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Showing metabocard for Urodilatin (HMDB0042057)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-13 11:56:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:44:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0042057 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Urodilatin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Urodilatin belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Urodilatin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make urodilatin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Urodilatin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0042057 (Urodilatin)
57320831
Mrv1652304062013092D
244248 0 0 1 0 999 V2000
17.2570 -2.2282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30.2749 -4.6924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.6538 -2.7910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.1223 12.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 12.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7480 9.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1842 14.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1099 17.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1101 8.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6779 9.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5874 7.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3817 5.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2912 3.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6533 2.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0855 1.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3777 0.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2000 -11.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3004 -13.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9950 -1.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2858 -9.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4218 -6.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1306 -0.2387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8247 -15.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.9573 -7.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5911 -3.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8522 -8.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0828 -15.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8516 0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8976 -1.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4179 -14.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5533 -0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3015 -4.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9529 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1529 -14.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9281 -8.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7634 -16.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1634 -13.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.2269 -5.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.8094 -4.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5554 -5.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -3.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -4.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0950 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4008 12.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0236 10.5823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5095 14.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0318 9.7270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0441 13.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1266 15.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5792 8.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3035 6.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1429 14.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3281 14.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5670 4.5380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2336 7.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0073 2.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6369 4.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5174 7.8454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4187 6.4198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2707 0.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.0171 -12.0851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5382 2.5992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.2488 -9.9517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8221 3.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.1195 -13.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2789 -0.5939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6606 -7.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.7766 -10.5407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.2009 -5.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7937 -14.4682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1962 -0.7923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9272 -2.9941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3308 -14.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.2030 -10.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.5632 -11.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6634 -1.0648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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24.9991 -1.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4764 -3.6976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2979 -4.8478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0584 -9.6911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7304 -4.1101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2383 -4.1101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -4.1101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7429 -7.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9844 -3.6976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2049 -11.8715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 -6.5852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.2779 0.2253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1215 -17.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.0879 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8094 -1.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6185 -7.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 -7.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8385 11.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3086 10.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5434 11.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6004 11.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6615 11.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7093 12.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2010 13.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8466 10.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3076 11.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3840 13.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2088 9.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9454 11.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0012 14.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4063 12.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3097 15.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3940 8.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8013 16.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9331 8.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2171 8.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9845 16.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4023 8.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8631 8.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5051 14.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6862 8.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7644 7.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1471 9.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0483 8.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6656 5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4887 5.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2048 5.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9496 6.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1060 3.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7726 6.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2830 3.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9208 4.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4682 3.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0978 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3694 1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0566 7.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1925 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9085 1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9990 3.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0111 -13.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4483 -12.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0937 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8149 -13.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9237 -10.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9666 -14.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6613 -11.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5112 -11.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8128 -13.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5547 0.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4559 -0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3501 -10.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3778 -13.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6198 -8.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0879 -10.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4820 -9.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6411 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3783 -14.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4400 -8.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4496 -5.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6036 -6.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9225 -1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.4025 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5994 -14.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0042057 (Urodilatin)HMDB0042057
RDKit 3D
Urodilatin
478482 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for HMDB0042057 (Urodilatin)
57320831
Mrv1652304062013092D
244248 0 0 1 0 999 V2000
17.2570 -2.2282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30.2749 -4.6924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.6538 -2.7910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.1223 12.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 12.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7480 9.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1842 14.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1099 17.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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18.3777 0.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6500 -1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4008 12.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0236 10.5823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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28.2488 -9.9517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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28.2009 -5.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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26.9272 -2.9941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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32.2030 -10.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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11.6615 11.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7093 12.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2010 13.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8466 10.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3076 11.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2088 9.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9454 11.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3097 15.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.2171 8.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3015 -2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3534 -10.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7373 -11.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8094 -4.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5239 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9404 1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2699 -4.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -4.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5870 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3015 -1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8094 -2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8725 -2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5870 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 -7.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8725 -1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
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20157 2 0 0 0 0
21162 2 0 0 0 0
22165 2 0 0 0 0
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28181 2 0 0 0 0
29182 2 0 0 0 0
30186 2 0 0 0 0
31202 2 0 0 0 0
32203 2 0 0 0 0
33205 2 0 0 0 0
34206 2 0 0 0 0
35216 1 0 0 0 0
36209 2 0 0 0 0
37214 2 0 0 0 0
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40222 2 0 0 0 0
41224 2 0 0 0 0
42226 2 0 0 0 0
43230 1 0 0 0 0
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46235 2 0 0 0 0
47244 1 0 0 0 0
48100 1 0 0 0 0
48103 1 0 0 0 0
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50106 1 0 0 0 0
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51115 1 0 0 0 0
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52122 1 0 0 0 0
53114 1 0 0 0 0
54118 1 0 0 0 0
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55124 1 0 0 0 0
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70152 1 0 0 0 0
70158 1 0 0 0 0
71155 1 0 0 0 0
71162 1 0 0 0 0
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134136 1 0 0 0 0
137139 1 0 0 0 0
137140 1 0 0 0 0
142143 1 0 0 0 0
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143150 1 0 0 0 0
144151 1 0 0 0 0
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145154 1 0 0 0 0
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148153 1 0 0 0 0
153156 1 0 0 0 0
155157 1 0 0 0 0
155160 1 0 0 0 0
158163 1 0 0 0 0
158165 1 0 0 0 0
159166 1 0 0 0 0
160168 1 0 0 0 0
161162 1 0 0 0 0
161164 1 0 0 0 0
164171 1 0 0 0 0
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170175 1 0 0 0 0
172178 1 0 0 0 0
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187189 1 0 0 0 0
188214 1 0 0 0 0
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190195 1 0 0 0 0
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236241 2 0 0 0 0
237241 1 0 0 0 0
238242 1 0 0 0 0
239243 2 0 0 0 0
242244 2 0 0 0 0
243244 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0042057
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CSSCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166)
> <INCHI_KEY>
IUCCYQIEZNQWRS-UHFFFAOYSA-N
> <FORMULA>
C145H234N52O44S3
> <MOLECULAR_WEIGHT>
3505.926
> <EXACT_MASS>
3503.683361186
> <JCHEM_ACCEPTOR_COUNT>
63
> <JCHEM_ATOM_COUNT>
478
> <JCHEM_AVERAGE_POLARIZABILITY>
357.84432252452626
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
60
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-(2-{2-[2-({52-[2-(2-{2-[2-(2-{2-[2-({1-[2-(2-amino-3-hydroxybutanamido)propanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido}-4-methylpentanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-49-benzyl-28-(butan-2-yl)-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl}formamido)-3-carbamoylpropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid
> <ALOGPS_LOGP>
-0.94
> <JCHEM_LOGP>
-29.248052321907984
> <ALOGPS_LOGS>
-4.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
3.7706689733216567
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.133479322154005
> <JCHEM_PKA_STRONGEST_BASIC>
12.676141683684744
> <JCHEM_POLAR_SURFACE_AREA>
1593.119999999999
> <JCHEM_REFRACTIVITY>
930.4253000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
82
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.50e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
urodilatin
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0042057 (Urodilatin)HMDB0042057
RDKit 3D
Urodilatin
478482 0 0 0 0 0 0 0 0999 V2000
-1.4003 -9.4852 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -8.0445 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 -7.1913 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0855 -7.2253 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 -5.7720 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 -5.0175 1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4785 -4.0561 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 -3.0492 2.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -4.0901 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -5.4686 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 -5.4513 2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9556 -5.3389 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 -6.6102 1.4198 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 -6.5616 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8251 -6.0415 0.4802 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3257 -7.1856 -0.8296 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 -3.0110 1.6160 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 -1.8377 2.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 -1.6625 3.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -0.7032 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3554 0.6154 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 0.8171 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6252 2.0516 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -0.1571 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 -0.8487 0.3104 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 -0.0610 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 0.3595 -1.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 0.4520 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 -0.7014 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 -0.3986 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2092 -0.5443 -0.6781 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 -2.2398 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 0.8749 -1.6438 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 2.1773 -2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 2.5948 -3.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 3.1977 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 4.5778 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 5.7288 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1012 7.0505 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 7.5220 -0.8536 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0917 8.5389 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 9.9568 -1.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 8.3514 -1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 3.0925 -2.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7786 3.5908 -2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2993 4.1694 -3.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6777 3.5265 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1359 4.8536 -1.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4445 5.3292 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9039 6.4479 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3250 4.7066 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8438 4.6048 2.5658 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 4.9336 3.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4966 5.6264 4.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3237 4.4553 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0573 3.0887 3.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2696 2.2461 3.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7369 1.5945 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8670 0.7935 2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5913 0.6322 3.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0942 1.2840 4.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9750 2.0688 4.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 5.4184 3.0518 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 5.0989 3.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 5.5985 4.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 4.2637 3.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 2.9637 3.5003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6219 2.6145 4.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7697 3.5922 5.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 1.3241 5.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5499 0.4659 5.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 0.6978 7.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 0.7268 6.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 0.3297 7.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5669 0.8973 8.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9345 -1.1233 6.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -1.9017 8.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 -2.4355 7.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2906 -1.1165 6.7037 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -0.2687 6.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 0.9552 7.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 -0.5240 6.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4666 -1.5426 7.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 -2.9788 7.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7761 -3.3126 5.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9644 -4.1618 5.8883 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9026 -5.5340 5.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0009 -6.2420 5.6018 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7198 -6.2748 5.5896 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3387 0.4108 5.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4816 0.3594 5.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5074 -0.4405 5.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8231 1.2328 3.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0304 0.1402 3.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7364 0.4381 1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2297 -0.8907 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3198 -1.8402 0.7738 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6758 -1.7799 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3578 -0.6654 -1.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2992 -2.9706 -1.2209 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0307 2.3139 3.9742 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 2.8161 4.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 2.3499 5.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8309 4.3465 4.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3128 4.7043 4.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1046 4.5457 5.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0042057 (Urodilatin)HEADER PROTEIN 06-APR-20 NONE TITLE NULL COMPND MOLECULE: 57320831 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-APR-20 0 HETATM 1 S UNK 0 32.213 -4.159 0.000 0.00 0.00 S+0 HETATM 2 S UNK 0 56.513 -8.759 0.000 0.00 0.00 S+0 HETATM 3 S UNK 0 31.087 -5.210 0.000 0.00 0.00 S+0 HETATM 4 O UNK 0 22.628 22.415 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 21.516 24.193 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 23.796 16.986 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 17.144 27.616 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 18.872 31.901 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 24.472 15.603 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 29.265 17.944 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 32.830 13.687 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 28.713 9.961 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 32.277 5.703 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 32.953 4.320 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 28.160 1.978 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 34.305 1.552 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 52.640 -22.173 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 49.094 -25.899 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 31.724 -2.280 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 54.667 -17.446 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 54.921 -12.309 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 35.710 -0.446 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 44.473 -28.157 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 55.920 -13.262 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 53.370 -7.405 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 57.591 -15.341 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 39.355 -28.664 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 40.790 0.364 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 50.209 -3.348 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 34.380 -27.357 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 45.833 -0.645 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 15.496 -9.212 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 11.288 -5.362 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 27.912 -5.362 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 32.019 -26.983 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 25.999 -15.176 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 35.025 -30.916 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 30.172 -24.400 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 19.703 -5.362 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 26.557 -10.063 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 27.257 -20.163 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 23.911 -9.212 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 19.703 -9.982 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 5.747 -6.902 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 7.081 -9.212 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 22.577 -5.362 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 3.080 -2.282 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 19.415 22.549 0.000 0.00 0.00 N+0 HETATM 49 N UNK 0 22.444 19.754 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 19.618 26.619 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 26.193 18.157 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 24.349 24.969 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 20.770 29.475 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 29.081 15.283 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 30.433 12.516 0.000 0.00 0.00 N+0 HETATM 56 N UNK 0 24.533 27.630 0.000 0.00 0.00 N+0 HETATM 57 N UNK 0 26.746 26.140 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 30.925 8.471 0.000 0.00 0.00 N+0 HETATM 59 N UNK 0 35.903 13.474 0.000 0.00 0.00 N+0 HETATM 60 N UNK 0 29.880 4.533 0.000 0.00 0.00 N+0 HETATM 61 N UNK 0 25.456 7.513 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 38.299 14.645 0.000 0.00 0.00 N+0 HETATM 63 N UNK 0 38.115 11.984 0.000 0.00 0.00 N+0 HETATM 64 N UNK 0 30.372 0.488 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 50.432 -22.559 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 25.271 4.852 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 52.731 -18.577 0.000 0.00 0.00 N+0 HETATM 68 N UNK 0 27.668 6.023 0.000 0.00 0.00 N+0 HETATM 69 N UNK 0 46.890 -25.492 0.000 0.00 0.00 N+0 HETATM 70 N UNK 0 34.121 -1.109 0.000 0.00 0.00 N+0 HETATM 71 N UNK 0 53.500 -14.043 0.000 0.00 0.00 N+0 HETATM 72 N UNK 0 57.450 -19.676 0.000 0.00 0.00 N+0 HETATM 73 N UNK 0 52.642 -9.525 0.000 0.00 0.00 N+0 HETATM 74 N UNK 0 42.548 -27.007 0.000 0.00 0.00 N+0 HETATM 75 N UNK 0 37.700 -1.479 0.000 0.00 0.00 N+0 HETATM 76 N UNK 0 50.264 -5.589 0.000 0.00 0.00 N+0 HETATM 77 N UNK 0 37.951 -26.916 0.000 0.00 0.00 N+0 HETATM 78 N UNK 0 60.112 -19.518 0.000 0.00 0.00 N+0 HETATM 79 N UNK 0 58.918 -21.903 0.000 0.00 0.00 N+0 HETATM 80 N UNK 0 53.505 -1.988 0.000 0.00 0.00 N+0 HETATM 81 N UNK 0 42.294 -1.297 0.000 0.00 0.00 N+0 HETATM 82 N UNK 0 33.673 -25.230 0.000 0.00 0.00 N+0 HETATM 83 N UNK 0 46.665 -2.727 0.000 0.00 0.00 N+0 HETATM 84 N UNK 0 13.956 -6.902 0.000 0.00 0.00 N+0 HETATM 85 N UNK 0 28.556 -9.049 0.000 0.00 0.00 N+0 HETATM 86 N UNK 0 28.109 -18.090 0.000 0.00 0.00 N+0 HETATM 87 N UNK 0 18.163 -7.672 0.000 0.00 0.00 N+0 HETATM 88 N UNK 0 26.578 -7.672 0.000 0.00 0.00 N+0 HETATM 89 N UNK 0 9.748 -7.672 0.000 0.00 0.00 N+0 HETATM 90 N UNK 0 27.520 -13.529 0.000 0.00 0.00 N+0 HETATM 91 N UNK 0 22.371 -6.902 0.000 0.00 0.00 N+0 HETATM 92 N UNK 0 30.249 -22.160 0.000 0.00 0.00 N+0 HETATM 93 N UNK 0 9.955 -12.292 0.000 0.00 0.00 N+0 HETATM 94 N UNK 0 54.652 0.421 0.000 0.00 0.00 N+0 HETATM 95 N UNK 0 37.560 -31.745 0.000 0.00 0.00 N+0 HETATM 96 N UNK 0 56.164 -1.777 0.000 0.00 0.00 N+0 HETATM 97 N UNK 0 23.911 -3.052 0.000 0.00 0.00 N+0 HETATM 98 N UNK 0 8.621 -14.602 0.000 0.00 0.00 N+0 HETATM 99 N UNK 0 11.288 -14.602 0.000 0.00 0.00 N+0 HETATM 100 C UNK 0 20.232 21.244 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 19.243 20.063 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 17.814 20.639 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 17.921 22.176 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 21.768 21.137 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 19.991 23.978 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 19.042 25.190 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 23.980 19.647 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 24.841 20.925 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 17.517 24.975 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 24.656 18.263 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 24.165 22.308 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 18.669 27.831 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 25.025 23.586 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 19.245 29.260 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 26.869 16.773 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 18.296 30.473 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 26.008 15.496 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 28.405 16.667 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 16.771 30.258 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 30.618 15.177 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 31.478 16.454 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 25.210 26.246 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 33.014 16.348 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 31.294 13.793 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 33.875 17.625 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 33.690 14.964 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 31.109 11.132 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 32.646 11.025 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 30.249 9.855 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 33.506 12.303 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 30.065 7.194 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 35.042 12.196 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 28.528 7.300 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 27.852 8.684 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 30.741 5.810 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 26.316 8.790 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 30.556 3.149 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 37.439 13.367 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 32.093 3.042 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 29.696 1.872 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 26.131 6.129 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 50.421 -24.801 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 49.370 -23.675 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 31.908 0.382 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 51.921 -24.454 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 52.124 -19.992 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 50.338 -26.273 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 53.501 -20.682 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 51.354 -21.326 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 48.184 -24.657 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 32.769 1.659 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 32.584 -1.002 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 54.787 -19.834 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 52.972 -25.579 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 53.424 -15.581 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 56.164 -20.524 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 53.166 -17.099 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 34.797 -2.492 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 45.506 -26.167 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 54.955 -15.748 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 53.106 -10.994 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 53.393 -12.506 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 33.455 -3.249 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 54.599 -10.617 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 36.218 -1.900 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 44.052 -26.675 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 51.211 -6.804 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 56.155 -14.783 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 52.007 -8.122 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 52.479 -5.931 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 55.020 -9.135 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 41.016 -27.159 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 58.827 -20.366 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 39.220 -1.236 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 52.358 -4.396 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 39.068 0.296 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 53.627 -3.523 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 39.476 -27.129 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 41.077 -28.698 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 36.461 -26.525 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 40.759 -1.176 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 49.181 -4.495 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 35.983 -27.989 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 40.320 1.194 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 47.975 -3.536 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 35.029 -25.960 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 30.093 -6.386 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 37.011 -29.135 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 29.246 -7.672 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 12.622 -7.672 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 56.934 -7.278 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 26.220 -16.884 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 27.733 -16.597 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 25.353 -18.157 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 12.622 -9.212 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 43.804 -1.600 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 16.830 -6.902 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 32.412 -24.345 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 11.288 -9.982 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 41.723 0.559 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 40.168 2.726 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 45.268 -2.078 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 15.496 -7.672 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 16.830 -5.362 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 11.288 -6.902 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 27.912 -6.902 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 54.774 -1.115 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 25.245 -6.902 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 27.535 -15.069 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 25.802 -19.654 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 23.817 -18.043 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 11.288 -11.522 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 21.037 -7.672 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 36.532 -30.599 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 8.415 -6.902 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 31.454 -25.550 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 31.266 -23.317 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 42.974 1.457 0.000 0.00 0.00 C+0 HETATM 219 C UNK 0 41.419 3.624 0.000 0.00 0.00 C+0 HETATM 220 C UNK 0 19.703 -6.902 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 27.687 -11.999 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 28.034 -10.498 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 15.496 -4.592 0.000 0.00 0.00 C+0 HETATM 224 C UNK 0 28.660 -19.528 0.000 0.00 0.00 C+0 HETATM 225 C UNK 0 29.376 -20.891 0.000 0.00 0.00 C+0 HETATM 226 C UNK 0 23.911 -7.672 0.000 0.00 0.00 C+0 HETATM 227 C UNK 0 8.415 -5.362 0.000 0.00 0.00 C+0 HETATM 228 C UNK 0 25.245 -5.362 0.000 0.00 0.00 C+0 HETATM 229 C UNK 0 42.822 2.989 0.000 0.00 0.00 C+0 HETATM 230 C UNK 0 21.037 -9.212 0.000 0.00 0.00 C+0 HETATM 231 C UNK 0 7.081 -4.592 0.000 0.00 0.00 C+0 HETATM 232 C UNK 0 7.081 -7.672 0.000 0.00 0.00 C+0 HETATM 233 C UNK 0 14.162 -5.362 0.000 0.00 0.00 C+0 HETATM 234 C UNK 0 15.496 -3.052 0.000 0.00 0.00 C+0 HETATM 235 C UNK 0 23.911 -4.592 0.000 0.00 0.00 C+0 HETATM 236 C UNK 0 12.829 -4.592 0.000 0.00 0.00 C+0 HETATM 237 C UNK 0 14.162 -2.282 0.000 0.00 0.00 C+0 HETATM 238 C UNK 0 5.747 -5.362 0.000 0.00 0.00 C+0 HETATM 239 C UNK 0 7.081 -3.052 0.000 0.00 0.00 C+0 HETATM 240 C UNK 0 9.955 -13.832 0.000 0.00 0.00 C+0 HETATM 241 C UNK 0 12.829 -3.052 0.000 0.00 0.00 C+0 HETATM 242 C UNK 0 4.414 -4.592 0.000 0.00 0.00 C+0 HETATM 243 C UNK 0 5.747 -2.282 0.000 0.00 0.00 C+0 HETATM 244 C UNK 0 4.414 -3.052 0.000 0.00 0.00 C+0 CONECT 1 3 163 CONECT 2 171 191 CONECT 3 1 187 CONECT 4 104 CONECT 5 105 CONECT 6 110 CONECT 7 112 CONECT 8 116 CONECT 9 117 CONECT 10 118 CONECT 11 124 CONECT 12 129 CONECT 13 135 CONECT 14 139 CONECT 15 140 CONECT 16 151 CONECT 17 149 CONECT 18 150 CONECT 19 152 CONECT 20 157 CONECT 21 162 CONECT 22 165 CONECT 23 166 CONECT 24 168 CONECT 25 169 CONECT 26 168 CONECT 27 178 CONECT 28 181 CONECT 29 182 CONECT 30 186 CONECT 31 202 CONECT 32 203 CONECT 33 205 CONECT 34 206 CONECT 35 216 CONECT 36 209 CONECT 37 214 CONECT 38 217 CONECT 39 220 CONECT 40 222 CONECT 41 224 CONECT 42 226 CONECT 43 230 CONECT 44 232 CONECT 45 232 CONECT 46 235 CONECT 47 244 CONECT 48 100 103 105 CONECT 49 104 107 CONECT 50 106 112 CONECT 51 110 115 CONECT 52 113 122 CONECT 53 114 CONECT 54 118 120 CONECT 55 124 127 CONECT 56 122 CONECT 57 122 CONECT 58 129 131 CONECT 59 132 138 CONECT 60 135 137 CONECT 61 136 141 CONECT 62 138 CONECT 63 138 CONECT 64 140 144 CONECT 65 143 149 CONECT 66 141 CONECT 67 146 157 CONECT 68 141 CONECT 69 150 159 CONECT 70 152 158 CONECT 71 155 162 CONECT 72 156 173 CONECT 73 161 169 CONECT 74 166 172 CONECT 75 165 174 CONECT 76 167 182 CONECT 77 178 180 CONECT 78 173 CONECT 79 173 CONECT 80 177 207 CONECT 81 181 196 CONECT 82 186 198 CONECT 83 185 202 CONECT 84 190 203 CONECT 85 189 222 CONECT 86 193 224 CONECT 87 197 220 CONECT 88 206 208 CONECT 89 205 215 CONECT 90 209 221 CONECT 91 213 226 CONECT 92 217 225 CONECT 93 212 240 CONECT 94 207 CONECT 95 214 CONECT 96 207 CONECT 97 235 CONECT 98 240 CONECT 99 240 CONECT 100 48 101 104 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 48 102 CONECT 104 4 49 100 CONECT 105 5 48 106 CONECT 106 50 105 109 CONECT 107 49 108 110 CONECT 108 107 111 CONECT 109 106 CONECT 110 6 51 107 CONECT 111 108 113 CONECT 112 7 50 114 CONECT 113 52 111 CONECT 114 53 112 116 CONECT 115 51 117 118 CONECT 116 8 114 119 CONECT 117 9 115 CONECT 118 10 54 115 CONECT 119 116 CONECT 120 54 121 124 CONECT 121 120 123 CONECT 122 52 56 57 CONECT 123 121 125 126 CONECT 124 11 55 120 CONECT 125 123 CONECT 126 123 CONECT 127 55 128 129 CONECT 128 127 130 CONECT 129 12 58 127 CONECT 130 128 132 CONECT 131 58 133 135 CONECT 132 59 130 CONECT 133 131 134 CONECT 134 133 136 CONECT 135 13 60 131 CONECT 136 61 134 CONECT 137 60 139 140 CONECT 138 59 62 63 CONECT 139 14 137 CONECT 140 15 64 137 CONECT 141 61 66 68 CONECT 142 143 145 147 CONECT 143 65 142 150 CONECT 144 64 151 152 CONECT 145 142 154 CONECT 146 67 148 149 CONECT 147 142 CONECT 148 146 153 CONECT 149 17 65 146 CONECT 150 18 69 143 CONECT 151 16 144 CONECT 152 19 70 144 CONECT 153 148 156 CONECT 154 145 CONECT 155 71 157 160 CONECT 156 72 153 CONECT 157 20 67 155 CONECT 158 70 163 165 CONECT 159 69 166 CONECT 160 155 168 CONECT 161 73 162 164 CONECT 162 21 71 161 CONECT 163 1 158 CONECT 164 161 171 CONECT 165 22 75 158 CONECT 166 23 74 159 CONECT 167 76 169 170 CONECT 168 24 26 160 CONECT 169 25 73 167 CONECT 170 167 175 CONECT 171 2 164 CONECT 172 74 178 179 CONECT 173 72 78 79 CONECT 174 75 176 181 CONECT 175 170 177 CONECT 176 174 184 CONECT 177 80 175 CONECT 178 27 77 172 CONECT 179 172 CONECT 180 77 183 186 CONECT 181 28 81 174 CONECT 182 29 76 185 CONECT 183 180 188 CONECT 184 176 200 201 CONECT 185 83 182 CONECT 186 30 82 180 CONECT 187 3 189 CONECT 188 183 214 CONECT 189 85 187 206 CONECT 190 84 195 205 CONECT 191 2 CONECT 192 193 194 CONECT 193 86 192 209 CONECT 194 192 210 211 CONECT 195 190 199 CONECT 196 81 202 CONECT 197 87 203 204 CONECT 198 82 216 217 CONECT 199 195 212 CONECT 200 184 218 CONECT 201 184 219 CONECT 202 31 83 196 CONECT 203 32 84 197 CONECT 204 197 223 CONECT 205 33 89 190 CONECT 206 34 88 189 CONECT 207 80 94 96 CONECT 208 88 226 228 CONECT 209 36 90 193 CONECT 210 194 CONECT 211 194 CONECT 212 93 199 CONECT 213 91 220 230 CONECT 214 37 95 188 CONECT 215 89 227 232 CONECT 216 35 198 CONECT 217 38 92 198 CONECT 218 200 229 CONECT 219 201 229 CONECT 220 39 87 213 CONECT 221 90 222 CONECT 222 40 85 221 CONECT 223 204 233 234 CONECT 224 41 86 225 CONECT 225 92 224 CONECT 226 42 91 208 CONECT 227 215 231 CONECT 228 208 235 CONECT 229 218 219 CONECT 230 43 213 CONECT 231 227 238 239 CONECT 232 44 45 215 CONECT 233 223 236 CONECT 234 223 237 CONECT 235 46 97 228 CONECT 236 233 241 CONECT 237 234 241 CONECT 238 231 242 CONECT 239 231 243 CONECT 240 93 98 99 CONECT 241 236 237 CONECT 242 238 244 CONECT 243 239 244 CONECT 244 47 242 243 MASTER 0 0 0 0 0 0 0 0 244 0 496 0 END 3D PDB for HMDB0042057 (Urodilatin)COMPND HMDB0042057 HETATM 1 C1 UNL 1 -1.400 -9.485 1.034 1.00 0.00 C HETATM 2 C2 UNL 1 -0.893 -8.044 0.913 1.00 0.00 C HETATM 3 C3 UNL 1 -1.986 -7.191 0.316 1.00 0.00 C HETATM 4 C4 UNL 1 -3.085 -7.225 1.418 1.00 0.00 C HETATM 5 C5 UNL 1 -1.627 -5.772 0.020 1.00 0.00 C HETATM 6 N1 UNL 1 -1.409 -5.018 1.228 1.00 0.00 N HETATM 7 C6 UNL 1 -0.478 -4.056 1.535 1.00 0.00 C HETATM 8 O1 UNL 1 -0.784 -3.049 2.200 1.00 0.00 O HETATM 9 C7 UNL 1 0.976 -4.090 1.139 1.00 0.00 C HETATM 10 C8 UNL 1 1.394 -5.469 1.709 1.00 0.00 C HETATM 11 C9 UNL 1 2.757 -5.451 2.227 1.00 0.00 C HETATM 12 C10 UNL 1 3.956 -5.339 1.444 1.00 0.00 C HETATM 13 N2 UNL 1 4.712 -6.610 1.420 1.00 0.00 N HETATM 14 C11 UNL 1 5.677 -6.562 0.408 1.00 0.00 C HETATM 15 N3 UNL 1 6.825 -6.041 0.480 1.00 0.00 N HETATM 16 N4 UNL 1 5.326 -7.186 -0.830 1.00 0.00 N HETATM 17 N5 UNL 1 1.771 -3.011 1.616 1.00 0.00 N HETATM 18 C12 UNL 1 1.377 -1.838 2.206 1.00 0.00 C HETATM 19 O2 UNL 1 1.856 -1.662 3.419 1.00 0.00 O HETATM 20 C13 UNL 1 0.546 -0.703 1.808 1.00 0.00 C HETATM 21 C14 UNL 1 1.355 0.615 1.941 1.00 0.00 C HETATM 22 C15 UNL 1 2.300 0.817 0.864 1.00 0.00 C HETATM 23 O3 UNL 1 2.625 2.052 0.610 1.00 0.00 O HETATM 24 O4 UNL 1 2.878 -0.157 0.107 1.00 0.00 O HETATM 25 N6 UNL 1 0.373 -0.849 0.310 1.00 0.00 N HETATM 26 C16 UNL 1 -0.338 -0.061 -0.538 1.00 0.00 C HETATM 27 O5 UNL 1 0.199 0.360 -1.642 1.00 0.00 O HETATM 28 C17 UNL 1 -1.761 0.452 -0.357 1.00 0.00 C HETATM 29 C18 UNL 1 -2.572 -0.701 0.203 1.00 0.00 C HETATM 30 C19 UNL 1 -3.955 -0.399 0.561 1.00 0.00 C HETATM 31 S1 UNL 1 -5.209 -0.544 -0.678 1.00 0.00 S HETATM 32 C20 UNL 1 -5.921 -2.240 -0.666 1.00 0.00 C HETATM 33 N7 UNL 1 -2.226 0.875 -1.644 1.00 0.00 N HETATM 34 C21 UNL 1 -2.434 2.177 -2.141 1.00 0.00 C HETATM 35 O6 UNL 1 -1.720 2.595 -3.131 1.00 0.00 O HETATM 36 C22 UNL 1 -3.417 3.198 -1.673 1.00 0.00 C HETATM 37 C23 UNL 1 -2.779 4.578 -1.852 1.00 0.00 C HETATM 38 C24 UNL 1 -3.647 5.729 -1.396 1.00 0.00 C HETATM 39 C25 UNL 1 -3.101 7.051 -1.652 1.00 0.00 C HETATM 40 N8 UNL 1 -2.039 7.522 -0.854 1.00 0.00 N HETATM 41 C26 UNL 1 -1.092 8.539 -1.164 1.00 0.00 C HETATM 42 N9 UNL 1 -1.322 9.957 -1.041 1.00 0.00 N HETATM 43 N10 UNL 1 0.237 8.351 -1.509 1.00 0.00 N HETATM 44 N11 UNL 1 -4.492 3.092 -2.694 1.00 0.00 N HETATM 45 C27 UNL 1 -5.779 3.591 -2.626 1.00 0.00 C HETATM 46 O7 UNL 1 -6.299 4.169 -3.639 1.00 0.00 O HETATM 47 C28 UNL 1 -6.678 3.526 -1.422 1.00 0.00 C HETATM 48 N12 UNL 1 -7.136 4.854 -1.054 1.00 0.00 N HETATM 49 C29 UNL 1 -7.445 5.329 0.230 1.00 0.00 C HETATM 50 O8 UNL 1 -6.904 6.448 0.607 1.00 0.00 O HETATM 51 C30 UNL 1 -8.325 4.707 1.223 1.00 0.00 C HETATM 52 N13 UNL 1 -7.844 4.605 2.566 1.00 0.00 N HETATM 53 C31 UNL 1 -6.607 4.934 3.132 1.00 0.00 C HETATM 54 O9 UNL 1 -6.497 5.626 4.171 1.00 0.00 O HETATM 55 C32 UNL 1 -5.324 4.455 2.492 1.00 0.00 C HETATM 56 C33 UNL 1 -5.057 3.089 3.105 1.00 0.00 C HETATM 57 C34 UNL 1 -6.270 2.246 3.094 1.00 0.00 C HETATM 58 C35 UNL 1 -6.737 1.595 1.987 1.00 0.00 C HETATM 59 C36 UNL 1 -7.867 0.794 2.013 1.00 0.00 C HETATM 60 C37 UNL 1 -8.591 0.632 3.210 1.00 0.00 C HETATM 61 C38 UNL 1 -8.094 1.284 4.318 1.00 0.00 C HETATM 62 C39 UNL 1 -6.975 2.069 4.306 1.00 0.00 C HETATM 63 N14 UNL 1 -4.323 5.418 3.052 1.00 0.00 N HETATM 64 C40 UNL 1 -3.128 5.099 3.649 1.00 0.00 C HETATM 65 O10 UNL 1 -2.893 5.599 4.815 1.00 0.00 O HETATM 66 C41 UNL 1 -2.052 4.264 3.130 1.00 0.00 C HETATM 67 N15 UNL 1 -1.801 2.964 3.500 1.00 0.00 N HETATM 68 C42 UNL 1 -1.622 2.614 4.954 1.00 0.00 C HETATM 69 O11 UNL 1 -1.770 3.592 5.730 1.00 0.00 O HETATM 70 C43 UNL 1 -1.247 1.324 5.294 1.00 0.00 C HETATM 71 C44 UNL 1 -2.550 0.466 5.960 1.00 0.00 C HETATM 72 O12 UNL 1 -2.140 0.698 7.359 1.00 0.00 O HETATM 73 N16 UNL 1 -0.428 0.727 6.121 1.00 0.00 N HETATM 74 C45 UNL 1 0.330 0.330 7.130 1.00 0.00 C HETATM 75 O13 UNL 1 0.567 0.897 8.283 1.00 0.00 O HETATM 76 C46 UNL 1 0.935 -1.123 6.816 1.00 0.00 C HETATM 77 C47 UNL 1 0.585 -1.902 8.061 1.00 0.00 C HETATM 78 O14 UNL 1 -0.709 -2.435 7.917 1.00 0.00 O HETATM 79 N17 UNL 1 2.291 -1.117 6.704 1.00 0.00 N HETATM 80 C48 UNL 1 3.321 -0.269 6.958 1.00 0.00 C HETATM 81 O15 UNL 1 2.948 0.955 7.443 1.00 0.00 O HETATM 82 C49 UNL 1 4.694 -0.524 6.704 1.00 0.00 C HETATM 83 C50 UNL 1 5.467 -1.543 7.433 1.00 0.00 C HETATM 84 C51 UNL 1 5.190 -2.979 7.039 1.00 0.00 C HETATM 85 C52 UNL 1 5.776 -3.313 5.680 1.00 0.00 C HETATM 86 N18 UNL 1 6.964 -4.162 5.888 1.00 0.00 N HETATM 87 C53 UNL 1 6.903 -5.534 5.666 1.00 0.00 C HETATM 88 N19 UNL 1 8.001 -6.242 5.602 1.00 0.00 N HETATM 89 N20 UNL 1 5.720 -6.275 5.590 1.00 0.00 N HETATM 90 N21 UNL 1 5.339 0.411 5.895 1.00 0.00 N HETATM 91 C54 UNL 1 6.482 0.359 5.235 1.00 0.00 C HETATM 92 O16 UNL 1 7.507 -0.440 5.379 1.00 0.00 O HETATM 93 C55 UNL 1 6.823 1.233 3.991 1.00 0.00 C HETATM 94 C56 UNL 1 7.030 0.140 3.028 1.00 0.00 C HETATM 95 C57 UNL 1 7.736 0.438 1.753 1.00 0.00 C HETATM 96 C58 UNL 1 8.230 -0.891 1.180 1.00 0.00 C HETATM 97 N22 UNL 1 7.320 -1.840 0.774 1.00 0.00 N HETATM 98 C59 UNL 1 6.676 -1.780 -0.480 1.00 0.00 C HETATM 99 N23 UNL 1 6.358 -0.665 -1.008 1.00 0.00 N HETATM 100 N24 UNL 1 6.299 -2.971 -1.221 1.00 0.00 N HETATM 101 N25 UNL 1 6.031 2.314 3.974 1.00 0.00 N HETATM 102 C60 UNL 1 4.808 2.816 4.615 1.00 0.00 C HETATM 103 O17 UNL 1 3.929 2.350 5.190 1.00 0.00 O HETATM 104 C61 UNL 1 4.831 4.346 4.483 1.00 0.00 C HETATM 105 C62 UNL 1 6.313 4.704 4.365 1.00 0.00 C HETATM 106 C63 UNL 1 7.105 4.546 5.617 1.00 0.00 C HETATM 107 C64 UNL 1 8.589 4.528 5.181 1.00 0.00 C HETATM 108 C65 UNL 1 7.073 5.998 6.319 1.00 0.00 C HETATM 109 N26 UNL 1 4.223 4.995 5.483 1.00 0.00 N HETATM 110 C66 UNL 1 2.944 5.251 6.056 1.00 0.00 C HETATM 111 O18 UNL 1 1.947 4.515 5.727 1.00 0.00 O HETATM 112 C67 UNL 1 2.815 6.422 6.895 1.00 0.00 C HETATM 113 C68 UNL 1 2.285 7.258 5.432 1.00 0.00 C HETATM 114 O19 UNL 1 3.375 7.781 4.880 1.00 0.00 O HETATM 115 N27 UNL 1 1.684 6.816 7.570 1.00 0.00 N HETATM 116 C69 UNL 1 0.360 6.703 7.138 1.00 0.00 C HETATM 117 O20 UNL 1 0.008 5.978 6.167 1.00 0.00 O HETATM 118 C70 UNL 1 -0.788 7.457 7.789 1.00 0.00 C HETATM 119 C71 UNL 1 -0.288 8.661 8.521 1.00 0.00 C HETATM 120 C72 UNL 1 0.063 8.300 9.957 1.00 0.00 C HETATM 121 C73 UNL 1 -1.383 8.420 10.626 1.00 0.00 C HETATM 122 N28 UNL 1 -1.453 7.617 11.755 1.00 0.00 N HETATM 123 C74 UNL 1 -2.685 7.446 12.502 1.00 0.00 C HETATM 124 N29 UNL 1 -2.540 6.893 13.689 1.00 0.00 N HETATM 125 N30 UNL 1 -3.971 7.668 12.058 1.00 0.00 N HETATM 126 N31 UNL 1 -1.758 6.593 8.340 1.00 0.00 N HETATM 127 C75 UNL 1 -3.081 6.364 7.981 1.00 0.00 C HETATM 128 O21 UNL 1 -3.607 7.082 7.093 1.00 0.00 O HETATM 129 C76 UNL 1 -3.940 5.311 8.566 1.00 0.00 C HETATM 130 C77 UNL 1 -5.233 5.799 9.125 1.00 0.00 C HETATM 131 C78 UNL 1 -5.605 4.735 10.144 1.00 0.00 C HETATM 132 C79 UNL 1 -4.353 4.022 10.480 1.00 0.00 C HETATM 133 N32 UNL 1 -3.327 4.438 9.502 1.00 0.00 N HETATM 134 C80 UNL 1 -2.001 3.998 9.651 1.00 0.00 C HETATM 135 O22 UNL 1 -1.265 3.825 8.612 1.00 0.00 O HETATM 136 C81 UNL 1 -1.331 3.704 10.929 1.00 0.00 C HETATM 137 C82 UNL 1 0.258 4.204 10.518 1.00 0.00 C HETATM 138 N33 UNL 1 -0.900 2.348 10.965 1.00 0.00 N HETATM 139 C83 UNL 1 0.035 1.991 11.952 1.00 0.00 C HETATM 140 O23 UNL 1 0.407 2.711 12.867 1.00 0.00 O HETATM 141 C84 UNL 1 0.657 0.601 11.838 1.00 0.00 C HETATM 142 N34 UNL 1 0.739 0.005 13.090 1.00 0.00 N HETATM 143 C85 UNL 1 2.113 1.036 11.394 1.00 0.00 C HETATM 144 C86 UNL 1 3.013 -0.152 11.628 1.00 0.00 C HETATM 145 O24 UNL 1 2.484 2.049 12.298 1.00 0.00 O HETATM 146 C87 UNL 1 -1.834 4.469 1.631 1.00 0.00 C HETATM 147 S2 UNL 1 -0.296 3.651 1.146 1.00 0.00 S HETATM 148 S3 UNL 1 0.831 4.835 -0.165 1.00 0.00 S HETATM 149 C88 UNL 1 1.003 3.962 -1.836 1.00 0.00 C HETATM 150 C89 UNL 1 2.332 4.013 -2.278 1.00 0.00 C HETATM 151 C90 UNL 1 3.245 3.034 -2.855 1.00 0.00 C HETATM 152 O25 UNL 1 4.432 2.880 -2.493 1.00 0.00 O HETATM 153 N35 UNL 1 2.754 2.264 -3.937 1.00 0.00 N HETATM 154 C91 UNL 1 3.705 1.603 -4.803 1.00 0.00 C HETATM 155 C92 UNL 1 3.565 2.281 -6.160 1.00 0.00 C HETATM 156 C93 UNL 1 4.852 2.633 -6.746 1.00 0.00 C HETATM 157 N36 UNL 1 5.324 2.315 -8.027 1.00 0.00 N HETATM 158 O26 UNL 1 5.632 3.319 -5.951 1.00 0.00 O HETATM 159 C94 UNL 1 4.073 0.257 -4.727 1.00 0.00 C HETATM 160 O27 UNL 1 4.900 -0.318 -3.958 1.00 0.00 O HETATM 161 N37 UNL 1 3.412 -0.657 -5.627 1.00 0.00 N HETATM 162 C95 UNL 1 3.631 -2.002 -5.766 1.00 0.00 C HETATM 163 C96 UNL 1 4.853 -2.227 -6.768 1.00 0.00 C HETATM 164 O28 UNL 1 6.037 -2.011 -6.178 1.00 0.00 O HETATM 165 C97 UNL 1 2.696 -2.882 -6.397 1.00 0.00 C HETATM 166 O29 UNL 1 2.035 -2.568 -7.408 1.00 0.00 O HETATM 167 N38 UNL 1 2.500 -4.219 -5.811 1.00 0.00 N HETATM 168 C98 UNL 1 1.699 -5.118 -6.453 1.00 0.00 C HETATM 169 C99 UNL 1 0.305 -5.341 -6.079 1.00 0.00 C HETATM 170 CA0 UNL 1 -0.505 -6.163 -7.086 1.00 0.00 C HETATM 171 CA1 UNL 1 -1.843 -6.170 -6.840 1.00 0.00 C HETATM 172 CA2 UNL 1 -2.772 -6.723 -7.680 1.00 0.00 C HETATM 173 CA3 UNL 1 -2.243 -7.358 -8.856 1.00 0.00 C HETATM 174 CA4 UNL 1 -0.898 -7.348 -9.103 1.00 0.00 C HETATM 175 CA5 UNL 1 -0.011 -6.733 -8.192 1.00 0.00 C HETATM 176 CA6 UNL 1 2.356 -6.515 -6.722 1.00 0.00 C HETATM 177 O30 UNL 1 3.319 -6.642 -7.474 1.00 0.00 O HETATM 178 N39 UNL 1 1.800 -7.531 -5.984 1.00 0.00 N HETATM 179 CA7 UNL 1 1.507 -8.860 -5.700 1.00 0.00 C HETATM 180 CA8 UNL 1 2.598 -9.828 -5.913 1.00 0.00 C HETATM 181 CA9 UNL 1 2.772 -10.193 -7.404 1.00 0.00 C HETATM 182 CB0 UNL 1 1.554 -11.060 -7.725 1.00 0.00 C HETATM 183 N40 UNL 1 1.482 -11.415 -9.083 1.00 0.00 N HETATM 184 CB1 UNL 1 1.103 -10.510 -10.128 1.00 0.00 C HETATM 185 N41 UNL 1 1.786 -9.437 -10.254 1.00 0.00 N HETATM 186 N42 UNL 1 -0.035 -10.802 -10.895 1.00 0.00 N HETATM 187 CB2 UNL 1 0.591 -9.030 -4.590 1.00 0.00 C HETATM 188 O31 UNL 1 0.947 -8.860 -3.331 1.00 0.00 O HETATM 189 N43 UNL 1 -0.799 -9.291 -4.883 1.00 0.00 N HETATM 190 CB3 UNL 1 -1.667 -9.289 -3.765 1.00 0.00 C HETATM 191 CB4 UNL 1 -3.122 -9.516 -4.168 1.00 0.00 C HETATM 192 CB5 UNL 1 -4.155 -9.106 -3.203 1.00 0.00 C HETATM 193 CB6 UNL 1 -4.257 -9.370 -1.931 1.00 0.00 C HETATM 194 CB7 UNL 1 -5.289 -8.899 -1.201 1.00 0.00 C HETATM 195 CB8 UNL 1 -6.281 -8.156 -1.686 1.00 0.00 C HETATM 196 O32 UNL 1 -7.384 -7.667 -0.968 1.00 0.00 O HETATM 197 CB9 UNL 1 -6.189 -7.863 -3.081 1.00 0.00 C HETATM 198 CC0 UNL 1 -5.145 -8.286 -3.796 1.00 0.00 C HETATM 199 CC1 UNL 1 -1.192 -10.689 -3.174 1.00 0.00 C HETATM 200 O33 UNL 1 -1.188 -11.608 -4.013 1.00 0.00 O HETATM 201 O34 UNL 1 -0.846 -10.810 -1.907 1.00 0.00 O HETATM 202 N44 UNL 1 2.590 5.028 -3.426 1.00 0.00 N HETATM 203 CC2 UNL 1 1.639 5.571 -4.249 1.00 0.00 C HETATM 204 O35 UNL 1 1.700 6.844 -4.410 1.00 0.00 O HETATM 205 CC3 UNL 1 0.540 4.924 -5.011 1.00 0.00 C HETATM 206 N45 UNL 1 -0.740 5.604 -4.903 1.00 0.00 N HETATM 207 CC4 UNL 1 -1.710 5.764 -5.891 1.00 0.00 C HETATM 208 O36 UNL 1 -2.890 5.282 -5.659 1.00 0.00 O HETATM 209 CC5 UNL 1 -1.610 6.426 -7.219 1.00 0.00 C HETATM 210 CC6 UNL 1 -1.336 7.922 -6.963 1.00 0.00 C HETATM 211 CC7 UNL 1 -2.349 8.480 -6.012 1.00 0.00 C HETATM 212 CC8 UNL 1 -3.767 8.536 -6.419 1.00 0.00 C HETATM 213 CC9 UNL 1 -1.889 9.749 -5.373 1.00 0.00 C HETATM 214 N46 UNL 1 -2.579 6.136 -8.165 1.00 0.00 N HETATM 215 CD0 UNL 1 -2.649 5.081 -9.076 1.00 0.00 C HETATM 216 O37 UNL 1 -2.902 5.285 -10.317 1.00 0.00 O HETATM 217 CD1 UNL 1 -2.445 3.615 -8.769 1.00 0.00 C HETATM 218 N47 UNL 1 -3.567 2.939 -9.422 1.00 0.00 N HETATM 219 CD2 UNL 1 -4.487 2.059 -8.848 1.00 0.00 C HETATM 220 O38 UNL 1 -5.747 2.292 -8.904 1.00 0.00 O HETATM 221 CD3 UNL 1 -4.124 0.813 -8.144 1.00 0.00 C HETATM 222 CD4 UNL 1 -5.231 -0.223 -8.225 1.00 0.00 C HETATM 223 O39 UNL 1 -6.457 0.330 -8.130 1.00 0.00 O HETATM 224 N48 UNL 1 -2.845 0.295 -8.569 1.00 0.00 N HETATM 225 CD5 UNL 1 -2.549 -0.972 -9.058 1.00 0.00 C HETATM 226 O40 UNL 1 -2.228 -1.127 -10.297 1.00 0.00 O HETATM 227 CD6 UNL 1 -2.520 -2.269 -8.283 1.00 0.00 C HETATM 228 CD7 UNL 1 -2.666 -3.415 -9.206 1.00 0.00 C HETATM 229 CD8 UNL 1 -3.988 -3.647 -9.844 1.00 0.00 C HETATM 230 CD9 UNL 1 -3.854 -4.698 -10.897 1.00 0.00 C HETATM 231 N49 UNL 1 -4.689 -5.813 -11.071 1.00 0.00 N HETATM 232 O41 UNL 1 -2.882 -4.561 -11.710 1.00 0.00 O HETATM 233 N50 UNL 1 -1.257 -2.269 -7.587 1.00 0.00 N HETATM 234 CE0 UNL 1 -1.090 -1.796 -6.267 1.00 0.00 C HETATM 235 O42 UNL 1 -0.227 -0.870 -6.025 1.00 0.00 O HETATM 236 CE1 UNL 1 -1.829 -2.253 -5.062 1.00 0.00 C HETATM 237 CE2 UNL 1 -2.965 -1.317 -4.773 1.00 0.00 C HETATM 238 N51 UNL 1 -0.894 -2.158 -3.915 1.00 0.00 N HETATM 239 CE3 UNL 1 -0.352 -3.232 -3.225 1.00 0.00 C HETATM 240 O43 UNL 1 0.863 -3.122 -2.809 1.00 0.00 O HETATM 241 CE4 UNL 1 -1.060 -4.495 -2.935 1.00 0.00 C HETATM 242 N52 UNL 1 -2.099 -4.254 -1.981 1.00 0.00 N HETATM 243 CE5 UNL 1 -2.516 -5.078 -0.913 1.00 0.00 C HETATM 244 O44 UNL 1 -3.773 -5.249 -0.720 1.00 0.00 O HETATM 245 H1 UNL 1 -2.177 -9.690 0.275 1.00 0.00 H HETATM 246 H2 UNL 1 -1.777 -9.771 2.006 1.00 0.00 H HETATM 247 H3 UNL 1 -0.491 -10.124 0.814 1.00 0.00 H HETATM 248 H4 UNL 1 -0.741 -7.733 1.966 1.00 0.00 H HETATM 249 H5 UNL 1 0.032 -7.996 0.302 1.00 0.00 H HETATM 250 H6 UNL 1 -2.408 -7.681 -0.576 1.00 0.00 H HETATM 251 H7 UNL 1 -3.760 -6.370 1.335 1.00 0.00 H HETATM 252 H8 UNL 1 -2.509 -7.172 2.381 1.00 0.00 H HETATM 253 H9 UNL 1 -3.597 -8.161 1.374 1.00 0.00 H HETATM 254 H10 UNL 1 -0.601 -5.825 -0.527 1.00 0.00 H HETATM 255 H11 UNL 1 -2.162 -5.275 1.998 1.00 0.00 H HETATM 256 H12 UNL 1 1.051 -4.153 0.040 1.00 0.00 H HETATM 257 H13 UNL 1 0.640 -5.886 2.282 1.00 0.00 H HETATM 258 H14 UNL 1 1.470 -6.151 0.739 1.00 0.00 H HETATM 259 H15 UNL 1 2.800 -4.660 3.122 1.00 0.00 H HETATM 260 H16 UNL 1 2.848 -6.400 2.869 1.00 0.00 H HETATM 261 H17 UNL 1 3.775 -5.073 0.346 1.00 0.00 H HETATM 262 H18 UNL 1 4.683 -4.571 1.865 1.00 0.00 H HETATM 263 H19 UNL 1 4.482 -7.420 1.974 1.00 0.00 H HETATM 264 H20 UNL 1 7.585 -5.990 -0.204 1.00 0.00 H HETATM 265 H21 UNL 1 5.051 -6.581 -1.591 1.00 0.00 H HETATM 266 H22 UNL 1 5.283 -8.200 -0.817 1.00 0.00 H HETATM 267 H23 UNL 1 2.834 -3.191 1.517 1.00 0.00 H HETATM 268 H24 UNL 1 -0.387 -0.519 2.309 1.00 0.00 H HETATM 269 H25 UNL 1 2.155 0.292 2.819 1.00 0.00 H HETATM 270 H26 UNL 1 0.906 1.420 2.444 1.00 0.00 H HETATM 271 H27 UNL 1 3.812 -0.446 0.190 1.00 0.00 H HETATM 272 H28 UNL 1 0.906 -1.667 -0.073 1.00 0.00 H HETATM 273 H29 UNL 1 -1.799 1.240 0.432 1.00 0.00 H HETATM 274 H30 UNL 1 -2.621 -1.382 -0.789 1.00 0.00 H HETATM 275 H31 UNL 1 -2.019 -1.359 0.841 1.00 0.00 H HETATM 276 H32 UNL 1 -4.226 -1.023 1.473 1.00 0.00 H HETATM 277 H33 UNL 1 -3.915 0.695 0.953 1.00 0.00 H HETATM 278 H34 UNL 1 -5.507 -2.804 -1.468 1.00 0.00 H HETATM 279 H35 UNL 1 -5.817 -2.677 0.368 1.00 0.00 H HETATM 280 H36 UNL 1 -7.033 -2.052 -0.781 1.00 0.00 H HETATM 281 H37 UNL 1 -2.379 0.072 -2.317 1.00 0.00 H HETATM 282 H38 UNL 1 -3.826 3.025 -0.683 1.00 0.00 H HETATM 283 H39 UNL 1 -1.818 4.613 -1.401 1.00 0.00 H HETATM 284 H40 UNL 1 -2.717 4.656 -2.976 1.00 0.00 H HETATM 285 H41 UNL 1 -4.653 5.605 -1.816 1.00 0.00 H HETATM 286 H42 UNL 1 -3.766 5.639 -0.236 1.00 0.00 H HETATM 287 H43 UNL 1 -3.994 7.761 -1.619 1.00 0.00 H HETATM 288 H44 UNL 1 -2.799 7.108 -2.779 1.00 0.00 H HETATM 289 H45 UNL 1 -1.988 7.063 0.139 1.00 0.00 H HETATM 290 H46 UNL 1 -1.805 10.487 -0.867 1.00 0.00 H HETATM 291 H47 UNL 1 0.893 8.946 -0.942 1.00 0.00 H HETATM 292 H48 UNL 1 0.652 7.565 -2.107 1.00 0.00 H HETATM 293 H49 UNL 1 -4.243 2.577 -3.602 1.00 0.00 H HETATM 294 H50 UNL 1 -7.572 2.962 -1.760 1.00 0.00 H HETATM 295 H51 UNL 1 -6.087 3.041 -0.660 1.00 0.00 H HETATM 296 H52 UNL 1 -7.214 5.512 -1.884 1.00 0.00 H HETATM 297 H53 UNL 1 -8.797 3.756 0.853 1.00 0.00 H HETATM 298 H54 UNL 1 -9.230 5.409 1.307 1.00 0.00 H HETATM 299 H55 UNL 1 -8.569 4.219 3.254 1.00 0.00 H HETATM 300 H56 UNL 1 -5.271 4.437 1.447 1.00 0.00 H HETATM 301 H57 UNL 1 -4.329 2.594 2.379 1.00 0.00 H HETATM 302 H58 UNL 1 -4.665 3.200 4.087 1.00 0.00 H HETATM 303 H59 UNL 1 -6.267 1.689 1.005 1.00 0.00 H HETATM 304 H60 UNL 1 -8.221 0.320 1.114 1.00 0.00 H HETATM 305 H61 UNL 1 -9.475 0.018 3.234 1.00 0.00 H HETATM 306 H62 UNL 1 -8.691 1.156 5.256 1.00 0.00 H HETATM 307 H63 UNL 1 -6.600 2.589 5.157 1.00 0.00 H HETATM 308 H64 UNL 1 -4.634 6.425 2.978 1.00 0.00 H HETATM 309 H65 UNL 1 -1.049 4.797 3.568 1.00 0.00 H HETATM 310 H66 UNL 1 -1.733 2.134 2.833 1.00 0.00 H HETATM 311 H67 UNL 1 -1.379 0.758 4.277 1.00 0.00 H HETATM 312 H68 UNL 1 -2.158 -0.531 5.782 1.00 0.00 H HETATM 313 H69 UNL 1 -3.386 0.861 5.742 1.00 0.00 H HETATM 314 H70 UNL 1 -2.523 -0.017 7.860 1.00 0.00 H HETATM 315 H71 UNL 1 0.692 0.726 5.337 1.00 0.00 H HETATM 316 H72 UNL 1 0.302 -1.389 5.982 1.00 0.00 H HETATM 317 H73 UNL 1 0.385 -1.059 8.827 1.00 0.00 H HETATM 318 H74 UNL 1 1.356 -2.478 8.463 1.00 0.00 H HETATM 319 H75 UNL 1 -0.497 -3.475 7.975 1.00 0.00 H HETATM 320 H76 UNL 1 2.602 -2.103 6.193 1.00 0.00 H HETATM 321 H77 UNL 1 4.465 -1.321 5.628 1.00 0.00 H HETATM 322 H78 UNL 1 5.064 -1.496 8.508 1.00 0.00 H HETATM 323 H79 UNL 1 6.530 -1.352 7.514 1.00 0.00 H HETATM 324 H80 UNL 1 4.176 -3.331 7.086 1.00 0.00 H HETATM 325 H81 UNL 1 5.824 -3.558 7.773 1.00 0.00 H HETATM 326 H82 UNL 1 6.166 -2.418 5.185 1.00 0.00 H HETATM 327 H83 UNL 1 5.078 -3.811 5.000 1.00 0.00 H HETATM 328 H84 UNL 1 7.880 -3.648 6.101 1.00 0.00 H HETATM 329 H85 UNL 1 8.008 -7.231 5.565 1.00 0.00 H HETATM 330 H86 UNL 1 5.588 -7.061 4.904 1.00 0.00 H HETATM 331 H87 UNL 1 4.877 -6.055 6.151 1.00 0.00 H HETATM 332 H88 UNL 1 4.911 1.399 5.995 1.00 0.00 H HETATM 333 H89 UNL 1 7.896 1.570 4.260 1.00 0.00 H HETATM 334 H90 UNL 1 7.326 -0.810 3.456 1.00 0.00 H HETATM 335 H91 UNL 1 5.935 -0.178 2.639 1.00 0.00 H HETATM 336 H92 UNL 1 7.250 1.044 1.030 1.00 0.00 H HETATM 337 H93 UNL 1 8.727 0.970 2.081 1.00 0.00 H HETATM 338 H94 UNL 1 8.853 -0.547 0.270 1.00 0.00 H HETATM 339 H95 UNL 1 9.057 -1.285 1.841 1.00 0.00 H HETATM 340 H96 UNL 1 7.082 -2.668 1.422 1.00 0.00 H HETATM 341 H97 UNL 1 5.970 -0.579 -1.914 1.00 0.00 H HETATM 342 H98 UNL 1 6.829 -3.237 -2.111 1.00 0.00 H HETATM 343 H99 UNL 1 5.597 -3.634 -0.872 1.00 0.00 H HETATM 344 HA0 UNL 1 6.184 2.964 3.029 1.00 0.00 H HETATM 345 HA1 UNL 1 4.283 4.545 3.562 1.00 0.00 H HETATM 346 HA2 UNL 1 6.304 5.758 3.997 1.00 0.00 H HETATM 347 HA3 UNL 1 6.755 4.031 3.608 1.00 0.00 H HETATM 348 HA4 UNL 1 6.903 3.848 6.358 1.00 0.00 H HETATM 349 HA5 UNL 1 9.123 3.829 5.886 1.00 0.00 H HETATM 350 HA6 UNL 1 8.609 4.000 4.206 1.00 0.00 H HETATM 351 HA7 UNL 1 9.021 5.505 5.098 1.00 0.00 H HETATM 352 HA8 UNL 1 7.458 5.814 7.323 1.00 0.00 H HETATM 353 HA9 UNL 1 7.812 6.605 5.702 1.00 0.00 H HETATM 354 HB0 UNL 1 6.163 6.525 6.207 1.00 0.00 H HETATM 355 HB1 UNL 1 4.984 5.333 6.278 1.00 0.00 H HETATM 356 HB2 UNL 1 3.748 7.025 6.908 1.00 0.00 H HETATM 357 HB3 UNL 1 1.457 7.745 5.695 1.00 0.00 H HETATM 358 HB4 UNL 1 1.981 6.286 4.854 1.00 0.00 H HETATM 359 HB5 UNL 1 3.111 8.837 4.840 1.00 0.00 H HETATM 360 HB6 UNL 1 1.831 7.229 8.558 1.00 0.00 H HETATM 361 HB7 UNL 1 -1.309 7.908 6.857 1.00 0.00 H HETATM 362 HB8 UNL 1 -1.045 9.442 8.500 1.00 0.00 H HETATM 363 HB9 UNL 1 0.640 9.004 7.983 1.00 0.00 H HETATM 364 HC0 UNL 1 0.359 7.263 10.155 1.00 0.00 H HETATM 365 HC1 UNL 1 0.696 9.028 10.395 1.00 0.00 H HETATM 366 HC2 UNL 1 -2.137 8.623 9.901 1.00 0.00 H HETATM 367 HC3 UNL 1 -1.273 9.510 11.118 1.00 0.00 H HETATM 368 HC4 UNL 1 -0.565 7.137 12.068 1.00 0.00 H HETATM 369 HC5 UNL 1 -3.302 6.766 14.299 1.00 0.00 H HETATM 370 HC6 UNL 1 -4.269 8.661 11.864 1.00 0.00 H HETATM 371 HC7 UNL 1 -4.681 6.944 11.937 1.00 0.00 H HETATM 372 HC8 UNL 1 -1.458 6.097 9.233 1.00 0.00 H HETATM 373 HC9 UNL 1 -4.256 4.706 7.628 1.00 0.00 H HETATM 374 HD0 UNL 1 -6.030 5.801 8.320 1.00 0.00 H HETATM 375 HD1 UNL 1 -5.244 6.755 9.641 1.00 0.00 H HETATM 376 HD2 UNL 1 -6.028 5.178 11.064 1.00 0.00 H HETATM 377 HD3 UNL 1 -6.413 4.041 9.745 1.00 0.00 H HETATM 378 HD4 UNL 1 -4.586 2.901 10.191 1.00 0.00 H HETATM 379 HD5 UNL 1 -4.024 3.975 11.494 1.00 0.00 H HETATM 380 HD6 UNL 1 -1.456 4.344 11.733 1.00 0.00 H HETATM 381 HD7 UNL 1 0.729 4.288 11.447 1.00 0.00 H HETATM 382 HD8 UNL 1 0.149 4.910 9.764 1.00 0.00 H HETATM 383 HD9 UNL 1 0.519 3.221 9.972 1.00 0.00 H HETATM 384 HE0 UNL 1 -1.303 1.655 10.275 1.00 0.00 H HETATM 385 HE1 UNL 1 0.173 0.076 11.052 1.00 0.00 H HETATM 386 HE2 UNL 1 1.298 -0.916 13.050 1.00 0.00 H HETATM 387 HE3 UNL 1 1.139 0.583 13.825 1.00 0.00 H HETATM 388 HE4 UNL 1 2.128 1.361 10.387 1.00 0.00 H HETATM 389 HE5 UNL 1 2.529 -1.064 11.251 1.00 0.00 H HETATM 390 HE6 UNL 1 3.959 0.015 11.062 1.00 0.00 H HETATM 391 HE7 UNL 1 3.319 -0.196 12.707 1.00 0.00 H HETATM 392 HE8 UNL 1 2.843 2.833 11.800 1.00 0.00 H HETATM 393 HE9 UNL 1 -1.731 5.548 1.531 1.00 0.00 H HETATM 394 HF0 UNL 1 -2.672 3.991 1.099 1.00 0.00 H HETATM 395 HF1 UNL 1 0.333 4.655 -2.452 1.00 0.00 H HETATM 396 HF2 UNL 1 0.434 3.046 -1.726 1.00 0.00 H HETATM 397 HF3 UNL 1 2.949 4.571 -1.446 1.00 0.00 H HETATM 398 HF4 UNL 1 1.770 2.185 -4.220 1.00 0.00 H HETATM 399 HF5 UNL 1 4.714 2.189 -4.407 1.00 0.00 H HETATM 400 HF6 UNL 1 2.891 3.128 -6.078 1.00 0.00 H HETATM 401 HF7 UNL 1 3.073 1.531 -6.853 1.00 0.00 H HETATM 402 HF8 UNL 1 5.423 1.341 -8.358 1.00 0.00 H HETATM 403 HF9 UNL 1 5.579 3.160 -8.645 1.00 0.00 H HETATM 404 HG0 UNL 1 2.610 -0.201 -6.177 1.00 0.00 H HETATM 405 HG1 UNL 1 4.064 -2.465 -4.816 1.00 0.00 H HETATM 406 HG2 UNL 1 4.717 -3.164 -7.269 1.00 0.00 H HETATM 407 HG3 UNL 1 4.595 -1.411 -7.551 1.00 0.00 H HETATM 408 HG4 UNL 1 6.543 -2.933 -6.139 1.00 0.00 H HETATM 409 HG5 UNL 1 3.038 -4.374 -4.898 1.00 0.00 H HETATM 410 HG6 UNL 1 1.686 -4.765 -7.609 1.00 0.00 H HETATM 411 HG7 UNL 1 0.282 -6.051 -5.193 1.00 0.00 H HETATM 412 HG8 UNL 1 -0.216 -4.427 -5.882 1.00 0.00 H HETATM 413 HG9 UNL 1 -2.291 -5.647 -5.976 1.00 0.00 H HETATM 414 HH0 UNL 1 -3.800 -6.775 -7.536 1.00 0.00 H HETATM 415 HH1 UNL 1 -2.941 -7.815 -9.535 1.00 0.00 H HETATM 416 HH2 UNL 1 -0.564 -7.854 -9.999 1.00 0.00 H HETATM 417 HH3 UNL 1 0.984 -6.780 -8.482 1.00 0.00 H HETATM 418 HH4 UNL 1 1.560 -6.951 -4.924 1.00 0.00 H HETATM 419 HH5 UNL 1 0.791 -9.187 -6.666 1.00 0.00 H HETATM 420 HH6 UNL 1 3.617 -9.428 -5.568 1.00 0.00 H HETATM 421 HH7 UNL 1 2.521 -10.792 -5.342 1.00 0.00 H HETATM 422 HH8 UNL 1 2.884 -9.370 -8.060 1.00 0.00 H HETATM 423 HH9 UNL 1 3.626 -10.885 -7.430 1.00 0.00 H HETATM 424 HI0 UNL 1 1.738 -12.019 -7.136 1.00 0.00 H HETATM 425 HI1 UNL 1 0.649 -10.581 -7.363 1.00 0.00 H HETATM 426 HI2 UNL 1 1.783 -12.387 -9.423 1.00 0.00 H HETATM 427 HI3 UNL 1 1.486 -8.675 -10.946 1.00 0.00 H HETATM 428 HI4 UNL 1 -0.730 -11.522 -10.600 1.00 0.00 H HETATM 429 HI5 UNL 1 -0.244 -10.344 -11.817 1.00 0.00 H HETATM 430 HI6 UNL 1 -1.097 -9.385 -5.849 1.00 0.00 H HETATM 431 HI7 UNL 1 -1.403 -8.574 -3.043 1.00 0.00 H HETATM 432 HI8 UNL 1 -3.309 -9.286 -5.241 1.00 0.00 H HETATM 433 HI9 UNL 1 -3.256 -10.693 -4.207 1.00 0.00 H HETATM 434 HJ0 UNL 1 -3.427 -9.885 -1.431 1.00 0.00 H HETATM 435 HJ1 UNL 1 -5.321 -9.042 -0.087 1.00 0.00 H HETATM 436 HJ2 UNL 1 -7.435 -6.776 -0.546 1.00 0.00 H HETATM 437 HJ3 UNL 1 -7.025 -7.278 -3.564 1.00 0.00 H HETATM 438 HJ4 UNL 1 -5.128 -8.086 -4.852 1.00 0.00 H HETATM 439 HJ5 UNL 1 -1.274 -11.395 -1.230 1.00 0.00 H HETATM 440 HJ6 UNL 1 3.623 5.180 -3.529 1.00 0.00 H HETATM 441 HJ7 UNL 1 0.800 5.007 -6.115 1.00 0.00 H HETATM 442 HJ8 UNL 1 0.430 3.847 -4.788 1.00 0.00 H HETATM 443 HJ9 UNL 1 -0.924 6.010 -3.926 1.00 0.00 H HETATM 444 HK0 UNL 1 -0.554 6.074 -7.583 1.00 0.00 H HETATM 445 HK1 UNL 1 -1.690 8.373 -7.993 1.00 0.00 H HETATM 446 HK2 UNL 1 -0.340 8.199 -6.774 1.00 0.00 H HETATM 447 HK3 UNL 1 -2.338 7.727 -5.084 1.00 0.00 H HETATM 448 HK4 UNL 1 -4.386 7.657 -6.298 1.00 0.00 H HETATM 449 HK5 UNL 1 -4.284 9.322 -5.752 1.00 0.00 H HETATM 450 HK6 UNL 1 -3.927 8.969 -7.438 1.00 0.00 H HETATM 451 HK7 UNL 1 -2.516 10.616 -5.613 1.00 0.00 H HETATM 452 HK8 UNL 1 -1.859 9.697 -4.238 1.00 0.00 H HETATM 453 HK9 UNL 1 -0.811 9.910 -5.647 1.00 0.00 H HETATM 454 HL0 UNL 1 -3.414 6.816 -8.251 1.00 0.00 H HETATM 455 HL1 UNL 1 -1.472 3.344 -9.256 1.00 0.00 H HETATM 456 HL2 UNL 1 -2.357 3.447 -7.696 1.00 0.00 H HETATM 457 HL3 UNL 1 -3.688 3.194 -10.439 1.00 0.00 H HETATM 458 HL4 UNL 1 -3.959 1.088 -7.060 1.00 0.00 H HETATM 459 HL5 UNL 1 -5.019 -0.884 -9.014 1.00 0.00 H HETATM 460 HL6 UNL 1 -5.126 -0.765 -7.189 1.00 0.00 H HETATM 461 HL7 UNL 1 -7.208 -0.197 -7.867 1.00 0.00 H HETATM 462 HL8 UNL 1 -2.078 1.045 -8.561 1.00 0.00 H HETATM 463 HL9 UNL 1 -3.390 -2.260 -7.559 1.00 0.00 H HETATM 464 HM0 UNL 1 -2.162 -4.327 -8.907 1.00 0.00 H HETATM 465 HM1 UNL 1 -2.002 -3.086 -10.120 1.00 0.00 H HETATM 466 HM2 UNL 1 -4.704 -4.141 -9.079 1.00 0.00 H HETATM 467 HM3 UNL 1 -4.472 -2.778 -10.253 1.00 0.00 H HETATM 468 HM4 UNL 1 -5.685 -5.844 -10.836 1.00 0.00 H HETATM 469 HM5 UNL 1 -4.248 -6.701 -11.492 1.00 0.00 H HETATM 470 HM6 UNL 1 -0.442 -2.602 -8.128 1.00 0.00 H HETATM 471 HM7 UNL 1 -2.176 -3.297 -5.130 1.00 0.00 H HETATM 472 HM8 UNL 1 -2.708 -0.267 -4.892 1.00 0.00 H HETATM 473 HM9 UNL 1 -3.293 -1.536 -3.701 1.00 0.00 H HETATM 474 HN0 UNL 1 -3.895 -1.596 -5.344 1.00 0.00 H HETATM 475 HN1 UNL 1 -0.642 -1.178 -3.675 1.00 0.00 H HETATM 476 HN2 UNL 1 -0.330 -5.276 -2.665 1.00 0.00 H HETATM 477 HN3 UNL 1 -1.559 -4.802 -3.887 1.00 0.00 H HETATM 478 HN4 UNL 1 -2.630 -3.350 -2.112 1.00 0.00 H CONECT 1 2 245 246 247 CONECT 2 3 248 249 CONECT 3 4 5 250 CONECT 4 251 252 253 CONECT 5 6 243 254 CONECT 6 7 255 CONECT 7 8 8 9 CONECT 9 10 17 256 CONECT 10 11 257 258 CONECT 11 12 259 260 CONECT 12 13 261 262 CONECT 13 14 263 CONECT 14 15 15 16 CONECT 15 264 CONECT 16 265 266 CONECT 17 18 267 CONECT 18 19 19 20 CONECT 20 21 25 268 CONECT 21 22 269 270 CONECT 22 23 23 24 CONECT 24 271 CONECT 25 26 272 CONECT 26 27 27 28 CONECT 28 29 33 273 CONECT 29 30 274 275 CONECT 30 31 276 277 CONECT 31 32 CONECT 32 278 279 280 CONECT 33 34 281 CONECT 34 35 35 36 CONECT 36 37 44 282 CONECT 37 38 283 284 CONECT 38 39 285 286 CONECT 39 40 287 288 CONECT 40 41 289 CONECT 41 42 42 43 CONECT 42 290 CONECT 43 291 292 CONECT 44 45 293 CONECT 45 46 46 47 CONECT 47 48 294 295 CONECT 48 49 296 CONECT 49 50 50 51 CONECT 51 52 297 298 CONECT 52 53 299 CONECT 53 54 54 55 CONECT 55 56 63 300 CONECT 56 57 301 302 CONECT 57 58 58 62 CONECT 58 59 303 CONECT 59 60 60 304 CONECT 60 61 305 CONECT 61 62 62 306 CONECT 62 307 CONECT 63 64 308 CONECT 64 65 65 66 CONECT 66 67 146 309 CONECT 67 68 310 CONECT 68 69 69 70 CONECT 70 71 73 311 CONECT 71 72 312 313 CONECT 72 314 CONECT 73 74 315 CONECT 74 75 75 76 CONECT 76 77 79 316 CONECT 77 78 317 318 CONECT 78 319 CONECT 79 80 320 CONECT 80 81 81 82 CONECT 82 83 90 321 CONECT 83 84 322 323 CONECT 84 85 324 325 CONECT 85 86 326 327 CONECT 86 87 328 CONECT 87 88 88 89 CONECT 88 329 CONECT 89 330 331 CONECT 90 91 332 CONECT 91 92 92 93 CONECT 93 94 101 333 CONECT 94 95 334 335 CONECT 95 96 336 337 CONECT 96 97 338 339 CONECT 97 98 340 CONECT 98 99 99 100 CONECT 99 341 CONECT 100 342 343 CONECT 101 102 344 CONECT 102 103 103 104 CONECT 104 105 109 345 CONECT 105 106 346 347 CONECT 106 107 108 348 CONECT 107 349 350 351 CONECT 108 352 353 354 CONECT 109 110 355 CONECT 110 111 111 112 CONECT 112 113 115 356 CONECT 113 114 357 358 CONECT 114 359 CONECT 115 116 360 CONECT 116 117 117 118 CONECT 118 119 126 361 CONECT 119 120 362 363 CONECT 120 121 364 365 CONECT 121 122 366 367 CONECT 122 123 368 CONECT 123 124 124 125 CONECT 124 369 CONECT 125 370 371 CONECT 126 127 372 CONECT 127 128 128 129 CONECT 129 130 133 373 CONECT 130 131 374 375 CONECT 131 132 376 377 CONECT 132 133 378 379 CONECT 133 134 CONECT 134 135 135 136 CONECT 136 137 138 380 CONECT 137 381 382 383 CONECT 138 139 384 CONECT 139 140 140 141 CONECT 141 142 143 385 CONECT 142 386 387 CONECT 143 144 145 388 CONECT 144 389 390 391 CONECT 145 392 CONECT 146 147 393 394 CONECT 147 148 CONECT 148 149 CONECT 149 150 395 396 CONECT 150 151 202 397 CONECT 151 152 152 153 CONECT 153 154 398 CONECT 154 155 159 399 CONECT 155 156 400 401 CONECT 156 157 158 158 CONECT 157 402 403 CONECT 159 160 160 161 CONECT 161 162 404 CONECT 162 163 165 405 CONECT 163 164 406 407 CONECT 164 408 CONECT 165 166 166 167 CONECT 167 168 409 CONECT 168 169 176 410 CONECT 169 170 411 412 CONECT 170 171 171 175 CONECT 171 172 413 CONECT 172 173 173 414 CONECT 173 174 415 CONECT 174 175 175 416 CONECT 175 417 CONECT 176 177 177 178 CONECT 178 179 418 CONECT 179 180 187 419 CONECT 180 181 420 421 CONECT 181 182 422 423 CONECT 182 183 424 425 CONECT 183 184 426 CONECT 184 185 185 186 CONECT 185 427 CONECT 186 428 429 CONECT 187 188 188 189 CONECT 189 190 430 CONECT 190 191 199 431 CONECT 191 192 432 433 CONECT 192 193 193 198 CONECT 193 194 434 CONECT 194 195 195 435 CONECT 195 196 197 CONECT 196 436 CONECT 197 198 198 437 CONECT 198 438 CONECT 199 200 200 201 CONECT 201 439 CONECT 202 203 440 CONECT 203 204 204 205 CONECT 205 206 441 442 CONECT 206 207 443 CONECT 207 208 208 209 CONECT 209 210 214 444 CONECT 210 211 445 446 CONECT 211 212 213 447 CONECT 212 448 449 450 CONECT 213 451 452 453 CONECT 214 215 454 CONECT 215 216 216 217 CONECT 217 218 455 456 CONECT 218 219 457 CONECT 219 220 220 221 CONECT 221 222 224 458 CONECT 222 223 459 460 CONECT 223 461 CONECT 224 225 462 CONECT 225 226 226 227 CONECT 227 228 233 463 CONECT 228 229 464 465 CONECT 229 230 466 467 CONECT 230 231 232 232 CONECT 231 468 469 CONECT 233 234 470 CONECT 234 235 235 236 CONECT 236 237 238 471 CONECT 237 472 473 474 CONECT 238 239 475 CONECT 239 240 240 241 CONECT 241 242 476 477 CONECT 242 243 478 CONECT 243 244 244 END SMILES for HMDB0042057 (Urodilatin)CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CSSCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)C(C)O INCHI for HMDB0042057 (Urodilatin)InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166) 3D Structure for HMDB0042057 (Urodilatin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C145H234N52O44S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 3505.926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 3503.683361186 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[2-(2-{2-[2-({52-[2-(2-{2-[2-(2-{2-[2-({1-[2-(2-amino-3-hydroxybutanamido)propanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido}-4-methylpentanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-49-benzyl-28-(butan-2-yl)-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl}formamido)-3-carbamoylpropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | urodilatin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 115966-23-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CSSCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IUCCYQIEZNQWRS-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB111695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29786141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Urodilatin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 57320831 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
