.454 2.159 -5.821 0.00 0.00 O+0 HETATM 56 C UNK 0 0.939 2.445 -5.917 0.00 0.00 C+0 HETATM 57 O UNK 0 1.146 3.421 -6.937 0.00 0.00 O+0 HETATM 58 C UNK 0 2.300 3.203 -7.763 0.00 0.00 C+0 HETATM 59 C UNK 0 2.612 4.529 -8.451 0.00 0.00 C+0 HETATM 60 C UNK 0 3.508 2.671 -6.965 0.00 0.00 C+0 HETATM 61 O UNK 0 4.624 2.479 -7.863 0.00 0.00 O+0 HETATM 62 C UNK 0 5.832 2.258 -7.268 0.00 0.00 C+0 HETATM 63 O UNK 0 5.992 2.138 -6.061 0.00 0.00 O+0 HETATM 64 C UNK 0 6.909 2.133 -8.322 0.00 0.00 C+0 HETATM 65 C UNK 0 8.324 2.332 -7.759 0.00 0.00 C+0 HETATM 66 C UNK 0 9.365 1.895 -8.791 0.00 0.00 C+0 HETATM 67 C UNK 0 8.569 3.790 -7.362 0.00 0.00 C+0 HETATM 68 C UNK 0 3.155 1.348 -6.240 0.00 0.00 C+0 HETATM 69 O UNK 0 3.663 1.418 -4.888 0.00 0.00 O+0 HETATM 70 C UNK 0 1.641 1.111 -6.215 0.00 0.00 C+0 HETATM 71 O UNK 0 1.285 0.097 -5.270 0.00 0.00 O+0 HETATM 72 H UNK 0 -3.316 -1.758 -5.256 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.822 -0.076 -5.006 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.537 -0.473 -5.235 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.806 -1.370 -2.878 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.509 -1.775 -3.091 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.432 1.085 -2.811 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.114 0.643 -3.028 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.134 -0.590 -0.894 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.744 1.121 -0.715 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.762 -1.208 -0.553 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.352 -0.331 1.732 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.539 0.929 1.505 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.363 -0.759 1.339 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.175 -2.064 1.402 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.506 -1.315 3.705 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.630 0.026 3.600 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.560 -1.460 3.526 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.573 -1.780 4.941 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.782 -3.484 2.414 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.357 -3.868 4.027 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.938 -3.798 4.836 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.432 -3.599 3.160 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.970 -5.968 4.317 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.625 -5.774 2.594 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.199 -5.681 3.046 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.455 -5.812 4.759 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.994 -7.903 2.612 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.824 -7.324 3.739 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.507 -9.538 4.353 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.761 -8.299 4.286 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.338 -9.051 7.649 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.949 -0.670 -1.603 0.00 0.00 H+0 HETATM 104 H UNK 0 1.125 -1.549 -0.661 0.00 0.00 H+0 HETATM 105 H UNK 0 1.666 -0.316 2.073 0.00 0.00 H+0 HETATM 106 H UNK 0 2.947 -1.168 1.167 0.00 0.00 H+0 HETATM 107 H UNK 0 3.216 -2.967 2.296 0.00 0.00 H+0 HETATM 108 H UNK 0 0.253 -1.736 4.062 0.00 0.00 H+0 HETATM 109 H UNK 0 2.082 -1.634 6.506 0.00 0.00 H+0 HETATM 110 H UNK 0 1.580 -0.259 5.533 0.00 0.00 H+0 HETATM 111 H UNK 0 0.368 -1.156 6.471 0.00 0.00 H+0 HETATM 112 H UNK 0 1.488 -4.000 5.737 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.087 -5.127 8.290 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.866 -3.376 8.108 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.858 -4.292 6.924 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.357 -4.145 3.287 0.00 0.00 H+0 HETATM 117 H UNK 0 0.392 -5.984 5.135 0.00 0.00 H+0 HETATM 118 H UNK 0 1.577 -4.903 2.010 0.00 0.00 H+0 HETATM 119 H UNK 0 2.452 -6.007 3.801 0.00 0.00 H+0 HETATM 120 H UNK 0 2.174 1.298 -0.078 0.00 0.00 H+0 HETATM 121 H UNK 0 3.813 0.647 -1.522 0.00 0.00 H+0 HETATM 122 H UNK 0 1.385 -0.005 -2.738 0.00 0.00 H+0 HETATM 123 H UNK 0 2.654 1.475 -3.388 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.046 2.236 -1.200 0.00 0.00 H+0 HETATM 125 H UNK 0 0.224 3.326 -3.286 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.741 5.418 -2.775 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.719 5.367 -2.066 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.415 5.425 -0.890 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.615 7.312 -3.000 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.234 4.843 -4.487 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.321 6.607 -5.679 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.289 4.899 -5.316 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.212 3.998 -7.201 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.228 2.547 -4.970 0.00 0.00 H+0 HETATM 135 H UNK 0 1.320 2.854 -4.979 0.00 0.00 H+0 HETATM 136 H UNK 0 2.029 2.488 -8.551 0.00 0.00 H+0 HETATM 137 H UNK 0 3.438 4.434 -9.162 0.00 0.00 H+0 HETATM 138 H UNK 0 1.732 4.895 -8.990 0.00 0.00 H+0 HETATM 139 H UNK 0 2.870 5.298 -7.714 0.00 0.00 H+0 HETATM 140 H UNK 0 3.787 3.436 -6.226 0.00 0.00 H+0 HETATM 141 H UNK 0 6.718 2.870 -9.112 0.00 0.00 H+0 HETATM 142 H UNK 0 6.811 1.131 -8.756 0.00 0.00 H+0 HETATM 143 H UNK 0 8.452 1.708 -6.865 0.00 0.00 H+0 HETATM 144 H UNK 0 10.379 2.015 -8.396 0.00 0.00 H+0 HETATM 145 H UNK 0 9.286 2.485 -9.710 0.00 0.00 H+0 HETATM 146 H UNK 0 9.233 0.840 -9.053 0.00 0.00 H+0 HETATM 147 H UNK 0 8.459 4.460 -8.222 0.00 0.00 H+0 HETATM 148 H UNK 0 7.866 4.116 -6.589 0.00 0.00 H+0 HETATM 149 H UNK 0 9.581 3.918 -6.964 0.00 0.00 H+0 HETATM 150 H UNK 0 3.644 0.483 -6.702 0.00 0.00 H+0 HETATM 151 H UNK 0 4.637 1.543 -4.975 0.00 0.00 H+0 HETATM 152 H UNK 0 1.314 0.744 -7.196 0.00 0.00 H+0 HETATM 153 H UNK 0 0.324 0.206 -5.114 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 3 1 75 76 CONECT 3 4 2 77 78 CONECT 4 5 3 79 80 CONECT 5 6 4 20 81 CONECT 6 7 5 82 83 CONECT 7 8 6 84 85 CONECT 8 7 9 86 87 CONECT 9 10 8 88 89 CONECT 10 11 9 90 91 CONECT 11 12 10 92 93 CONECT 12 13 11 94 95 CONECT 13 12 14 96 97 CONECT 14 16 13 15 98 CONECT 15 14 99 CONECT 16 17 14 100 101 CONECT 17 16 19 18 CONECT 18 17 CONECT 19 17 102 CONECT 20 21 5 CONECT 21 43 22 20 103 CONECT 22 23 21 CONECT 23 39 22 24 104 CONECT 24 25 23 105 106 CONECT 25 24 26 CONECT 26 27 37 25 107 CONECT 27 26 28 CONECT 28 27 30 29 108 CONECT 29 28 109 110 111 CONECT 30 28 35 31 112 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 113 114 115 CONECT 34 32 CONECT 35 30 37 36 116 CONECT 36 35 117 CONECT 37 35 26 38 118 CONECT 38 37 119 CONECT 39 41 23 40 120 CONECT 40 39 121 CONECT 41 43 39 42 122 CONECT 42 41 123 CONECT 43 21 41 44 124 CONECT 44 43 45 CONECT 45 54 46 44 125 CONECT 46 47 45 CONECT 47 50 46 48 126 CONECT 48 49 47 127 128 CONECT 49 48 129 CONECT 50 52 47 51 130 CONECT 51 50 131 CONECT 52 54 50 53 132 CONECT 53 52 133 CONECT 54 45 52 55 134 CONECT 55 54 56 CONECT 56 70 57 55 135 CONECT 57 56 58 CONECT 58 57 60 59 136 CONECT 59 58 137 138 139 CONECT 60 68 58 61 140 CONECT 61 62 60 CONECT 62 61 64 63 CONECT 63 62 CONECT 64 62 65 141 142 CONECT 65 64 66 67 143 CONECT 66 65 144 145 146 CONECT 67 65 147 148 149 CONECT 68 60 70 69 150 CONECT 69 68 151 CONECT 70 68 56 71 152 CONECT 71 70 153 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 2 CONECT 77 3 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 5 CONECT 82 6 CONECT 83 6 CONECT 84 7 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 9 CONECT 89 9 CONECT 90 10 CONECT 91 10 CONECT 92 11 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 14 CONECT 99 15 CONECT 100 16 CONECT 101 16 CONECT 102 19 CONECT 103 21 CONECT 104 23 CONECT 105 24 CONECT 106 24 CONECT 107 26 CONECT 108 28 CONECT 109 29 CONECT 110 29 CONECT 111 29 CONECT 112 30 CONECT 113 33 CONECT 114 33 CONECT 115 33 CONECT 116 35 CONECT 117 36 CONECT 118 37 CONECT 119 38 CONECT 120 39 CONECT 121 40 CONECT 122 41 CONECT 123 42 CONECT 124 43 CONECT 125 45 CONECT 126 47 CONECT 127 48 CONECT 128 48 CONECT 129 49 CONECT 130 50 CONECT 131 51 CONECT 132 52 CONECT 133 53 CONECT 134 54 CONECT 135 56 CONECT 136 58 CONECT 137 59 CONECT 138 59 CONECT 139 59 CONECT 140 60 CONECT 141 64 CONECT 142 64 CONECT 143 65 CONECT 144 66 CONECT 145 66 CONECT 146 66 CONECT 147 67 CONECT 148 67 CONECT 149 67 CONECT 150 68 CONECT 151 69 CONECT 152 70 CONECT 153 71 MASTER 0 0 0 0 0 0 0 0 153 0 312 0 END SMILES for NP0032624 (crypthophilic acid C)[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0032624 (crypthophilic acid C)InChI=1S/C47H82O24/c1-7-8-16-27(17-14-12-10-9-11-13-15-26(50)19-30(51)52)66-46-42(35(57)33(55)29(68-46)21-62-44-38(60)36(58)40(23(4)63-44)65-25(6)49)71-47-43(34(56)32(54)28(20-48)67-47)70-45-39(61)37(59)41(24(5)64-45)69-31(53)18-22(2)3/h22-24,26-29,32-48,50,54-61H,7-21H2,1-6H3,(H,51,52)/t23-,24+,26-,27-,28-,29-,32-,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43-,44+,45+,46-,47+/m1/s1 3D Structure for NP0032624 (crypthophilic acid C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H82O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1031.1490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1030.51960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,12R)-12-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5S,6R)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyhexadecanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,12R)-12-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5S,6R)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyhexadecanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H82O24/c1-7-8-16-27(17-14-12-10-9-11-13-15-26(50)19-30(51)52)66-46-42(35(57)33(55)29(68-46)21-62-44-38(60)36(58)40(23(4)63-44)65-25(6)49)71-47-43(34(56)32(54)28(20-48)67-47)70-45-39(61)37(59)41(24(5)64-45)69-31(53)18-22(2)3/h22-24,26-29,32-48,50,54-61H,7-21H2,1-6H3,(H,51,52)/t23-,24+,26-,27-,28-,29-,32-,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43-,44+,45+,46-,47+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PZRZDIVRITXLSX-UIMJSGIXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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