Showing metabocard for Atrial natriuretic factor prohormone (103-125) (HMDB0248717)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 02:09:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 22:59:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0248717 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Atrial natriuretic factor prohormone (103-125) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review a significant number of articles have been published on Atrial natriuretic factor prohormone (103-125). This compound has been identified in human blood as reported by (PMID: 31557052 ). Atrial natriuretic factor prohormone (103-125) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Atrial natriuretic factor prohormone (103-125) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0248717 (Atrial natriuretic factor prohormone (103-125))
Mrv1652309112104092D
236240 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0248717 (Atrial natriuretic factor prohormone (103-125))HMDB0248717
RDKit 3D
Atrial natriuretic factor prohormone (103-125)
463467 0 0 0 0 0 0 0 0999 V2000
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234463 1 0
M END
3D SDF for HMDB0248717 (Atrial natriuretic factor prohormone (103-125))
Mrv1652309112104092D
236240 0 0 0 0 999 V2000
3.5009 -14.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 -13.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 -13.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 -13.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7916 -12.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9727 -12.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 -12.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 -11.5521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 -11.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8677 -10.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 -9.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -10.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 -9.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7561 -9.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2973 -9.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0247 -8.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8346 -8.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1032 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 -6.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9131 -7.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1817 -6.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9916 -6.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5328 -7.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2602 -5.6252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0701 -5.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3387 -4.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7975 -4.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1486 -4.5305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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12.2271 -3.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7683 -4.2157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4957 -2.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3056 -2.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5742 -1.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0330 -1.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3841 -1.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6527 -0.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4626 -0.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0038 -1.4035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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17.3548 -1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0862 -2.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2763 -2.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7351 -2.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.1978 -3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9292 -4.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4704 -5.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1193 -4.6810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8507 -5.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0408 -5.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4996 -4.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7722 -6.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9623 -6.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6937 -7.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2349 -7.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.8053 -8.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2641 -7.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5367 -9.2107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7268 -9.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4582 -10.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9994 -10.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6483 -10.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3797 -11.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5698 -11.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0286 -10.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3012 -12.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4913 -12.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 -12.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2945 -13.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -13.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0325 -12.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7639 -13.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3051 -14.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0364 -14.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5776 -15.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3875 -15.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 -16.3883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9209 -11.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6522 -12.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1934 -13.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8424 -12.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2680 -9.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5092 -10.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0779 -9.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6191 -10.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1564 -8.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8877 -9.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4289 -10.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1603 -11.0787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7015 -11.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4329 -12.4814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5114 -11.5440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7390 -4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5489 -4.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8175 -3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6274 -3.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1686 -3.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8999 -4.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0901 -4.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8900 -2.8345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4527 -2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2116 -1.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2565 -2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4977 -3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3015 -3.3914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8192 -1.8135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6231 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8642 -2.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1858 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9446 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1408 -0.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9896 -1.5815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5523 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3112 -0.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3561 -1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5973 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0346 -2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2758 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7131 -3.9484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9542 -4.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7581 -4.9230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.3915 -5.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.9188 -0.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.7227 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9638 -1.5351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2854 -0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0442 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6069 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3658 2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9284 2.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.6873 3.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8834 3.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.2500 4.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0892 -0.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.6519 0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4107 1.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.4557 0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6969 -0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1342 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3754 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3304 -1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0184 0.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.8223 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0634 -0.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3850 1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1438 1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3400 2.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1888 0.9247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.7515 1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5103 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5553 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7965 0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2338 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4750 -0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9123 -1.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.1534 -2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9573 -2.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.5907 -2.8345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.1180 1.9457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.9219 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1630 0.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4846 2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3272 3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0488 3.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6521 3.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3034 2.2628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.7033 1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2784 0.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.5282 1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9281 0.8051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1115 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.3801 0.4645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8389 1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0291 0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4879 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7565 2.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6780 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1076 1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9174 2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5664 2.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8350 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6449 3.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9135 4.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2938 3.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4840 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5625 4.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0213 5.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2114 5.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6702 5.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8603 5.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3191 6.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5878 7.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3976 7.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9388 6.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2899 6.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0998 6.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.4722 10.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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16.2568 8.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13236 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0248717
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(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)CN)C(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C141H227N51O42S2/c1-10-71(7)109-133(231)167-59-103(202)168-73(9)111(209)172-84(40-41-100(143)199)119(217)184-92(62-193)114(212)166-60-105(204)170-85(49-69(3)4)112(210)165-61-106(205)171-97(130(228)181-89(54-101(144)200)124(222)187-94(64-195)127(225)180-88(52-75-27-16-13-17-28-75)123(221)175-80(31-20-44-159-138(149)150)116(214)183-91(135(233)234)53-76-36-38-77(198)39-37-76)67-235-236-68-98(131(229)179-87(51-74-25-14-12-15-26-74)113(211)164-57-102(201)163-58-104(203)169-78(29-18-42-157-136(145)146)120(218)191-110(72(8)11-2)134(232)182-90(55-108(207)208)125(223)176-83(121(219)190-109)34-23-47-162-141(155)156)189-129(227)96(66-197)188-128(226)95(65-196)186-117(215)81(32-21-45-160-139(151)152)173-115(213)79(30-19-43-158-137(147)148)174-122(220)86(50-70(5)6)178-126(224)93(63-194)185-118(216)82(33-22-46-161-140(153)154)177-132(230)99-35-24-48-192(99)107(206)56-142/h12-17,25-28,36-39,69-73,78-99,109-110,193-198H,10-11,18-24,29-35,40-68,142H2,1-9H3,(H2,143,199)(H2,144,200)(H,163,201)(H,164,211)(H,165,210)(H,166,212)(H,167,231)(H,168,202)(H,169,203)(H,170,204)(H,171,205)(H,172,209)(H,173,213)(H,174,220)(H,175,221)(H,176,223)(H,177,230)(H,178,224)(H,179,229)(H,180,225)(H,181,228)(H,182,232)(H,183,214)(H,184,217)(H,185,216)(H,186,215)(H,187,222)(H,188,226)(H,189,227)(H,190,219)(H,191,218)(H,207,208)(H,233,234)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)(H4,155,156,162)
> <INCHI_KEY>
XXPVSJGWOXCVLF-UHFFFAOYSA-N
> <FORMULA>
C141H227N51O42S2
> <MOLECULAR_WEIGHT>
3372.8
> <EXACT_MASS>
3370.663612901
> <JCHEM_ACCEPTOR_COUNT>
61
> <JCHEM_ATOM_COUNT>
463
> <JCHEM_AVERAGE_POLARIZABILITY>
337.5129020185983
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
58
> <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-aminoacetyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-3-hydroxypropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido}-3-hydroxypropanamido)-49-benzyl-28,37-bis(butan-2-yl)-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-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>
-0.92
> <JCHEM_LOGP>
-27.9671005026305
> <ALOGPS_LOGS>
-4.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
3.8803930784708736
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1849881438247665
> <JCHEM_PKA_STRONGEST_BASIC>
12.67232307025173
> <JCHEM_POLAR_SURFACE_AREA>
1543.789999999999
> <JCHEM_REFRACTIVITY>
899.1794000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
78
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[2-(2-{[52-(2-{2-[2-(2-{2-[2-(2-{[1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-3-hydroxypropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido}-3-hydroxypropanamido)-49-benzyl-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-28,37-bis(sec-butyl)-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
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0248717 (Atrial natriuretic factor prohormone (103-125))HMDB0248717
RDKit 3D
Atrial natriuretic factor prohormone (103-125)
463467 0 0 0 0 0 0 0 0999 V2000
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1.6625 4.0250 4.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4526 4.6260 6.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 4.0244 7.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 6.0943 5.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4050 4.2241 7.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9299 3.3316 9.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8990 3.1229 10.5096 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1655 3.5850 8.5281 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 2.7814 4.5107 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1850 1.7287 4.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3481 1.7655 4.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5117 0.3105 4.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5434 -0.6957 4.2103 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7715 -1.7900 3.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8005 -2.9292 4.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9776 -2.1459 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5130 -3.4857 1.6965 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4016 -4.1642 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1293 -4.4437 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3333 -4.6451 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0652 -6.1107 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1784 -6.9001 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0974 -7.3672 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0983 -8.0694 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5015 -8.3143 2.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5036 -7.8551 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3876 -7.1419 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3247 -3.8395 -1.7215 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6878 -4.1803 -2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7579 -3.4337 -3.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2887 -5.0998 -4.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8962 -5.3839 -4.1602 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1878 -5.8081 -5.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7550 -5.9436 -6.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 -6.1062 -5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 -6.3747 -3.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 -7.2201 -3.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9071 -5.3738 -6.1426 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -5.6499 -6.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 -6.6509 -6.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6820 1.3596 -4.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 2.3010 -4.2250 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 0.4264 -3.9143 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1693 5.7906 -7.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6532 6.1912 -6.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1010 12.2693 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 11.7524 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5189 11.9850 -2.5657 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 11.6126 -3.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1575 11.9873 -4.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 10.9888 -5.8962 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7805 -4.6084 -5.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0634 0.0552 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6720 1.0927 -3.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8875 3.0188 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4608 0.1398 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5402 1.0790 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6937 2.6528 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1283 3.0662 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1236 0.9570 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4448 1.4170 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6382 0.1468 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0435 3.4682 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7694 3.6126 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8048 2.0990 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 1.8450 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 -1.3607 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1388 -2.0810 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 -2.1406 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 -3.2573 3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3310 -5.4992 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5367 -5.6778 4.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3499 -6.3260 4.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 -4.1602 5.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8092 -1.4547 6.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7157 -3.7787 7.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2974 -4.0979 5.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 -2.7164 6.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -4.2487 6.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 -1.4318 9.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -3.0536 8.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 -1.0419 4.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6829 -0.5657 3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 -2.8423 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 -3.1022 3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0949 -2.7736 3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 -0.2813 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2670 0.7296 2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 -0.9762 2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 -1.6243 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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14 15 2 3
14 16 1 0
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140141 1 0
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151152 2 0
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141380 1 0
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154390 1 0
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155392 1 0
156393 1 0
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161396 1 0
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197427 1 0
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210442 1 0
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215446 1 0
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219448 1 0
220449 1 0
220450 1 0
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225455 1 0
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229458 1 0
229459 1 0
230460 1 0
233461 1 0
233462 1 0
234463 1 0
M END
PDB for HMDB0248717 (Atrial natriuretic factor prohormone (103-125))HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 6.535 -27.302 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.228 -25.927 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.384 -24.639 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.847 -24.726 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.078 -23.263 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.549 -23.076 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 4.499 -24.202 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 5.255 -21.564 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 6.602 -20.818 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.220 -19.249 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 6.235 -18.065 0.000 0.00 0.00 O+0 HETATM 12 N UNK 0 8.731 -18.956 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 9.233 -17.500 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.745 -17.206 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 11.755 -18.368 0.000 0.00 0.00 O+0 HETATM 16 N UNK 0 11.246 -15.750 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 12.758 -15.456 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.259 -14.000 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 12.249 -12.838 0.000 0.00 0.00 O+0 HETATM 20 N UNK 0 14.771 -13.706 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 15.273 -12.250 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 16.784 -11.956 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 17.794 -13.119 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 17.286 -10.500 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 18.797 -10.207 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 19.299 -8.751 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 18.289 -7.588 0.000 0.00 0.00 O+0 HETATM 28 N UNK 0 20.811 -8.457 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 21.312 -7.001 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 22.824 -6.707 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 23.834 -7.869 0.000 0.00 0.00 O+0 HETATM 32 N UNK 0 23.325 -5.251 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 24.837 -4.957 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 25.339 -3.501 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 24.328 -2.339 0.000 0.00 0.00 O+0 HETATM 36 N UNK 0 26.850 -3.207 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 27.352 -1.751 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 28.863 -1.458 0.000 0.00 0.00 C+0 HETATM 39 S UNK 0 29.874 -2.620 0.000 0.00 0.00 S+0 HETATM 40 S UNK 0 31.385 -2.326 0.000 0.00 0.00 S+0 HETATM 41 C UNK 0 32.396 -3.489 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 31.894 -4.945 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 30.382 -5.238 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 29.372 -4.076 0.000 0.00 0.00 O+0 HETATM 45 N UNK 0 29.881 -6.694 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 28.369 -6.988 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 27.868 -8.444 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 28.878 -9.607 0.000 0.00 0.00 O+0 HETATM 49 N UNK 0 26.356 -8.738 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 25.855 -10.194 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 24.343 -10.488 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 23.333 -9.325 0.000 0.00 0.00 O+0 HETATM 53 N UNK 0 23.841 -11.944 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 22.330 -12.238 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 21.828 -13.694 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 22.838 -14.856 0.000 0.00 0.00 O+0 HETATM 57 N UNK 0 20.316 -13.987 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 19.815 -15.443 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 18.303 -15.737 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 17.293 -14.575 0.000 0.00 0.00 O+0 HETATM 61 N UNK 0 17.802 -17.193 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 16.290 -17.487 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 15.789 -18.943 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 16.799 -20.105 0.000 0.00 0.00 O+0 HETATM 65 N UNK 0 14.277 -19.237 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 13.775 -20.693 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 12.264 -20.987 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 11.253 -19.824 0.000 0.00 0.00 O+0 HETATM 69 N UNK 0 11.762 -22.443 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 10.250 -22.736 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 9.749 -24.192 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 9.883 -25.727 0.000 0.00 0.00 O+0 HETATM 73 N UNK 0 8.237 -24.486 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 11.261 -23.899 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 10.759 -25.355 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 11.769 -26.517 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 11.268 -27.973 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 12.278 -29.136 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 13.790 -28.842 0.000 0.00 0.00 N+0 HETATM 80 N UNK 0 11.777 -30.592 0.000 0.00 0.00 N+0 HETATM 81 C UNK 0 14.786 -21.855 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 14.284 -23.311 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 15.294 -24.474 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 12.772 -23.605 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 17.300 -18.649 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 17.750 -20.122 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 18.812 -18.356 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 19.822 -19.518 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 20.825 -16.606 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 20.324 -18.062 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 21.334 -19.224 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 20.833 -20.680 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 21.843 -21.843 0.000 0.00 0.00 C+0 HETATM 94 N UNK 0 21.341 -23.299 0.000 0.00 0.00 N+0 HETATM 95 N UNK 0 23.355 -21.549 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 29.380 -8.150 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 30.891 -7.857 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 31.393 -6.401 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 32.904 -6.107 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 33.915 -7.269 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 33.413 -8.725 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 31.901 -9.019 0.000 0.00 0.00 C+0 HETATM 103 N UNK 0 33.395 -5.291 0.000 0.00 0.00 N+0 HETATM 104 C UNK 0 34.445 -4.165 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 33.995 -2.692 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 35.946 -4.511 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 36.396 -5.984 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 37.896 -6.331 0.000 0.00 0.00 O+0 HETATM 109 N UNK 0 36.996 -3.385 0.000 0.00 0.00 N+0 HETATM 110 C UNK 0 38.496 -3.732 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 38.947 -5.204 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 39.547 -2.606 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 39.097 -1.133 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 37.596 -0.786 0.000 0.00 0.00 O+0 HETATM 115 N UNK 0 41.047 -2.952 0.000 0.00 0.00 N+0 HETATM 116 C UNK 0 42.098 -1.826 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 41.647 -0.353 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 43.598 -2.172 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 44.048 -3.645 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 42.998 -4.771 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 43.448 -6.244 0.000 0.00 0.00 C+0 HETATM 122 N UNK 0 42.398 -7.370 0.000 0.00 0.00 N+0 HETATM 123 C UNK 0 42.848 -8.843 0.000 0.00 0.00 C+0 HETATM 124 N UNK 0 44.348 -9.190 0.000 0.00 0.00 N+0 HETATM 125 N UNK 0 41.798 -9.969 0.000 0.00 0.00 N+0 HETATM 126 N UNK 0 44.648 -1.046 0.000 0.00 0.00 N+0 HETATM 127 C UNK 0 46.149 -1.393 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 46.599 -2.865 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 47.199 -0.266 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 46.749 1.206 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 47.800 2.332 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 47.349 3.805 0.000 0.00 0.00 C+0 HETATM 133 N UNK 0 48.400 4.931 0.000 0.00 0.00 N+0 HETATM 134 C UNK 0 47.950 6.404 0.000 0.00 0.00 C+0 HETATM 135 N UNK 0 46.449 6.751 0.000 0.00 0.00 N+0 HETATM 136 N UNK 0 49.000 7.530 0.000 0.00 0.00 N+0 HETATM 137 N UNK 0 48.700 -0.613 0.000 0.00 0.00 N+0 HETATM 138 C UNK 0 49.750 0.513 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 49.300 1.986 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 51.251 0.167 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 51.701 -1.306 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 50.651 -2.432 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 51.101 -3.905 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 49.150 -2.086 0.000 0.00 0.00 C+0 HETATM 145 N UNK 0 52.301 1.293 0.000 0.00 0.00 N+0 HETATM 146 C UNK 0 53.802 0.946 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 54.252 -0.526 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 54.852 2.073 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 54.402 3.545 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 52.901 3.892 0.000 0.00 0.00 O+0 HETATM 151 N UNK 0 56.352 1.726 0.000 0.00 0.00 N+0 HETATM 152 C UNK 0 57.403 2.852 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 56.953 4.325 0.000 0.00 0.00 O+0 HETATM 154 C UNK 0 58.903 2.506 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 59.353 1.033 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 58.303 -0.093 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 58.753 -1.566 0.000 0.00 0.00 C+0 HETATM 158 N UNK 0 57.703 -2.692 0.000 0.00 0.00 N+0 HETATM 159 C UNK 0 58.153 -4.165 0.000 0.00 0.00 C+0 HETATM 160 N UNK 0 59.654 -4.511 0.000 0.00 0.00 N+0 HETATM 161 N UNK 0 57.103 -5.291 0.000 0.00 0.00 N+0 HETATM 162 N UNK 0 59.954 3.632 0.000 0.00 0.00 N+0 HETATM 163 C UNK 0 61.454 3.285 0.000 0.00 0.00 C+0 HETATM 164 O UNK 0 61.904 1.813 0.000 0.00 0.00 O+0 HETATM 165 C UNK 0 62.505 4.412 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 62.211 5.923 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 63.558 6.670 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 64.684 5.620 0.000 0.00 0.00 C+0 HETATM 169 N UNK 0 64.033 4.224 0.000 0.00 0.00 N+0 HETATM 170 C UNK 0 64.780 2.877 0.000 0.00 0.00 C+0 HETATM 171 O UNK 0 63.986 1.557 0.000 0.00 0.00 O+0 HETATM 172 C UNK 0 66.319 2.850 0.000 0.00 0.00 C+0 HETATM 173 N UNK 0 67.066 1.503 0.000 0.00 0.00 N+0 HETATM 174 C UNK 0 26.341 -0.589 0.000 0.00 0.00 C+0 HETATM 175 O UNK 0 24.830 -0.883 0.000 0.00 0.00 O+0 HETATM 176 N UNK 0 26.843 0.867 0.000 0.00 0.00 N+0 HETATM 177 C UNK 0 25.833 2.029 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 24.321 1.736 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 23.311 2.898 0.000 0.00 0.00 C+0 HETATM 180 O UNK 0 23.812 4.354 0.000 0.00 0.00 O+0 HETATM 181 N UNK 0 21.799 2.604 0.000 0.00 0.00 N+0 HETATM 182 C UNK 0 26.334 3.485 0.000 0.00 0.00 C+0 HETATM 183 O UNK 0 27.846 3.779 0.000 0.00 0.00 O+0 HETATM 184 N UNK 0 25.324 4.648 0.000 0.00 0.00 N+0 HETATM 185 C UNK 0 25.825 6.104 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 27.337 6.398 0.000 0.00 0.00 C+0 HETATM 187 O UNK 0 27.839 7.854 0.000 0.00 0.00 O+0 HETATM 188 C UNK 0 24.815 7.266 0.000 0.00 0.00 C+0 HETATM 189 O UNK 0 23.303 6.972 0.000 0.00 0.00 O+0 HETATM 190 N UNK 0 25.317 8.722 0.000 0.00 0.00 N+0 HETATM 191 C UNK 0 24.306 9.884 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 22.795 9.591 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 21.784 10.753 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 20.273 10.459 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 19.262 11.622 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 19.764 13.078 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 21.276 13.371 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 22.286 12.209 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 24.808 11.341 0.000 0.00 0.00 C+0 HETATM 200 O UNK 0 26.320 11.634 0.000 0.00 0.00 O+0 HETATM 201 N UNK 0 23.798 12.503 0.000 0.00 0.00 N+0 HETATM 202 C UNK 0 24.299 13.959 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 23.289 15.121 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 23.790 16.577 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 22.780 17.740 0.000 0.00 0.00 C+0 HETATM 206 N UNK 0 23.281 19.196 0.000 0.00 0.00 N+0 HETATM 207 C UNK 0 22.271 20.358 0.000 0.00 0.00 C+0 HETATM 208 N UNK 0 22.773 21.814 0.000 0.00 0.00 N+0 HETATM 209 N UNK 0 20.760 20.064 0.000 0.00 0.00 N+0 HETATM 210 C UNK 0 25.811 14.253 0.000 0.00 0.00 C+0 HETATM 211 O UNK 0 26.821 13.090 0.000 0.00 0.00 O+0 HETATM 212 N UNK 0 26.312 15.709 0.000 0.00 0.00 N+0 HETATM 213 C UNK 0 27.824 16.002 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 28.834 14.840 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 30.346 15.134 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 30.847 16.590 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 32.359 16.884 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 33.369 15.721 0.000 0.00 0.00 C+0 HETATM 219 C UNK 0 32.868 14.265 0.000 0.00 0.00 C+0 HETATM 220 C UNK 0 31.356 13.972 0.000 0.00 0.00 C+0 HETATM 221 O UNK 0 34.881 16.015 0.000 0.00 0.00 O+0 HETATM 222 C UNK 0 28.325 17.459 0.000 0.00 0.00 C+0 HETATM 223 O UNK 0 27.315 18.621 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 29.837 17.752 0.000 0.00 0.00 O+0 HETATM 225 C UNK 0 20.302 -5.838 0.000 0.00 0.00 C+0 HETATM 226 C UNK 0 20.803 -4.382 0.000 0.00 0.00 C+0 HETATM 227 C UNK 0 19.793 -3.220 0.000 0.00 0.00 C+0 HETATM 228 C UNK 0 22.315 -4.089 0.000 0.00 0.00 C+0 HETATM 229 C UNK 0 14.262 -11.088 0.000 0.00 0.00 C+0 HETATM 230 O UNK 0 14.764 -9.632 0.000 0.00 0.00 O+0 HETATM 231 C UNK 0 11.748 -14.294 0.000 0.00 0.00 C+0 HETATM 232 C UNK 0 10.236 -14.588 0.000 0.00 0.00 C+0 HETATM 233 C UNK 0 9.226 -13.425 0.000 0.00 0.00 C+0 HETATM 234 O UNK 0 7.714 -13.719 0.000 0.00 0.00 O+0 HETATM 235 N UNK 0 9.727 -11.969 0.000 0.00 0.00 N+0 HETATM 236 C UNK 0 8.223 -16.337 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 73 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 236 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 231 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 229 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 225 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 174 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 103 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 96 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 89 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 63 85 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 81 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 74 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 5 CONECT 74 70 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 66 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 62 86 87 CONECT 86 85 CONECT 87 85 88 CONECT 88 87 CONECT 89 58 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 46 97 CONECT 97 96 98 102 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 97 CONECT 103 42 104 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 109 CONECT 107 106 108 CONECT 108 107 CONECT 109 106 110 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 113 115 CONECT 113 112 114 CONECT 114 113 CONECT 115 112 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 126 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 CONECT 126 118 127 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 130 137 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 136 CONECT 135 134 CONECT 136 134 CONECT 137 129 138 CONECT 138 137 139 140 CONECT 139 138 CONECT 140 138 141 145 CONECT 141 140 142 CONECT 142 141 143 144 CONECT 143 142 CONECT 144 142 CONECT 145 140 146 CONECT 146 145 147 148 CONECT 147 146 CONECT 148 146 149 151 CONECT 149 148 150 CONECT 150 149 CONECT 151 148 152 CONECT 152 151 153 154 CONECT 153 152 CONECT 154 152 155 162 CONECT 155 154 156 CONECT 156 155 157 CONECT 157 156 158 CONECT 158 157 159 CONECT 159 158 160 161 CONECT 160 159 CONECT 161 159 CONECT 162 154 163 CONECT 163 162 164 165 CONECT 164 163 CONECT 165 163 166 169 CONECT 166 165 167 CONECT 167 166 168 CONECT 168 167 169 CONECT 169 168 165 170 CONECT 170 169 171 172 CONECT 171 170 CONECT 172 170 173 CONECT 173 172 CONECT 174 37 175 176 CONECT 175 174 CONECT 176 174 177 CONECT 177 176 178 182 CONECT 178 177 179 CONECT 179 178 180 181 CONECT 180 179 CONECT 181 179 CONECT 182 177 183 184 CONECT 183 182 CONECT 184 182 185 CONECT 185 184 186 188 CONECT 186 185 187 CONECT 187 186 CONECT 188 185 189 190 CONECT 189 188 CONECT 190 188 191 CONECT 191 190 192 199 CONECT 192 191 193 CONECT 193 192 194 198 CONECT 194 193 195 CONECT 195 194 196 CONECT 196 195 197 CONECT 197 196 198 CONECT 198 197 193 CONECT 199 191 200 201 CONECT 200 199 CONECT 201 199 202 CONECT 202 201 203 210 CONECT 203 202 204 CONECT 204 203 205 CONECT 205 204 206 CONECT 206 205 207 CONECT 207 206 208 209 CONECT 208 207 CONECT 209 207 CONECT 210 202 211 212 CONECT 211 210 CONECT 212 210 213 CONECT 213 212 214 222 CONECT 214 213 215 CONECT 215 214 216 220 CONECT 216 215 217 CONECT 217 216 218 CONECT 218 217 219 221 CONECT 219 218 220 CONECT 220 219 215 CONECT 221 218 CONECT 222 213 223 224 CONECT 223 222 CONECT 224 222 CONECT 225 29 226 CONECT 226 225 227 228 CONECT 227 226 CONECT 228 226 CONECT 229 21 230 CONECT 230 229 CONECT 231 17 232 CONECT 232 231 233 CONECT 233 232 234 235 CONECT 234 233 CONECT 235 233 CONECT 236 13 MASTER 0 0 0 0 0 0 0 0 236 0 480 0 END 3D PDB for HMDB0248717 (Atrial natriuretic factor prohormone (103-125))COMPND HMDB0248717 HETATM 1 C1 UNL 1 -5.580 2.163 -3.901 1.00 0.00 C HETATM 2 C2 UNL 1 -5.610 2.481 -2.404 1.00 0.00 C HETATM 3 C3 UNL 1 -5.294 1.227 -1.679 1.00 0.00 C HETATM 4 C4 UNL 1 -6.262 0.132 -1.985 1.00 0.00 C HETATM 5 C5 UNL 1 -5.167 1.412 -0.148 1.00 0.00 C HETATM 6 N1 UNL 1 -4.060 2.244 0.136 1.00 0.00 N HETATM 7 C6 UNL 1 -3.855 3.262 1.055 1.00 0.00 C HETATM 8 O1 UNL 1 -2.727 3.916 0.955 1.00 0.00 O HETATM 9 C7 UNL 1 -4.670 3.780 2.179 1.00 0.00 C HETATM 10 C8 UNL 1 -6.107 3.996 1.762 1.00 0.00 C HETATM 11 C9 UNL 1 -6.309 4.804 0.580 1.00 0.00 C HETATM 12 C10 UNL 1 -6.167 6.228 0.392 1.00 0.00 C HETATM 13 N2 UNL 1 -7.201 7.084 0.988 1.00 0.00 N HETATM 14 C11 UNL 1 -7.211 8.401 0.480 1.00 0.00 C HETATM 15 N3 UNL 1 -6.878 8.573 -0.804 1.00 0.00 N HETATM 16 N4 UNL 1 -7.532 9.528 1.220 1.00 0.00 N HETATM 17 N5 UNL 1 -4.081 4.710 3.038 1.00 0.00 N HETATM 18 C12 UNL 1 -2.770 4.732 3.578 1.00 0.00 C HETATM 19 O2 UNL 1 -2.261 5.832 3.846 1.00 0.00 O HETATM 20 C13 UNL 1 -1.915 3.507 3.831 1.00 0.00 C HETATM 21 C14 UNL 1 -2.156 3.045 5.243 1.00 0.00 C HETATM 22 C15 UNL 1 -3.589 2.646 5.372 1.00 0.00 C HETATM 23 O3 UNL 1 -3.960 1.456 5.088 1.00 0.00 O HETATM 24 O4 UNL 1 -4.604 3.501 5.786 1.00 0.00 O HETATM 25 N6 UNL 1 -0.571 3.707 3.410 1.00 0.00 N HETATM 26 C16 UNL 1 0.583 4.274 3.899 1.00 0.00 C HETATM 27 O5 UNL 1 0.840 5.493 3.335 1.00 0.00 O HETATM 28 C17 UNL 1 1.663 4.025 4.846 1.00 0.00 C HETATM 29 C18 UNL 1 1.453 4.626 6.210 1.00 0.00 C HETATM 30 C19 UNL 1 0.411 4.024 7.087 1.00 0.00 C HETATM 31 C20 UNL 1 0.912 6.094 5.973 1.00 0.00 C HETATM 32 C21 UNL 1 0.598 6.757 7.284 1.00 0.00 C HETATM 33 N7 UNL 1 2.964 4.458 4.379 1.00 0.00 N HETATM 34 C22 UNL 1 4.098 3.772 4.024 1.00 0.00 C HETATM 35 O6 UNL 1 4.672 4.010 2.889 1.00 0.00 O HETATM 36 C23 UNL 1 4.855 2.699 4.816 1.00 0.00 C HETATM 37 C24 UNL 1 4.568 2.855 6.269 1.00 0.00 C HETATM 38 C25 UNL 1 4.990 4.096 6.957 1.00 0.00 C HETATM 39 C26 UNL 1 6.405 4.224 7.403 1.00 0.00 C HETATM 40 N8 UNL 1 6.654 3.334 8.591 1.00 0.00 N HETATM 41 C27 UNL 1 7.930 3.332 9.073 1.00 0.00 C HETATM 42 N9 UNL 1 7.899 3.123 10.510 1.00 0.00 N HETATM 43 N10 UNL 1 9.166 3.585 8.528 1.00 0.00 N HETATM 44 N11 UNL 1 6.242 2.781 4.511 1.00 0.00 N HETATM 45 C28 UNL 1 7.185 1.729 4.272 1.00 0.00 C HETATM 46 O7 UNL 1 8.348 1.766 4.161 1.00 0.00 O HETATM 47 C29 UNL 1 6.512 0.311 4.177 1.00 0.00 C HETATM 48 N12 UNL 1 7.543 -0.696 4.210 1.00 0.00 N HETATM 49 C30 UNL 1 7.772 -1.790 3.410 1.00 0.00 C HETATM 50 O8 UNL 1 7.801 -2.929 4.173 1.00 0.00 O HETATM 51 C31 UNL 1 7.978 -2.146 2.026 1.00 0.00 C HETATM 52 N13 UNL 1 7.513 -3.486 1.697 1.00 0.00 N HETATM 53 C32 UNL 1 7.402 -4.164 0.502 1.00 0.00 C HETATM 54 O9 UNL 1 6.129 -4.444 0.148 1.00 0.00 O HETATM 55 C33 UNL 1 8.333 -4.645 -0.503 1.00 0.00 C HETATM 56 C34 UNL 1 8.065 -6.111 -0.876 1.00 0.00 C HETATM 57 C35 UNL 1 8.178 -6.900 0.393 1.00 0.00 C HETATM 58 C36 UNL 1 7.097 -7.367 1.077 1.00 0.00 C HETATM 59 C37 UNL 1 7.098 -8.069 2.250 1.00 0.00 C HETATM 60 C38 UNL 1 8.502 -8.314 2.758 1.00 0.00 C HETATM 61 C39 UNL 1 9.504 -7.855 2.089 1.00 0.00 C HETATM 62 C40 UNL 1 9.388 -7.142 0.902 1.00 0.00 C HETATM 63 N14 UNL 1 8.325 -3.840 -1.722 1.00 0.00 N HETATM 64 C41 UNL 1 8.688 -4.180 -2.998 1.00 0.00 C HETATM 65 O10 UNL 1 9.758 -3.434 -3.407 1.00 0.00 O HETATM 66 C42 UNL 1 8.289 -5.100 -4.027 1.00 0.00 C HETATM 67 N15 UNL 1 6.896 -5.384 -4.160 1.00 0.00 N HETATM 68 C43 UNL 1 6.188 -5.808 -5.266 1.00 0.00 C HETATM 69 O11 UNL 1 6.755 -5.944 -6.407 1.00 0.00 O HETATM 70 C44 UNL 1 4.705 -6.106 -5.250 1.00 0.00 C HETATM 71 C45 UNL 1 4.189 -6.375 -3.863 1.00 0.00 C HETATM 72 O12 UNL 1 3.097 -7.220 -3.881 1.00 0.00 O HETATM 73 N16 UNL 1 3.907 -5.374 -6.143 1.00 0.00 N HETATM 74 C46 UNL 1 2.635 -5.650 -6.727 1.00 0.00 C HETATM 75 O13 UNL 1 1.993 -6.651 -6.502 1.00 0.00 O HETATM 76 C47 UNL 1 2.118 -4.581 -7.663 1.00 0.00 C HETATM 77 C48 UNL 1 1.964 -5.358 -9.049 1.00 0.00 C HETATM 78 O14 UNL 1 1.561 -4.454 -9.999 1.00 0.00 O HETATM 79 N17 UNL 1 0.788 -4.121 -7.462 1.00 0.00 N HETATM 80 C49 UNL 1 0.513 -2.621 -7.638 1.00 0.00 C HETATM 81 O15 UNL 1 1.428 -1.989 -7.875 1.00 0.00 O HETATM 82 C50 UNL 1 -0.965 -2.278 -7.485 1.00 0.00 C HETATM 83 C51 UNL 1 -1.419 -2.587 -6.052 1.00 0.00 C HETATM 84 C52 UNL 1 -2.946 -2.740 -6.087 1.00 0.00 C HETATM 85 C53 UNL 1 -3.183 -4.153 -6.743 1.00 0.00 C HETATM 86 N18 UNL 1 -4.596 -4.367 -6.846 1.00 0.00 N HETATM 87 C54 UNL 1 -5.428 -3.582 -7.675 1.00 0.00 C HETATM 88 N19 UNL 1 -5.397 -3.683 -9.010 1.00 0.00 N HETATM 89 N20 UNL 1 -6.313 -2.650 -7.082 1.00 0.00 N HETATM 90 N21 UNL 1 -0.991 -0.812 -7.663 1.00 0.00 N HETATM 91 C55 UNL 1 -1.648 0.260 -7.162 1.00 0.00 C HETATM 92 O16 UNL 1 -2.580 0.130 -6.255 1.00 0.00 O HETATM 93 C56 UNL 1 -1.352 1.637 -7.548 1.00 0.00 C HETATM 94 C57 UNL 1 -0.327 1.923 -8.571 1.00 0.00 C HETATM 95 C58 UNL 1 1.075 1.550 -8.504 1.00 0.00 C HETATM 96 C59 UNL 1 1.922 1.907 -7.300 1.00 0.00 C HETATM 97 N22 UNL 1 1.527 1.155 -6.135 1.00 0.00 N HETATM 98 C60 UNL 1 1.682 1.360 -4.790 1.00 0.00 C HETATM 99 N23 UNL 1 2.300 2.301 -4.225 1.00 0.00 N HETATM 100 N24 UNL 1 0.995 0.426 -3.914 1.00 0.00 N HETATM 101 N25 UNL 1 -2.192 2.755 -7.252 1.00 0.00 N HETATM 102 C61 UNL 1 -1.868 3.881 -6.608 1.00 0.00 C HETATM 103 O17 UNL 1 -0.437 3.607 -6.198 1.00 0.00 O HETATM 104 C62 UNL 1 -2.145 5.174 -6.131 1.00 0.00 C HETATM 105 C63 UNL 1 -0.522 5.788 -6.137 1.00 0.00 C HETATM 106 C64 UNL 1 0.169 5.791 -7.362 1.00 0.00 C HETATM 107 C65 UNL 1 1.653 6.191 -6.989 1.00 0.00 C HETATM 108 C66 UNL 1 -0.250 7.034 -8.199 1.00 0.00 C HETATM 109 N26 UNL 1 -2.296 5.660 -4.854 1.00 0.00 N HETATM 110 C67 UNL 1 -3.078 6.245 -3.857 1.00 0.00 C HETATM 111 O18 UNL 1 -4.286 6.448 -3.980 1.00 0.00 O HETATM 112 C68 UNL 1 -2.382 6.588 -2.641 1.00 0.00 C HETATM 113 C69 UNL 1 -1.683 5.387 -1.932 1.00 0.00 C HETATM 114 O19 UNL 1 -1.784 4.181 -2.557 1.00 0.00 O HETATM 115 N27 UNL 1 -2.335 7.564 -1.664 1.00 0.00 N HETATM 116 C70 UNL 1 -1.027 8.092 -1.432 1.00 0.00 C HETATM 117 O20 UNL 1 -0.211 7.689 -2.376 1.00 0.00 O HETATM 118 C71 UNL 1 -0.310 8.909 -0.470 1.00 0.00 C HETATM 119 C72 UNL 1 -0.981 9.317 0.713 1.00 0.00 C HETATM 120 C73 UNL 1 -1.974 8.739 1.577 1.00 0.00 C HETATM 121 C74 UNL 1 -2.478 9.663 2.637 1.00 0.00 C HETATM 122 N28 UNL 1 -3.489 8.986 3.494 1.00 0.00 N HETATM 123 C75 UNL 1 -4.035 9.802 4.534 1.00 0.00 C HETATM 124 N29 UNL 1 -4.055 9.766 5.828 1.00 0.00 N HETATM 125 N30 UNL 1 -4.130 11.248 3.949 1.00 0.00 N HETATM 126 N31 UNL 1 0.305 10.029 -1.281 1.00 0.00 N HETATM 127 C76 UNL 1 -0.135 11.308 -1.070 1.00 0.00 C HETATM 128 O21 UNL 1 -1.072 11.555 -0.222 1.00 0.00 O HETATM 129 C77 UNL 1 0.352 12.601 -1.727 1.00 0.00 C HETATM 130 C78 UNL 1 1.144 13.408 -0.770 1.00 0.00 C HETATM 131 C79 UNL 1 2.101 12.269 -0.289 1.00 0.00 C HETATM 132 C80 UNL 1 2.551 11.752 -1.659 1.00 0.00 C HETATM 133 N32 UNL 1 1.519 11.985 -2.566 1.00 0.00 N HETATM 134 C81 UNL 1 1.126 11.613 -3.813 1.00 0.00 C HETATM 135 O22 UNL 1 1.868 10.502 -4.256 1.00 0.00 O HETATM 136 C82 UNL 1 0.157 11.987 -4.811 1.00 0.00 C HETATM 137 N33 UNL 1 0.105 10.989 -5.896 1.00 0.00 N HETATM 138 C83 UNL 1 8.781 -4.608 -5.406 1.00 0.00 C HETATM 139 S1 UNL 1 8.021 -3.110 -5.892 1.00 0.00 S HETATM 140 S2 UNL 1 6.904 -2.100 -4.438 1.00 0.00 S HETATM 141 C84 UNL 1 5.154 -2.409 -4.602 1.00 0.00 C HETATM 142 C85 UNL 1 4.207 -1.616 -3.794 1.00 0.00 C HETATM 143 C86 UNL 1 3.881 -2.445 -2.516 1.00 0.00 C HETATM 144 O23 UNL 1 4.578 -2.462 -1.598 1.00 0.00 O HETATM 145 N34 UNL 1 2.673 -3.178 -2.631 1.00 0.00 N HETATM 146 C87 UNL 1 1.858 -4.110 -1.981 1.00 0.00 C HETATM 147 C88 UNL 1 2.393 -4.826 -0.815 1.00 0.00 C HETATM 148 C89 UNL 1 1.679 -5.868 -0.191 1.00 0.00 C HETATM 149 N35 UNL 1 0.803 -6.847 -0.770 1.00 0.00 N HETATM 150 O24 UNL 1 1.747 -6.037 1.102 1.00 0.00 O HETATM 151 C90 UNL 1 0.517 -3.478 -1.822 1.00 0.00 C HETATM 152 O25 UNL 1 0.518 -2.130 -1.946 1.00 0.00 O HETATM 153 N36 UNL 1 -0.691 -3.969 -1.608 1.00 0.00 N HETATM 154 C91 UNL 1 -2.065 -3.494 -1.510 1.00 0.00 C HETATM 155 C92 UNL 1 -2.762 -4.273 -2.709 1.00 0.00 C HETATM 156 O26 UNL 1 -2.793 -5.650 -2.374 1.00 0.00 O HETATM 157 C93 UNL 1 -2.706 -4.167 -0.354 1.00 0.00 C HETATM 158 O27 UNL 1 -1.782 -4.821 0.373 1.00 0.00 O HETATM 159 N37 UNL 1 -3.943 -4.168 -0.022 1.00 0.00 N HETATM 160 C94 UNL 1 -4.723 -4.714 0.976 1.00 0.00 C HETATM 161 C95 UNL 1 -4.707 -6.212 1.293 1.00 0.00 C HETATM 162 C96 UNL 1 -3.570 -6.924 1.753 1.00 0.00 C HETATM 163 C97 UNL 1 -3.412 -8.275 1.391 1.00 0.00 C HETATM 164 C98 UNL 1 -2.426 -9.076 1.857 1.00 0.00 C HETATM 165 C99 UNL 1 -1.444 -8.548 2.802 1.00 0.00 C HETATM 166 CA0 UNL 1 -1.667 -7.293 3.081 1.00 0.00 C HETATM 167 CA1 UNL 1 -2.592 -6.414 2.674 1.00 0.00 C HETATM 168 CA2 UNL 1 -6.168 -4.397 0.895 1.00 0.00 C HETATM 169 O28 UNL 1 -6.641 -4.861 -0.250 1.00 0.00 O HETATM 170 N38 UNL 1 -6.959 -3.781 1.836 1.00 0.00 N HETATM 171 CA3 UNL 1 -8.416 -4.001 1.686 1.00 0.00 C HETATM 172 CA4 UNL 1 -9.230 -3.600 0.589 1.00 0.00 C HETATM 173 CA5 UNL 1 -9.623 -2.212 0.421 1.00 0.00 C HETATM 174 CA6 UNL 1 -10.271 -1.741 -0.841 1.00 0.00 C HETATM 175 N39 UNL 1 -9.448 -1.823 -1.923 1.00 0.00 N HETATM 176 CA7 UNL 1 -9.712 -1.073 -3.206 1.00 0.00 C HETATM 177 N40 UNL 1 -9.629 -1.644 -4.243 1.00 0.00 N HETATM 178 N41 UNL 1 -10.077 0.349 -3.039 1.00 0.00 N HETATM 179 CA8 UNL 1 -8.563 -5.278 2.328 1.00 0.00 C HETATM 180 O29 UNL 1 -7.432 -4.999 3.386 1.00 0.00 O HETATM 181 N42 UNL 1 -8.960 -6.460 2.656 1.00 0.00 N HETATM 182 CA9 UNL 1 -8.276 -7.242 3.820 1.00 0.00 C HETATM 183 CB0 UNL 1 -7.714 -8.452 3.117 1.00 0.00 C HETATM 184 CB1 UNL 1 -6.912 -9.291 4.111 1.00 0.00 C HETATM 185 CB2 UNL 1 -5.551 -8.904 4.145 1.00 0.00 C HETATM 186 CB3 UNL 1 -4.821 -9.787 5.088 1.00 0.00 C HETATM 187 CB4 UNL 1 -5.450 -10.657 5.650 1.00 0.00 C HETATM 188 O30 UNL 1 -4.733 -11.549 6.603 1.00 0.00 O HETATM 189 CB5 UNL 1 -6.800 -11.106 5.667 1.00 0.00 C HETATM 190 CB6 UNL 1 -7.515 -10.245 4.757 1.00 0.00 C HETATM 191 CB7 UNL 1 -9.179 -7.453 4.849 1.00 0.00 C HETATM 192 O31 UNL 1 -10.361 -7.666 5.119 1.00 0.00 O HETATM 193 O32 UNL 1 -8.472 -7.420 6.224 1.00 0.00 O HETATM 194 N43 UNL 1 4.514 -0.261 -3.512 1.00 0.00 N HETATM 195 CB8 UNL 1 5.569 0.601 -3.777 1.00 0.00 C HETATM 196 O33 UNL 1 5.507 1.312 -4.856 1.00 0.00 O HETATM 197 CB9 UNL 1 6.824 0.862 -3.028 1.00 0.00 C HETATM 198 N44 UNL 1 6.562 2.122 -2.323 1.00 0.00 N HETATM 199 CC0 UNL 1 5.829 2.101 -1.133 1.00 0.00 C HETATM 200 O34 UNL 1 4.871 2.929 -0.888 1.00 0.00 O HETATM 201 CC1 UNL 1 6.101 1.099 -0.064 1.00 0.00 C HETATM 202 CC2 UNL 1 7.157 1.821 0.792 1.00 0.00 C HETATM 203 CC3 UNL 1 8.360 2.247 0.018 1.00 0.00 C HETATM 204 CC4 UNL 1 9.131 1.132 -0.635 1.00 0.00 C HETATM 205 CC5 UNL 1 9.300 2.893 1.009 1.00 0.00 C HETATM 206 N45 UNL 1 4.880 0.937 0.709 1.00 0.00 N HETATM 207 CC6 UNL 1 4.081 -0.183 0.902 1.00 0.00 C HETATM 208 O35 UNL 1 2.869 -0.111 0.447 1.00 0.00 O HETATM 209 CC7 UNL 1 4.410 -1.468 1.555 1.00 0.00 C HETATM 210 N46 UNL 1 3.224 -2.275 1.797 1.00 0.00 N HETATM 211 CC8 UNL 1 3.159 -3.234 2.829 1.00 0.00 C HETATM 212 O36 UNL 1 1.998 -3.782 2.963 1.00 0.00 O HETATM 213 CC9 UNL 1 4.183 -3.674 3.755 1.00 0.00 C HETATM 214 CD0 UNL 1 4.417 -5.189 3.589 1.00 0.00 C HETATM 215 O37 UNL 1 5.529 -5.604 4.262 1.00 0.00 O HETATM 216 N47 UNL 1 3.983 -3.416 5.157 1.00 0.00 N HETATM 217 CD1 UNL 1 3.351 -2.437 5.876 1.00 0.00 C HETATM 218 O38 UNL 1 4.128 -1.649 6.599 1.00 0.00 O HETATM 219 CD2 UNL 1 1.890 -2.039 6.037 1.00 0.00 C HETATM 220 CD3 UNL 1 1.150 -3.284 6.334 1.00 0.00 C HETATM 221 CD4 UNL 1 -0.275 -3.213 6.751 1.00 0.00 C HETATM 222 CD5 UNL 1 -0.443 -2.528 8.133 1.00 0.00 C HETATM 223 N48 UNL 1 0.758 -2.323 8.813 1.00 0.00 N HETATM 224 O39 UNL 1 -1.545 -2.242 8.508 1.00 0.00 O HETATM 225 N49 UNL 1 1.545 -1.262 4.896 1.00 0.00 N HETATM 226 CD6 UNL 1 0.442 -0.654 4.308 1.00 0.00 C HETATM 227 O40 UNL 1 0.372 0.682 4.415 1.00 0.00 O HETATM 228 CD7 UNL 1 -0.745 -1.071 3.562 1.00 0.00 C HETATM 229 CD8 UNL 1 -1.057 -2.502 3.398 1.00 0.00 C HETATM 230 N50 UNL 1 -0.658 -0.549 2.173 1.00 0.00 N HETATM 231 CD9 UNL 1 -1.791 -0.468 1.361 1.00 0.00 C HETATM 232 O41 UNL 1 -1.656 -0.557 0.092 1.00 0.00 O HETATM 233 CE0 UNL 1 -3.147 -0.281 1.960 1.00 0.00 C HETATM 234 N51 UNL 1 -4.096 -0.675 0.917 1.00 0.00 N HETATM 235 CE1 UNL 1 -5.182 0.070 0.465 1.00 0.00 C HETATM 236 O42 UNL 1 -6.347 -0.476 0.599 1.00 0.00 O HETATM 237 H1 UNL 1 -4.728 1.518 -4.144 1.00 0.00 H HETATM 238 H2 UNL 1 -5.490 3.095 -4.475 1.00 0.00 H HETATM 239 H3 UNL 1 -6.551 1.720 -4.206 1.00 0.00 H HETATM 240 H4 UNL 1 -4.943 3.311 -2.257 1.00 0.00 H HETATM 241 H5 UNL 1 -6.662 2.834 -2.201 1.00 0.00 H HETATM 242 H6 UNL 1 -4.269 0.904 -2.039 1.00 0.00 H HETATM 243 H7 UNL 1 -5.828 -0.854 -1.639 1.00 0.00 H HETATM 244 H8 UNL 1 -6.328 0.047 -3.074 1.00 0.00 H HETATM 245 H9 UNL 1 -7.253 0.345 -1.595 1.00 0.00 H HETATM 246 H10 UNL 1 -6.154 1.900 0.103 1.00 0.00 H HETATM 247 H11 UNL 1 -3.208 2.034 -0.518 1.00 0.00 H HETATM 248 H12 UNL 1 -4.813 2.835 2.894 1.00 0.00 H HETATM 249 H13 UNL 1 -6.796 3.184 1.913 1.00 0.00 H HETATM 250 H14 UNL 1 -6.483 4.720 2.649 1.00 0.00 H HETATM 251 H15 UNL 1 -7.360 4.552 0.132 1.00 0.00 H HETATM 252 H16 UNL 1 -5.669 4.301 -0.279 1.00 0.00 H HETATM 253 H17 UNL 1 -6.136 6.496 -0.696 1.00 0.00 H HETATM 254 H18 UNL 1 -5.175 6.626 0.858 1.00 0.00 H HETATM 255 H19 UNL 1 -7.831 6.758 1.694 1.00 0.00 H HETATM 256 H20 UNL 1 -6.865 9.502 -1.229 1.00 0.00 H HETATM 257 H21 UNL 1 -8.116 9.591 2.089 1.00 0.00 H HETATM 258 H22 UNL 1 -7.145 10.475 0.863 1.00 0.00 H HETATM 259 H23 UNL 1 -4.695 5.540 3.356 1.00 0.00 H HETATM 260 H24 UNL 1 -2.382 2.690 3.203 1.00 0.00 H HETATM 261 H25 UNL 1 -2.091 3.936 5.933 1.00 0.00 H HETATM 262 H26 UNL 1 -1.541 2.202 5.489 1.00 0.00 H HETATM 263 H27 UNL 1 -5.524 3.491 5.401 1.00 0.00 H HETATM 264 H28 UNL 1 -0.454 3.342 2.361 1.00 0.00 H HETATM 265 H29 UNL 1 1.776 2.891 5.000 1.00 0.00 H HETATM 266 H30 UNL 1 2.349 4.813 6.795 1.00 0.00 H HETATM 267 H31 UNL 1 0.197 2.984 6.787 1.00 0.00 H HETATM 268 H32 UNL 1 0.894 3.822 8.143 1.00 0.00 H HETATM 269 H33 UNL 1 -0.449 4.616 7.358 1.00 0.00 H HETATM 270 H34 UNL 1 1.709 6.700 5.508 1.00 0.00 H HETATM 271 H35 UNL 1 0.026 6.107 5.363 1.00 0.00 H HETATM 272 H36 UNL 1 1.170 6.404 8.128 1.00 0.00 H HETATM 273 H37 UNL 1 0.695 7.872 7.227 1.00 0.00 H HETATM 274 H38 UNL 1 -0.518 6.639 7.518 1.00 0.00 H HETATM 275 H39 UNL 1 2.999 5.538 4.291 1.00 0.00 H HETATM 276 H40 UNL 1 4.391 1.748 4.441 1.00 0.00 H HETATM 277 H41 UNL 1 3.499 2.569 6.504 1.00 0.00 H HETATM 278 H42 UNL 1 5.165 1.986 6.749 1.00 0.00 H HETATM 279 H43 UNL 1 4.657 5.020 6.397 1.00 0.00 H HETATM 280 H44 UNL 1 4.362 4.124 7.900 1.00 0.00 H HETATM 281 H45 UNL 1 7.062 3.700 6.639 1.00 0.00 H HETATM 282 H46 UNL 1 6.779 5.199 7.692 1.00 0.00 H HETATM 283 H47 UNL 1 5.816 2.802 8.950 1.00 0.00 H HETATM 284 H48 UNL 1 6.865 3.036 10.711 1.00 0.00 H HETATM 285 H49 UNL 1 10.037 3.391 9.053 1.00 0.00 H HETATM 286 H50 UNL 1 9.228 4.020 7.572 1.00 0.00 H HETATM 287 H51 UNL 1 6.622 3.780 4.416 1.00 0.00 H HETATM 288 H52 UNL 1 5.793 0.321 4.978 1.00 0.00 H HETATM 289 H53 UNL 1 6.025 0.403 3.214 1.00 0.00 H HETATM 290 H54 UNL 1 8.248 -0.548 5.019 1.00 0.00 H HETATM 291 H55 UNL 1 9.102 -2.202 1.821 1.00 0.00 H HETATM 292 H56 UNL 1 7.616 -1.369 1.301 1.00 0.00 H HETATM 293 H57 UNL 1 7.188 -4.056 2.565 1.00 0.00 H HETATM 294 H58 UNL 1 9.382 -4.711 -0.063 1.00 0.00 H HETATM 295 H59 UNL 1 8.865 -6.477 -1.544 1.00 0.00 H HETATM 296 H60 UNL 1 7.060 -6.284 -1.279 1.00 0.00 H HETATM 297 H61 UNL 1 6.100 -7.163 0.653 1.00 0.00 H HETATM 298 H62 UNL 1 6.358 -8.473 2.842 1.00 0.00 H HETATM 299 H63 UNL 1 8.495 -8.886 3.688 1.00 0.00 H HETATM 300 H64 UNL 1 10.538 -8.014 2.441 1.00 0.00 H HETATM 301 H65 UNL 1 10.301 -6.804 0.433 1.00 0.00 H HETATM 302 H66 UNL 1 7.976 -2.845 -1.534 1.00 0.00 H HETATM 303 H67 UNL 1 8.818 -6.118 -4.016 1.00 0.00 H HETATM 304 H68 UNL 1 6.300 -5.263 -3.254 1.00 0.00 H HETATM 305 H69 UNL 1 4.637 -7.207 -5.692 1.00 0.00 H HETATM 306 H70 UNL 1 5.002 -6.819 -3.275 1.00 0.00 H HETATM 307 H71 UNL 1 3.951 -5.412 -3.352 1.00 0.00 H HETATM 308 H72 UNL 1 2.218 -6.840 -3.841 1.00 0.00 H HETATM 309 H73 UNL 1 4.368 -4.433 -6.438 1.00 0.00 H HETATM 310 H74 UNL 1 2.822 -3.782 -7.823 1.00 0.00 H HETATM 311 H75 UNL 1 2.870 -5.892 -9.258 1.00 0.00 H HETATM 312 H76 UNL 1 1.080 -6.032 -8.767 1.00 0.00 H HETATM 313 H77 UNL 1 1.736 -4.793 -10.920 1.00 0.00 H HETATM 314 H78 UNL 1 -0.006 -4.648 -7.171 1.00 0.00 H HETATM 315 H79 UNL 1 -1.580 -2.833 -8.116 1.00 0.00 H HETATM 316 H80 UNL 1 -0.993 -3.436 -5.597 1.00 0.00 H HETATM 317 H81 UNL 1 -1.272 -1.664 -5.440 1.00 0.00 H HETATM 318 H82 UNL 1 -3.376 -2.085 -6.839 1.00 0.00 H HETATM 319 H83 UNL 1 -3.441 -2.781 -5.155 1.00 0.00 H HETATM 320 H84 UNL 1 -2.800 -4.849 -5.882 1.00 0.00 H HETATM 321 H85 UNL 1 -2.609 -4.393 -7.572 1.00 0.00 H HETATM 322 H86 UNL 1 -5.045 -5.140 -6.329 1.00 0.00 H HETATM 323 H87 UNL 1 -6.113 -2.993 -9.465 1.00 0.00 H HETATM 324 H88 UNL 1 -6.107 -1.684 -6.865 1.00 0.00 H HETATM 325 H89 UNL 1 -7.305 -2.977 -6.855 1.00 0.00 H HETATM 326 H90 UNL 1 -0.349 -0.557 -8.520 1.00 0.00 H HETATM 327 H91 UNL 1 -0.568 1.867 -6.567 1.00 0.00 H HETATM 328 H92 UNL 1 -0.406 2.997 -8.900 1.00 0.00 H HETATM 329 H93 UNL 1 -0.746 1.404 -9.534 1.00 0.00 H HETATM 330 H94 UNL 1 1.588 2.186 -9.340 1.00 0.00 H HETATM 331 H95 UNL 1 1.386 0.536 -8.839 1.00 0.00 H HETATM 332 H96 UNL 1 2.963 1.602 -7.507 1.00 0.00 H HETATM 333 H97 UNL 1 1.948 2.985 -7.138 1.00 0.00 H HETATM 334 H98 UNL 1 1.069 0.214 -6.408 1.00 0.00 H HETATM 335 H99 UNL 1 2.362 2.334 -3.147 1.00 0.00 H HETATM 336 HA0 UNL 1 -0.040 0.501 -3.935 1.00 0.00 H HETATM 337 HA1 UNL 1 1.473 -0.237 -3.344 1.00 0.00 H HETATM 338 HA2 UNL 1 -3.282 2.677 -7.516 1.00 0.00 H HETATM 339 HA3 UNL 1 -2.538 5.897 -6.891 1.00 0.00 H HETATM 340 HA4 UNL 1 -0.736 6.776 -5.745 1.00 0.00 H HETATM 341 HA5 UNL 1 -0.095 5.177 -5.301 1.00 0.00 H HETATM 342 HA6 UNL 1 0.213 4.999 -8.080 1.00 0.00 H HETATM 343 HA7 UNL 1 1.842 7.250 -6.971 1.00 0.00 H HETATM 344 HA8 UNL 1 1.907 5.670 -6.061 1.00 0.00 H HETATM 345 HA9 UNL 1 2.311 5.746 -7.823 1.00 0.00 H HETATM 346 HB0 UNL 1 0.727 7.478 -8.666 1.00 0.00 H HETATM 347 HB1 UNL 1 -0.505 7.809 -7.465 1.00 0.00 H HETATM 348 HB2 UNL 1 -0.952 6.820 -8.978 1.00 0.00 H HETATM 349 HB3 UNL 1 -1.325 5.272 -4.279 1.00 0.00 H HETATM 350 HB4 UNL 1 -1.303 7.026 -3.253 1.00 0.00 H HETATM 351 HB5 UNL 1 -0.513 5.611 -2.048 1.00 0.00 H HETATM 352 HB6 UNL 1 -1.777 5.444 -0.841 1.00 0.00 H HETATM 353 HB7 UNL 1 -2.731 3.855 -2.608 1.00 0.00 H HETATM 354 HB8 UNL 1 -3.154 7.919 -1.176 1.00 0.00 H HETATM 355 HB9 UNL 1 0.666 8.286 -0.209 1.00 0.00 H HETATM 356 HC0 UNL 1 -0.148 9.885 1.378 1.00 0.00 H HETATM 357 HC1 UNL 1 -0.190 8.190 1.345 1.00 0.00 H HETATM 358 HC2 UNL 1 -1.837 7.707 2.000 1.00 0.00 H HETATM 359 HC3 UNL 1 -2.939 8.624 0.905 1.00 0.00 H HETATM 360 HC4 UNL 1 -3.170 10.425 2.059 1.00 0.00 H HETATM 361 HC5 UNL 1 -1.770 10.212 3.211 1.00 0.00 H HETATM 362 HC6 UNL 1 -3.754 8.042 3.289 1.00 0.00 H HETATM 363 HC7 UNL 1 -4.597 10.535 6.220 1.00 0.00 H HETATM 364 HC8 UNL 1 -3.692 11.909 4.530 1.00 0.00 H HETATM 365 HC9 UNL 1 -4.608 11.242 3.000 1.00 0.00 H HETATM 366 HD0 UNL 1 0.972 9.640 -1.975 1.00 0.00 H HETATM 367 HD1 UNL 1 -0.351 13.034 -2.390 1.00 0.00 H HETATM 368 HD2 UNL 1 1.860 14.125 -1.244 1.00 0.00 H HETATM 369 HD3 UNL 1 0.573 13.856 0.030 1.00 0.00 H HETATM 370 HD4 UNL 1 2.912 12.642 0.287 1.00 0.00 H HETATM 371 HD5 UNL 1 1.485 11.544 0.260 1.00 0.00 H HETATM 372 HD6 UNL 1 2.682 10.620 -1.435 1.00 0.00 H HETATM 373 HD7 UNL 1 3.566 12.137 -1.903 1.00 0.00 H HETATM 374 HD8 UNL 1 -0.840 12.253 -4.431 1.00 0.00 H HETATM 375 HD9 UNL 1 0.529 12.910 -5.380 1.00 0.00 H HETATM 376 HE0 UNL 1 -0.659 11.308 -6.580 1.00 0.00 H HETATM 377 HE1 UNL 1 -0.395 10.126 -5.416 1.00 0.00 H HETATM 378 HE2 UNL 1 8.798 -5.422 -6.159 1.00 0.00 H HETATM 379 HE3 UNL 1 9.916 -4.457 -5.228 1.00 0.00 H HETATM 380 HE4 UNL 1 4.919 -2.318 -5.715 1.00 0.00 H HETATM 381 HE5 UNL 1 4.976 -3.462 -4.330 1.00 0.00 H HETATM 382 HE6 UNL 1 3.246 -1.689 -4.381 1.00 0.00 H HETATM 383 HE7 UNL 1 2.184 -2.868 -3.633 1.00 0.00 H HETATM 384 HE8 UNL 1 1.630 -4.918 -2.786 1.00 0.00 H HETATM 385 HE9 UNL 1 2.706 -4.032 -0.067 1.00 0.00 H HETATM 386 HF0 UNL 1 3.438 -5.254 -1.054 1.00 0.00 H HETATM 387 HF1 UNL 1 0.026 -7.317 -0.321 1.00 0.00 H HETATM 388 HF2 UNL 1 0.973 -7.127 -1.792 1.00 0.00 H HETATM 389 HF3 UNL 1 -0.753 -5.062 -1.371 1.00 0.00 H HETATM 390 HF4 UNL 1 -2.218 -2.478 -1.682 1.00 0.00 H HETATM 391 HF5 UNL 1 -1.983 -4.130 -3.510 1.00 0.00 H HETATM 392 HF6 UNL 1 -3.704 -3.927 -2.988 1.00 0.00 H HETATM 393 HF7 UNL 1 -2.523 -5.789 -1.454 1.00 0.00 H HETATM 394 HF8 UNL 1 -4.630 -3.576 -0.737 1.00 0.00 H HETATM 395 HF9 UNL 1 -4.250 -4.344 1.987 1.00 0.00 H HETATM 396 HG0 UNL 1 -5.661 -6.404 1.906 1.00 0.00 H HETATM 397 HG1 UNL 1 -5.088 -6.725 0.291 1.00 0.00 H HETATM 398 HG2 UNL 1 -4.177 -8.687 0.694 1.00 0.00 H HETATM 399 HG3 UNL 1 -2.328 -10.148 1.621 1.00 0.00 H HETATM 400 HG4 UNL 1 -0.728 -9.228 3.171 1.00 0.00 H HETATM 401 HG5 UNL 1 -0.932 -6.738 3.829 1.00 0.00 H HETATM 402 HG6 UNL 1 -2.720 -5.373 2.916 1.00 0.00 H HETATM 403 HG7 UNL 1 -6.590 -3.220 2.620 1.00 0.00 H HETATM 404 HG8 UNL 1 -8.776 -3.186 2.548 1.00 0.00 H HETATM 405 HG9 UNL 1 -8.703 -3.916 -0.417 1.00 0.00 H HETATM 406 HH0 UNL 1 -10.173 -4.221 0.614 1.00 0.00 H HETATM 407 HH1 UNL 1 -10.502 -2.058 1.188 1.00 0.00 H HETATM 408 HH2 UNL 1 -8.821 -1.500 0.776 1.00 0.00 H HETATM 409 HH3 UNL 1 -10.563 -0.653 -0.627 1.00 0.00 H HETATM 410 HH4 UNL 1 -11.220 -2.370 -0.960 1.00 0.00 H HETATM 411 HH5 UNL 1 -8.527 -2.365 -2.071 1.00 0.00 H HETATM 412 HH6 UNL 1 -9.499 -2.317 -4.915 1.00 0.00 H HETATM 413 HH7 UNL 1 -10.589 0.797 -3.798 1.00 0.00 H HETATM 414 HH8 UNL 1 -9.770 0.882 -2.186 1.00 0.00 H HETATM 415 HH9 UNL 1 -9.712 -7.057 2.279 1.00 0.00 H HETATM 416 HI0 UNL 1 -7.349 -6.635 4.103 1.00 0.00 H HETATM 417 HI1 UNL 1 -8.583 -9.090 2.799 1.00 0.00 H HETATM 418 HI2 UNL 1 -7.071 -8.214 2.263 1.00 0.00 H HETATM 419 HI3 UNL 1 -5.132 -8.136 3.654 1.00 0.00 H HETATM 420 HI4 UNL 1 -3.757 -9.470 5.045 1.00 0.00 H HETATM 421 HI5 UNL 1 -3.771 -11.333 6.729 1.00 0.00 H HETATM 422 HI6 UNL 1 -7.183 -11.863 6.173 1.00 0.00 H HETATM 423 HI7 UNL 1 -8.585 -10.535 4.687 1.00 0.00 H HETATM 424 HI8 UNL 1 -8.627 -6.457 6.585 1.00 0.00 H HETATM 425 HI9 UNL 1 3.664 0.208 -2.987 1.00 0.00 H HETATM 426 HJ0 UNL 1 7.063 0.055 -2.321 1.00 0.00 H HETATM 427 HJ1 UNL 1 7.672 1.093 -3.704 1.00 0.00 H HETATM 428 HJ2 UNL 1 6.888 3.019 -2.715 1.00 0.00 H HETATM 429 HJ3 UNL 1 6.461 0.140 -0.386 1.00 0.00 H HETATM 430 HJ4 UNL 1 7.540 1.079 1.544 1.00 0.00 H HETATM 431 HJ5 UNL 1 6.694 2.653 1.293 1.00 0.00 H HETATM 432 HJ6 UNL 1 8.128 3.066 -0.712 1.00 0.00 H HETATM 433 HJ7 UNL 1 10.124 0.957 -0.129 1.00 0.00 H HETATM 434 HJ8 UNL 1 9.445 1.417 -1.689 1.00 0.00 H HETATM 435 HJ9 UNL 1 8.638 0.147 -0.590 1.00 0.00 H HETATM 436 HK0 UNL 1 10.044 3.468 0.398 1.00 0.00 H HETATM 437 HK1 UNL 1 8.769 3.613 1.634 1.00 0.00 H HETATM 438 HK2 UNL 1 9.805 2.099 1.595 1.00 0.00 H HETATM 439 HK3 UNL 1 4.556 1.845 1.172 1.00 0.00 H HETATM 440 HK4 UNL 1 4.852 -1.361 2.566 1.00 0.00 H HETATM 441 HK5 UNL 1 5.139 -2.081 0.993 1.00 0.00 H HETATM 442 HK6 UNL 1 2.402 -2.141 1.177 1.00 0.00 H HETATM 443 HK7 UNL 1 5.205 -3.257 3.427 1.00 0.00 H HETATM 444 HK8 UNL 1 4.331 -5.499 2.525 1.00 0.00 H HETATM 445 HK9 UNL 1 3.537 -5.678 4.119 1.00 0.00 H HETATM 446 HL0 UNL 1 5.350 -6.326 4.887 1.00 0.00 H HETATM 447 HL1 UNL 1 4.501 -4.160 5.777 1.00 0.00 H HETATM 448 HL2 UNL 1 1.809 -1.455 6.993 1.00 0.00 H HETATM 449 HL3 UNL 1 1.716 -3.779 7.193 1.00 0.00 H HETATM 450 HL4 UNL 1 1.297 -4.098 5.556 1.00 0.00 H HETATM 451 HL5 UNL 1 -0.965 -2.716 6.080 1.00 0.00 H HETATM 452 HL6 UNL 1 -0.638 -4.249 6.896 1.00 0.00 H HETATM 453 HL7 UNL 1 0.987 -1.432 9.281 1.00 0.00 H HETATM 454 HL8 UNL 1 1.541 -3.054 8.952 1.00 0.00 H HETATM 455 HL9 UNL 1 2.442 -1.042 4.293 1.00 0.00 H HETATM 456 HM0 UNL 1 -1.683 -0.566 3.984 1.00 0.00 H HETATM 457 HM1 UNL 1 -1.059 -2.842 2.335 1.00 0.00 H HETATM 458 HM2 UNL 1 -0.297 -3.102 3.895 1.00 0.00 H HETATM 459 HM3 UNL 1 -2.095 -2.774 3.788 1.00 0.00 H HETATM 460 HM4 UNL 1 0.295 -0.281 1.865 1.00 0.00 H HETATM 461 HM5 UNL 1 -3.267 0.730 2.308 1.00 0.00 H HETATM 462 HM6 UNL 1 -3.236 -0.976 2.825 1.00 0.00 H HETATM 463 HM7 UNL 1 -3.900 -1.624 0.518 1.00 0.00 H CONECT 1 2 237 238 239 CONECT 2 3 240 241 CONECT 3 4 5 242 CONECT 4 243 244 245 CONECT 5 6 235 246 CONECT 6 7 247 CONECT 7 8 8 9 CONECT 9 10 17 248 CONECT 10 11 249 250 CONECT 11 12 251 252 CONECT 12 13 253 254 CONECT 13 14 255 CONECT 14 15 15 16 CONECT 15 256 CONECT 16 257 258 CONECT 17 18 259 CONECT 18 19 19 20 CONECT 20 21 25 260 CONECT 21 22 261 262 CONECT 22 23 23 24 CONECT 24 263 CONECT 25 26 264 CONECT 26 27 27 28 CONECT 28 29 33 265 CONECT 29 30 31 266 CONECT 30 267 268 269 CONECT 31 32 270 271 CONECT 32 272 273 274 CONECT 33 34 275 CONECT 34 35 35 36 CONECT 36 37 44 276 CONECT 37 38 277 278 CONECT 38 39 279 280 CONECT 39 40 281 282 CONECT 40 41 283 CONECT 41 42 42 43 CONECT 42 284 CONECT 43 285 286 CONECT 44 45 287 CONECT 45 46 46 47 CONECT 47 48 288 289 CONECT 48 49 290 CONECT 49 50 50 51 CONECT 51 52 291 292 CONECT 52 53 293 CONECT 53 54 54 55 CONECT 55 56 63 294 CONECT 56 57 295 296 CONECT 57 58 58 62 CONECT 58 59 297 CONECT 59 60 60 298 CONECT 60 61 299 CONECT 61 62 62 300 CONECT 62 301 CONECT 63 64 302 CONECT 64 65 65 66 CONECT 66 67 138 303 CONECT 67 68 304 CONECT 68 69 69 70 CONECT 70 71 73 305 CONECT 71 72 306 307 CONECT 72 308 CONECT 73 74 309 CONECT 74 75 75 76 CONECT 76 77 79 310 CONECT 77 78 311 312 CONECT 78 313 CONECT 79 80 314 CONECT 80 81 81 82 CONECT 82 83 90 315 CONECT 83 84 316 317 CONECT 84 85 318 319 CONECT 85 86 320 321 CONECT 86 87 322 CONECT 87 88 88 89 CONECT 88 323 CONECT 89 324 325 CONECT 90 91 326 CONECT 91 92 92 93 CONECT 93 94 101 327 CONECT 94 95 328 329 CONECT 95 96 330 331 CONECT 96 97 332 333 CONECT 97 98 334 CONECT 98 99 99 100 CONECT 99 335 CONECT 100 336 337 CONECT 101 102 338 CONECT 102 103 103 104 CONECT 104 105 109 339 CONECT 105 106 340 341 CONECT 106 107 108 342 CONECT 107 343 344 345 CONECT 108 346 347 348 CONECT 109 110 349 CONECT 110 111 111 112 CONECT 112 113 115 350 CONECT 113 114 351 352 CONECT 114 353 CONECT 115 116 354 CONECT 116 117 117 118 CONECT 118 119 126 355 CONECT 119 120 356 357 CONECT 120 121 358 359 CONECT 121 122 360 361 CONECT 122 123 362 CONECT 123 124 124 125 CONECT 124 363 CONECT 125 364 365 CONECT 126 127 366 CONECT 127 128 128 129 CONECT 129 130 133 367 CONECT 130 131 368 369 CONECT 131 132 370 371 CONECT 132 133 372 373 CONECT 133 134 CONECT 134 135 135 136 CONECT 136 137 374 375 CONECT 137 376 377 CONECT 138 139 378 379 CONECT 139 140 CONECT 140 141 CONECT 141 142 380 381 CONECT 142 143 194 382 CONECT 143 144 144 145 CONECT 145 146 383 CONECT 146 147 151 384 CONECT 147 148 385 386 CONECT 148 149 150 150 CONECT 149 387 388 CONECT 151 152 152 153 CONECT 153 154 389 CONECT 154 155 157 390 CONECT 155 156 391 392 CONECT 156 393 CONECT 157 158 158 159 CONECT 159 160 394 CONECT 160 161 168 395 CONECT 161 162 396 397 CONECT 162 163 163 167 CONECT 163 164 398 CONECT 164 165 165 399 CONECT 165 166 400 CONECT 166 167 167 401 CONECT 167 402 CONECT 168 169 169 170 CONECT 170 171 403 CONECT 171 172 179 404 CONECT 172 173 405 406 CONECT 173 174 407 408 CONECT 174 175 409 410 CONECT 175 176 411 CONECT 176 177 177 178 CONECT 177 412 CONECT 178 413 414 CONECT 179 180 180 181 CONECT 181 182 415 CONECT 182 183 191 416 CONECT 183 184 417 418 CONECT 184 185 185 190 CONECT 185 186 419 CONECT 186 187 187 420 CONECT 187 188 189 CONECT 188 421 CONECT 189 190 190 422 CONECT 190 423 CONECT 191 192 192 193 CONECT 193 424 CONECT 194 195 425 CONECT 195 196 196 197 CONECT 197 198 426 427 CONECT 198 199 428 CONECT 199 200 200 201 CONECT 201 202 206 429 CONECT 202 203 430 431 CONECT 203 204 205 432 CONECT 204 433 434 435 CONECT 205 436 437 438 CONECT 206 207 439 CONECT 207 208 208 209 CONECT 209 210 440 441 CONECT 210 211 442 CONECT 211 212 212 213 CONECT 213 214 216 443 CONECT 214 215 444 445 CONECT 215 446 CONECT 216 217 447 CONECT 217 218 218 219 CONECT 219 220 225 448 CONECT 220 221 449 450 CONECT 221 222 451 452 CONECT 222 223 224 224 CONECT 223 453 454 CONECT 225 226 455 CONECT 226 227 227 228 CONECT 228 229 230 456 CONECT 229 457 458 459 CONECT 230 231 460 CONECT 231 232 232 233 CONECT 233 234 461 462 CONECT 234 235 463 CONECT 235 236 236 END SMILES for HMDB0248717 (Atrial natriuretic factor prohormone (103-125))CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(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)CN)C(C)CC INCHI for HMDB0248717 (Atrial natriuretic factor prohormone (103-125))InChI=1S/C141H227N51O42S2/c1-10-71(7)109-133(231)167-59-103(202)168-73(9)111(209)172-84(40-41-100(143)199)119(217)184-92(62-193)114(212)166-60-105(204)170-85(49-69(3)4)112(210)165-61-106(205)171-97(130(228)181-89(54-101(144)200)124(222)187-94(64-195)127(225)180-88(52-75-27-16-13-17-28-75)123(221)175-80(31-20-44-159-138(149)150)116(214)183-91(135(233)234)53-76-36-38-77(198)39-37-76)67-235-236-68-98(131(229)179-87(51-74-25-14-12-15-26-74)113(211)164-57-102(201)163-58-104(203)169-78(29-18-42-157-136(145)146)120(218)191-110(72(8)11-2)134(232)182-90(55-108(207)208)125(223)176-83(121(219)190-109)34-23-47-162-141(155)156)189-129(227)96(66-197)188-128(226)95(65-196)186-117(215)81(32-21-45-160-139(151)152)173-115(213)79(30-19-43-158-137(147)148)174-122(220)86(50-70(5)6)178-126(224)93(63-194)185-118(216)82(33-22-46-161-140(153)154)177-132(230)99-35-24-48-192(99)107(206)56-142/h12-17,25-28,36-39,69-73,78-99,109-110,193-198H,10-11,18-24,29-35,40-68,142H2,1-9H3,(H2,143,199)(H2,144,200)(H,163,201)(H,164,211)(H,165,210)(H,166,212)(H,167,231)(H,168,202)(H,169,203)(H,170,204)(H,171,205)(H,172,209)(H,173,213)(H,174,220)(H,175,221)(H,176,223)(H,177,230)(H,178,224)(H,179,229)(H,180,225)(H,181,228)(H,182,232)(H,183,214)(H,184,217)(H,185,216)(H,186,215)(H,187,222)(H,188,226)(H,189,227)(H,190,219)(H,191,218)(H,207,208)(H,233,234)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)(H4,155,156,162) 3D Structure for HMDB0248717 (Atrial natriuretic factor prohormone (103-125)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C141H227N51O42S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 3372.8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 3370.663612901 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-(2-{2-[2-(2-{[52-(2-{2-[2-(2-{2-[2-(2-{[1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-3-hydroxypropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido}-3-hydroxypropanamido)-49-benzyl-28,37-bis(butan-2-yl)-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-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 | 2-(2-{2-[2-(2-{[52-(2-{2-[2-(2-{2-[2-(2-{[1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-3-hydroxypropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido}-3-hydroxypropanamido)-49-benzyl-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-28,37-bis(sec-butyl)-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(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)CN)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C141H227N51O42S2/c1-10-71(7)109-133(231)167-59-103(202)168-73(9)111(209)172-84(40-41-100(143)199)119(217)184-92(62-193)114(212)166-60-105(204)170-85(49-69(3)4)112(210)165-61-106(205)171-97(130(228)181-89(54-101(144)200)124(222)187-94(64-195)127(225)180-88(52-75-27-16-13-17-28-75)123(221)175-80(31-20-44-159-138(149)150)116(214)183-91(135(233)234)53-76-36-38-77(198)39-37-76)67-235-236-68-98(131(229)179-87(51-74-25-14-12-15-26-74)113(211)164-57-102(201)163-58-104(203)169-78(29-18-42-157-136(145)146)120(218)191-110(72(8)11-2)134(232)182-90(55-108(207)208)125(223)176-83(121(219)190-109)34-23-47-162-141(155)156)189-129(227)96(66-197)188-128(226)95(65-196)186-117(215)81(32-21-45-160-139(151)152)173-115(213)79(30-19-43-158-137(147)148)174-122(220)86(50-70(5)6)178-126(224)93(63-194)185-118(216)82(33-22-46-161-140(153)154)177-132(230)99-35-24-48-192(99)107(206)56-142/h12-17,25-28,36-39,69-73,78-99,109-110,193-198H,10-11,18-24,29-35,40-68,142H2,1-9H3,(H2,143,199)(H2,144,200)(H,163,201)(H,164,211)(H,165,210)(H,166,212)(H,167,231)(H,168,202)(H,169,203)(H,170,204)(H,171,205)(H,172,209)(H,173,213)(H,174,220)(H,175,221)(H,176,223)(H,177,230)(H,178,224)(H,179,229)(H,180,225)(H,181,228)(H,182,232)(H,183,214)(H,184,217)(H,185,216)(H,186,215)(H,187,222)(H,188,226)(H,189,227)(H,190,219)(H,191,218)(H,207,208)(H,233,234)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)(H4,155,156,162) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XXPVSJGWOXCVLF-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| 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 |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 155886891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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