Showing metabocard for Fibrinopeptide B (HMDB0242174)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-08-27 21:39:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-10-01 18:25:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0242174 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Fibrinopeptide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Fibrinopeptide B belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on Fibrinopeptide B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0242174 (Fibrinopeptide B)
Mrv1652308272123492D
122124 0 0 1 0 999 V2000
-5.1030 9.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 10.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 4.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 -2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 4.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9984 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 -2.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -1.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4794 4.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9394 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 8.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 -0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 9.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 -0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2896 4.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1081 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 -0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 7.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 5.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 10.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9689 1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 9.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 2.6666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6482 2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9984 -1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 9.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6726 0.0161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0228 1.7311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1292 3.7579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3781 1.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2684 0.3279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2126 3.7579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7527 7.4998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5629 5.4730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1587 1.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8624 4.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 6.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 9.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 10.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9131 2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9131 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 9.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7790 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7822 9.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 6.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 4.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 8.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6398 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 4.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 5.9407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1799 5.1611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9099 3.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8297 4.6934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 0.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 10.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4288 2.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 10.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 2.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5891 3.1343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 0.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 6.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 8.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 10.3062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 5.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 6.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 10.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 1.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 9.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 -0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1831 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4532 2.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 5.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6431 4.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 4.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 9.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 -0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 1.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 1.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 3.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 7.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 4.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 2.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 8.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 4.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3993 5.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 2.5107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 10.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 -0.7635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 1.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6693 4.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 2.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 2.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 6.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 4.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6988 2.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 9.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 4 2 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
11 6 1 0 0 0 0
12 7 2 0 0 0 0
13 8 1 0 0 0 0
14 9 2 0 0 0 0
15 10 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 10 1 0 0 0 0
31 1 1 0 0 0 0
31 2 1 0 0 0 0
32 3 1 6 0 0 0
33 11 2 0 0 0 0
33 12 1 0 0 0 0
33 23 1 0 0 0 0
34 13 2 0 0 0 0
34 14 1 0 0 0 0
34 24 1 0 0 0 0
35 16 1 0 0 0 0
36 17 1 0 0 0 0
37 18 1 0 0 0 0
38 15 1 0 0 0 0
39 23 1 0 0 0 0
40 24 1 0 0 0 0
41 25 1 0 0 0 0
42 26 1 0 0 0 0
43 27 1 0 0 0 0
44 30 1 0 0 0 0
45 25 1 0 0 0 0
46 26 1 0 0 0 0
47 19 1 0 0 0 0
48 28 1 0 0 0 0
49 29 1 0 0 0 0
50 20 1 0 0 0 0
51 21 1 0 0 0 0
52 27 1 0 0 0 0
53 31 1 0 0 0 0
54 32 1 0 0 0 0
35 55 1 1 0 0 0
56 36 1 0 0 0 0
57 37 1 0 0 0 0
58 39 1 0 0 0 0
59 40 1 0 0 0 0
60 41 1 0 0 0 0
61 42 1 0 0 0 0
62 43 1 0 0 0 0
63 44 1 0 0 0 0
64 53 1 0 0 0 0
65 38 1 0 0 0 0
67 45 2 0 0 0 0
68 46 2 0 0 0 0
69 66 2 0 0 0 0
70 66 1 0 0 0 0
71 22 1 0 0 0 0
71 66 1 0 0 0 0
72 28 1 4 0 0 0
72 56 2 0 0 0 0
73 29 1 4 0 0 0
73 55 2 0 0 0 0
74 32 1 0 0 0 0
74 63 2 0 0 0 0
75 35 1 0 0 0 0
75 47 2 0 0 0 0
39 76 1 6 0 0 0
76 48 2 0 0 0 0
36 77 1 1 0 0 0
77 57 2 0 0 0 0
37 78 1 1 0 0 0
78 60 2 0 0 0 0
38 79 1 1 0 0 0
79 54 2 0 0 0 0
40 80 1 1 0 0 0
80 58 2 0 0 0 0
41 81 1 6 0 0 0
81 62 2 0 0 0 0
43 82 1 1 0 0 0
82 61 2 0 0 0 0
42 83 1 6 0 0 0
83 64 2 0 0 0 0
44 84 1 1 0 0 0
84 59 2 0 0 0 0
85 49 2 0 0 0 0
53 85 1 1 0 0 0
86 30 1 0 0 0 0
87 45 1 0 0 0 0
88 46 1 0 0 0 0
89 47 1 0 0 0 0
48 90 1 4 0 0 0
49 91 1 4 0 0 0
92 50 2 0 0 0 0
93 50 1 0 0 0 0
94 51 2 0 0 0 0
95 51 1 0 0 0 0
96 52 2 0 0 0 0
97 52 1 0 0 0 0
54 98 1 4 0 0 0
99 55 1 0 0 0 0
100 56 1 0 0 0 0
57101 1 4 0 0 0
58102 1 4 0 0 0
59103 1 4 0 0 0
60104 1 4 0 0 0
61105 1 4 0 0 0
62106 1 4 0 0 0
63107 1 4 0 0 0
64108 1 4 0 0 0
109 65 2 0 0 0 0
110 65 1 0 0 0 0
32111 1 1 0 0 0
35112 1 6 0 0 0
36113 1 1 0 0 0
37114 1 1 0 0 0
38115 1 1 0 0 0
39116 1 6 0 0 0
40117 1 1 0 0 0
41118 1 6 0 0 0
42119 1 6 0 0 0
43120 1 1 0 0 0
44121 1 1 0 0 0
53122 1 1 0 0 0
M END
3D MOL for HMDB0242174 (Fibrinopeptide B)HMDB0242174
RDKit 3D
Fibrinopeptide B
203205 0 0 0 0 0 0 0 0999 V2000
-13.0462 0.2046 4.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8831 -0.1959 3.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3436 -0.0273 3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5741 0.6871 2.2164 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3613 0.3314 1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.7134 -0.7793 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4260 -2.0348 1.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5547 -0.7866 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6768 0.5423 -1.1279 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.9650 0.7608 -2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0447 2.1335 -2.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2130 -0.2645 -3.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.3677 0.2122 -4.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5558 -0.2664 -3.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0201 -1.4665 -2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8556 -2.4874 -2.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.7612 -1.4350 -2.7809 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0983 0.6352 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2094 1.0928 2.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7725 0.1782 0.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4494 0.0673 0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8564 1.4654 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6857 2.2258 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1779 2.6955 -1.9788 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0202 2.4324 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5487 -0.6766 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9948 -1.8600 1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4168 -0.1429 1.3779 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3480 -0.6022 2.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8875 -0.6544 3.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 -1.1258 4.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0284 -0.3485 5.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7579 -2.5007 4.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8012 -1.9294 1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7059 -3.0134 2.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 -2.1838 1.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 -1.8687 0.8776 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3434 -2.1503 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -1.4404 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 -1.0406 -2.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 -1.2104 -0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 -0.5919 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -0.4190 2.7858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 0.3537 0.7687 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 0.9930 -0.3534 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2676 2.5184 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7396 2.7527 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3545 2.2310 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5669 1.9683 -1.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 2.0115 -2.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4666 0.9505 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 1.6271 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8772 0.3075 0.5392 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 0.2116 0.5914 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9937 -0.9480 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 -0.7439 2.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8582 -1.8631 3.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9982 -1.9096 4.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 -2.8828 3.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 0.1686 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 -0.8776 -1.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 1.0841 -1.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 1.1817 -2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 1.5732 -2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 1.8548 -3.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 1.6126 -1.2882 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 1.9165 -0.7057 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4600 1.8910 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6079 2.1699 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3147 1.1572 2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4396 1.3954 3.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8765 2.6814 3.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1718 3.7132 2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 3.4667 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6743 0.9664 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 1.0348 -2.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3382 0.1360 -0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2940 -0.7517 -1.0594 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8448 -2.2074 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5820 -2.6336 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3521 -2.5008 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1399 -2.9080 2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1581 -3.4603 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3966 -3.6006 2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5994 -3.1939 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9364 -0.3561 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6593 0.8242 -2.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8524 -1.0693 -3.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4884 -0.6679 -4.5886 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0900 0.6419 -5.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7548 0.6402 -5.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9767 -0.7766 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8517 -0.3909 -5.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4042 -1.2358 -3.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7181 -1.4574 -2.8320 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7713 -1.1989 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9677 -0.6626 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1715 -0.8365 -0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9190 0.1839 -1.5904 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1762 0.9819 -0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8527 0.0404 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1338 -0.4462 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8417 -1.3931 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1349 -0.6752 2.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0713 0.3721 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5204 0.7952 3.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5797 1.0277 1.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0520 2.0998 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4659 2.2716 -1.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4506 3.0120 0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6591 -0.0051 5.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1512 -0.4345 4.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7346 1.2575 4.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7284 -1.2869 3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5319 -0.1977 4.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9110 -0.7717 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6388 1.0034 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7611 1.7544 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0571 -2.8062 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9473 -1.3782 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5245 -1.2413 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1541 2.5787 -2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3055 -0.4898 -3.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2718 -0.3458 -5.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3372 1.3008 -4.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3840 -0.5535 -4.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9188 0.4908 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2163 -2.3770 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4963 0.5096 3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4132 -0.3808 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8283 1.3304 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8683 1.9906 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7724 3.2224 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3031 3.0350 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3455 -2.6480 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5548 0.1527 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7437 -1.3616 3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2308 0.3584 3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6089 -2.9434 5.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3055 -3.8988 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 -2.6720 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -3.2275 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 -1.8678 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7593 -0.5452 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4365 -1.2439 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -1.0617 3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 0.5860 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 2.9800 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 2.9705 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1458 2.1588 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9676 3.8263 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 2.7110 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 1.9172 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 1.1338 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 -0.9573 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 -1.9184 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 -0.6602 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 0.2021 3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 -3.5284 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 -1.0823 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 1.9576 -3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3273 0.2276 -3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 1.1635 -4.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9120 2.9575 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9901 0.8852 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 2.6131 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 0.1111 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9993 0.5958 3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7428 2.8753 3.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5415 4.7221 2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5551 4.2861 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2587 1.9165 -3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1555 -0.7546 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 -2.3459 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6128 -2.8357 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 -2.0697 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1731 -2.7996 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0428 -3.7926 4.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2171 -4.0352 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5745 -3.3055 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4259 1.6225 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2448 -1.4395 -5.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6488 0.7374 -6.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4013 1.5256 -4.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6161 0.2624 -6.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0590 0.5622 -5.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8022 -2.5643 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7433 -1.5256 -3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5531 -1.8265 -4.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7844 -0.1443 -4.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5290 -0.1276 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1887 1.2966 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0243 0.5042 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2219 -0.8514 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8629 -1.0337 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7806 0.3740 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7720 -1.7939 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1560 -2.2299 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6236 -0.9470 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1831 0.3534 4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4029 2.0530 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1441 0.4839 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1411 3.9866 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 3
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
4 18 1 0
18 19 1 0
18 20 2 3
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 3
23 25 1 0
21 26 1 0
26 27 1 0
26 28 2 3
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
29 34 1 0
34 35 1 0
34 36 2 3
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 3
39 41 1 0
37 42 1 0
42 43 1 0
42 44 2 3
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
45 51 1 0
51 52 1 0
51 53 2 3
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
54 60 1 0
60 61 1 0
60 62 2 3
62 63 1 0
63 64 1 0
64 65 1 0
64 66 2 3
66 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
70 71 1 0
71 72 2 0
72 73 1 0
73 74 2 0
67 75 1 0
75 76 1 0
75 77 2 3
77 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
78 86 1 0
86 87 1 0
86 88 2 3
88 89 1 0
89 90 1 0
90 91 1 0
89 92 1 0
92 93 1 0
92 94 2 3
94 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
97 99 2 3
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 2 3
105107 1 0
100108 1 0
108109 2 0
108110 1 0
17 12 1 0
74 69 1 0
85 80 1 0
1111 1 0
1112 1 0
1113 1 0
2114 1 0
3115 1 0
3116 1 0
3117 1 0
4118 1 1
7119 1 0
8120 1 0
8121 1 0
11122 1 0
12123 1 6
13124 1 0
13125 1 0
14126 1 0
14127 1 0
16128 1 0
19129 1 0
21130 1 6
22131 1 0
22132 1 0
24133 1 0
25134 1 0
27135 1 0
29136 1 1
30137 1 0
30138 1 0
33139 1 0
35140 1 0
37141 1 1
38142 1 0
38143 1 0
40144 1 0
41145 1 0
43146 1 0
45147 1 6
46148 1 0
46149 1 0
47150 1 0
47151 1 0
50152 1 0
52153 1 0
54154 1 1
55155 1 0
55156 1 0
56157 1 0
56158 1 0
59159 1 0
61160 1 0
63161 1 0
63162 1 0
65163 1 0
67164 1 6
68165 1 0
68166 1 0
70167 1 0
71168 1 0
72169 1 0
73170 1 0
74171 1 0
76172 1 0
78173 1 1
79174 1 0
79175 1 0
81176 1 0
82177 1 0
83178 1 0
84179 1 0
85180 1 0
87181 1 0
89182 1 6
90183 1 0
90184 1 0
91185 1 0
93186 1 0
95187 1 1
96188 1 0
96189 1 0
96190 1 0
98191 1 0
100192 1 1
101193 1 0
101194 1 0
102195 1 0
102196 1 0
103197 1 0
103198 1 0
104199 1 0
106200 1 0
107201 1 0
107202 1 0
110203 1 0
M END
3D SDF for HMDB0242174 (Fibrinopeptide B)
Mrv1652308272123492D
122124 0 0 1 0 999 V2000
-5.1030 9.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 10.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 4.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 -2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 4.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9984 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 -2.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -1.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4794 4.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9394 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 8.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 -0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 9.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 -0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2896 4.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1081 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 -0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 7.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 5.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 10.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9689 1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 9.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 2.6666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6482 2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9984 -1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 9.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6726 0.0161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0228 1.7311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1292 3.7579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3781 1.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2684 0.3279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2126 3.7579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7527 7.4998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5629 5.4730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1587 1.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8624 4.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 6.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 9.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 10.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9131 2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9131 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 9.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7790 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7822 9.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 6.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 4.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 8.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6398 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 4.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 5.9407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1799 5.1611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9099 3.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8297 4.6934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 0.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 10.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4288 2.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 10.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 2.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5891 3.1343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 0.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 6.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 8.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 10.3062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 5.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 6.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 10.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 1.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 9.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 -0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1831 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4532 2.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 5.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6431 4.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 4.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 9.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 -0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 1.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 1.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 3.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 7.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 4.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 2.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 8.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 4.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3993 5.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 2.5107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 10.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 -0.7635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 1.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6693 4.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 2.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 2.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 6.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 4.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6988 2.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 9.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 4 2 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
11 6 1 0 0 0 0
12 7 2 0 0 0 0
13 8 1 0 0 0 0
14 9 2 0 0 0 0
15 10 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 10 1 0 0 0 0
31 1 1 0 0 0 0
31 2 1 0 0 0 0
32 3 1 6 0 0 0
33 11 2 0 0 0 0
33 12 1 0 0 0 0
33 23 1 0 0 0 0
34 13 2 0 0 0 0
34 14 1 0 0 0 0
34 24 1 0 0 0 0
35 16 1 0 0 0 0
36 17 1 0 0 0 0
37 18 1 0 0 0 0
38 15 1 0 0 0 0
39 23 1 0 0 0 0
40 24 1 0 0 0 0
41 25 1 0 0 0 0
42 26 1 0 0 0 0
43 27 1 0 0 0 0
44 30 1 0 0 0 0
45 25 1 0 0 0 0
46 26 1 0 0 0 0
47 19 1 0 0 0 0
48 28 1 0 0 0 0
49 29 1 0 0 0 0
50 20 1 0 0 0 0
51 21 1 0 0 0 0
52 27 1 0 0 0 0
53 31 1 0 0 0 0
54 32 1 0 0 0 0
35 55 1 1 0 0 0
56 36 1 0 0 0 0
57 37 1 0 0 0 0
58 39 1 0 0 0 0
59 40 1 0 0 0 0
60 41 1 0 0 0 0
61 42 1 0 0 0 0
62 43 1 0 0 0 0
63 44 1 0 0 0 0
64 53 1 0 0 0 0
65 38 1 0 0 0 0
67 45 2 0 0 0 0
68 46 2 0 0 0 0
69 66 2 0 0 0 0
70 66 1 0 0 0 0
71 22 1 0 0 0 0
71 66 1 0 0 0 0
72 28 1 4 0 0 0
72 56 2 0 0 0 0
73 29 1 4 0 0 0
73 55 2 0 0 0 0
74 32 1 0 0 0 0
74 63 2 0 0 0 0
75 35 1 0 0 0 0
75 47 2 0 0 0 0
39 76 1 6 0 0 0
76 48 2 0 0 0 0
36 77 1 1 0 0 0
77 57 2 0 0 0 0
37 78 1 1 0 0 0
78 60 2 0 0 0 0
38 79 1 1 0 0 0
79 54 2 0 0 0 0
40 80 1 1 0 0 0
80 58 2 0 0 0 0
41 81 1 6 0 0 0
81 62 2 0 0 0 0
43 82 1 1 0 0 0
82 61 2 0 0 0 0
42 83 1 6 0 0 0
83 64 2 0 0 0 0
44 84 1 1 0 0 0
84 59 2 0 0 0 0
85 49 2 0 0 0 0
53 85 1 1 0 0 0
86 30 1 0 0 0 0
87 45 1 0 0 0 0
88 46 1 0 0 0 0
89 47 1 0 0 0 0
48 90 1 4 0 0 0
49 91 1 4 0 0 0
92 50 2 0 0 0 0
93 50 1 0 0 0 0
94 51 2 0 0 0 0
95 51 1 0 0 0 0
96 52 2 0 0 0 0
97 52 1 0 0 0 0
54 98 1 4 0 0 0
99 55 1 0 0 0 0
100 56 1 0 0 0 0
57101 1 4 0 0 0
58102 1 4 0 0 0
59103 1 4 0 0 0
60104 1 4 0 0 0
61105 1 4 0 0 0
62106 1 4 0 0 0
63107 1 4 0 0 0
64108 1 4 0 0 0
109 65 2 0 0 0 0
110 65 1 0 0 0 0
32111 1 1 0 0 0
35112 1 6 0 0 0
36113 1 1 0 0 0
37114 1 1 0 0 0
38115 1 1 0 0 0
39116 1 6 0 0 0
40117 1 1 0 0 0
41118 1 6 0 0 0
42119 1 6 0 0 0
43120 1 1 0 0 0
44121 1 1 0 0 0
53122 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0242174
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](C)(N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC1=CC=CC=C1)N=C(O)CN=C(O)[C@]([H])(CCC(O)=O)N=C(O)[C@]([H])(CCC(O)=O)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]1([H])CCC(O)=N1)C(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C66H93N19O25/c1-31(2)53(85-49(91)29-73-55(99)35-16-19-47(89)75-35)64(108)83-42(26-46(68)88)61(105)82-43(27-52(96)97)62(106)81-41(25-45(67)87)60(104)78-37(18-21-51(94)95)57(101)77-36(17-20-50(92)93)56(100)72-28-48(90)76-39(23-33-11-6-4-7-12-33)58(102)80-40(24-34-13-8-5-9-14-34)59(103)84-44(30-86)63(107)74-32(3)54(98)79-38(65(109)110)15-10-22-71-66(69)70/h4-9,11-14,31-32,35-44,53,86H,10,15-30H2,1-3H3,(H2,67,87)(H2,68,88)(H,72,100)(H,73,99)(H,74,107)(H,75,89)(H,76,90)(H,77,101)(H,78,104)(H,79,98)(H,80,102)(H,81,106)(H,82,105)(H,83,108)(H,84,103)(H,85,91)(H,92,93)(H,94,95)(H,96,97)(H,109,110)(H4,69,70,71)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,53-/m0/s1
> <INCHI_KEY>
MYRIFIVQGRMHRF-OECXYHNASA-N
> <FORMULA>
C66H93N19O25
> <MOLECULAR_WEIGHT>
1552.578
> <EXACT_MASS>
1551.658999571
> <JCHEM_ACCEPTOR_COUNT>
44
> <JCHEM_ATOM_COUNT>
203
> <JCHEM_AVERAGE_POLARIZABILITY>
156.3580371902283
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-carboxypropyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2S)-3-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)ethylidene]amino}-3-methylbutylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}butanoic acid
> <JCHEM_LOGP>
0.010505378858250024
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8
> <JCHEM_PKA>
2.998798249619036
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.577572839089092
> <JCHEM_PKA_STRONGEST_BASIC>
12.063132948654028
> <JCHEM_POLAR_SURFACE_AREA>
775.7500000000006
> <JCHEM_REFRACTIVITY>
409.6776999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-carboxypropyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2S)-3-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)ethylidene]amino}-3-methylbutylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0242174 (Fibrinopeptide B)HMDB0242174
RDKit 3D
Fibrinopeptide B
203205 0 0 0 0 0 0 0 0999 V2000
-13.0462 0.2046 4.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8831 -0.1959 3.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3436 -0.0273 3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5741 0.6871 2.2164 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3613 0.3314 1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.7134 -0.7793 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4260 -2.0348 1.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5547 -0.7866 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6768 0.5423 -1.1279 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.9650 0.7608 -2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0447 2.1335 -2.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2130 -0.2645 -3.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.3677 0.2122 -4.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5558 -0.2664 -3.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0201 -1.4665 -2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8556 -2.4874 -2.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.7612 -1.4350 -2.7809 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0983 0.6352 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2094 1.0928 2.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7725 0.1782 0.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4494 0.0673 0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8564 1.4654 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6857 2.2258 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1779 2.6955 -1.9788 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0202 2.4324 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5487 -0.6766 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9948 -1.8600 1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4168 -0.1429 1.3779 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3480 -0.6022 2.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8875 -0.6544 3.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 -1.1258 4.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0284 -0.3485 5.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7579 -2.5007 4.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8012 -1.9294 1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7059 -3.0134 2.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 -2.1838 1.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 -1.8687 0.8776 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3434 -2.1503 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -1.4404 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 -1.0406 -2.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 -1.2104 -0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 -0.5919 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -0.4190 2.7858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 0.3537 0.7687 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 0.9930 -0.3534 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2676 2.5184 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7396 2.7527 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3545 2.2310 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5669 1.9683 -1.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 2.0115 -2.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4666 0.9505 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 1.6271 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8772 0.3075 0.5392 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 0.2116 0.5914 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9937 -0.9480 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 -0.7439 2.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8582 -1.8631 3.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9982 -1.9096 4.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 -2.8828 3.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 0.1686 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 -0.8776 -1.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 1.0841 -1.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 1.1817 -2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 1.5732 -2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 1.8548 -3.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 1.6126 -1.2882 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 1.9165 -0.7057 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4600 1.8910 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6079 2.1699 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3147 1.1572 2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4396 1.3954 3.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8765 2.6814 3.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1718 3.7132 2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 3.4667 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6743 0.9664 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 1.0348 -2.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3382 0.1360 -0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2940 -0.7517 -1.0594 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8448 -2.2074 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5820 -2.6336 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3521 -2.5008 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1399 -2.9080 2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1581 -3.4603 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3966 -3.6006 2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5994 -3.1939 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9364 -0.3561 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6593 0.8242 -2.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8524 -1.0693 -3.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4884 -0.6679 -4.5886 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0900 0.6419 -5.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7548 0.6402 -5.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9767 -0.7766 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8517 -0.3909 -5.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4042 -1.2358 -3.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7181 -1.4574 -2.8320 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7713 -1.1989 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9677 -0.6626 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1715 -0.8365 -0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9190 0.1839 -1.5904 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1762 0.9819 -0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8527 0.0404 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1338 -0.4462 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8417 -1.3931 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1349 -0.6752 2.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0713 0.3721 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5204 0.7952 3.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5797 1.0277 1.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0520 2.0998 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4659 2.2716 -1.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4506 3.0120 0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6591 -0.0051 5.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1512 -0.4345 4.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7346 1.2575 4.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7284 -1.2869 3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5319 -0.1977 4.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9110 -0.7717 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6388 1.0034 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7611 1.7544 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0571 -2.8062 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9473 -1.3782 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5245 -1.2413 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1541 2.5787 -2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3055 -0.4898 -3.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2718 -0.3458 -5.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3372 1.3008 -4.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3840 -0.5535 -4.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9188 0.4908 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2163 -2.3770 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4963 0.5096 3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4132 -0.3808 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8283 1.3304 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8683 1.9906 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7724 3.2224 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3031 3.0350 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3455 -2.6480 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5548 0.1527 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7437 -1.3616 3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2308 0.3584 3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6089 -2.9434 5.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3055 -3.8988 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 -2.6720 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -3.2275 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 -1.8678 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7593 -0.5452 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4365 -1.2439 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -1.0617 3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 0.5860 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 2.9800 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 2.9705 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1458 2.1588 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9676 3.8263 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 2.7110 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 1.9172 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 1.1338 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 -0.9573 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 -1.9184 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 -0.6602 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 0.2021 3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 -3.5284 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 -1.0823 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 1.9576 -3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3273 0.2276 -3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 1.1635 -4.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9120 2.9575 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9901 0.8852 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 2.6131 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 0.1111 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9993 0.5958 3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7428 2.8753 3.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5415 4.7221 2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5551 4.2861 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2587 1.9165 -3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1555 -0.7546 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 -2.3459 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6128 -2.8357 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 -2.0697 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1731 -2.7996 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0428 -3.7926 4.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2171 -4.0352 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5745 -3.3055 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4259 1.6225 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2448 -1.4395 -5.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6488 0.7374 -6.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4013 1.5256 -4.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6161 0.2624 -6.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0590 0.5622 -5.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8022 -2.5643 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7433 -1.5256 -3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5531 -1.8265 -4.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7844 -0.1443 -4.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5290 -0.1276 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1887 1.2966 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0243 0.5042 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2219 -0.8514 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8629 -1.0337 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7806 0.3740 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7720 -1.7939 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1560 -2.2299 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6236 -0.9470 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1831 0.3534 4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4029 2.0530 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1441 0.4839 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1411 3.9866 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 3
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
4 18 1 0
18 19 1 0
18 20 2 3
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 3
23 25 1 0
21 26 1 0
26 27 1 0
26 28 2 3
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
29 34 1 0
34 35 1 0
34 36 2 3
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 3
39 41 1 0
37 42 1 0
42 43 1 0
42 44 2 3
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
45 51 1 0
51 52 1 0
51 53 2 3
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
54 60 1 0
60 61 1 0
60 62 2 3
62 63 1 0
63 64 1 0
64 65 1 0
64 66 2 3
66 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
70 71 1 0
71 72 2 0
72 73 1 0
73 74 2 0
67 75 1 0
75 76 1 0
75 77 2 3
77 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
78 86 1 0
86 87 1 0
86 88 2 3
88 89 1 0
89 90 1 0
90 91 1 0
89 92 1 0
92 93 1 0
92 94 2 3
94 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
97 99 2 3
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 2 3
105107 1 0
100108 1 0
108109 2 0
108110 1 0
17 12 1 0
74 69 1 0
85 80 1 0
1111 1 0
1112 1 0
1113 1 0
2114 1 0
3115 1 0
3116 1 0
3117 1 0
4118 1 1
7119 1 0
8120 1 0
8121 1 0
11122 1 0
12123 1 6
13124 1 0
13125 1 0
14126 1 0
14127 1 0
16128 1 0
19129 1 0
21130 1 6
22131 1 0
22132 1 0
24133 1 0
25134 1 0
27135 1 0
29136 1 1
30137 1 0
30138 1 0
33139 1 0
35140 1 0
37141 1 1
38142 1 0
38143 1 0
40144 1 0
41145 1 0
43146 1 0
45147 1 6
46148 1 0
46149 1 0
47150 1 0
47151 1 0
50152 1 0
52153 1 0
54154 1 1
55155 1 0
55156 1 0
56157 1 0
56158 1 0
59159 1 0
61160 1 0
63161 1 0
63162 1 0
65163 1 0
67164 1 6
68165 1 0
68166 1 0
70167 1 0
71168 1 0
72169 1 0
73170 1 0
74171 1 0
76172 1 0
78173 1 1
79174 1 0
79175 1 0
81176 1 0
82177 1 0
83178 1 0
84179 1 0
85180 1 0
87181 1 0
89182 1 6
90183 1 0
90184 1 0
91185 1 0
93186 1 0
95187 1 1
96188 1 0
96189 1 0
96190 1 0
98191 1 0
100192 1 1
101193 1 0
101194 1 0
102195 1 0
102196 1 0
103197 1 0
103198 1 0
104199 1 0
106200 1 0
107201 1 0
107202 1 0
110203 1 0
M END
PDB for HMDB0242174 (Fibrinopeptide B)HEADER PROTEIN 27-AUG-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-AUG-21 0 HETATM 1 C UNK 0 -9.526 17.201 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.021 19.820 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.150 3.522 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.093 7.597 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.581 -4.335 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.581 7.888 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.597 6.142 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.093 -4.626 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.077 -2.880 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 17.695 7.888 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.572 6.724 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.589 4.978 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.101 -3.462 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.085 -1.716 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.687 6.724 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.705 16.680 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.997 -1.134 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.021 3.522 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.234 16.870 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.509 -0.843 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.526 4.978 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.207 7.597 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.068 4.105 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.605 -0.843 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.485 6.724 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.493 13.709 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.030 10.507 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.956 0.612 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.477 20.111 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.142 2.358 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.517 18.365 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.646 4.978 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 3.077 5.269 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.597 -2.007 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.052 18.074 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.989 0.030 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.509 3.231 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.175 7.015 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.572 2.649 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.101 0.612 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.997 7.015 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.005 14.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.517 10.216 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.630 2.649 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.477 7.888 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.989 12.253 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.525 18.382 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.052 1.776 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.485 18.947 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.517 -2.007 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.038 5.269 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.038 9.343 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.005 18.074 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 12.654 6.142 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.460 18.365 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.477 -0.261 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.005 1.776 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.085 2.358 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 7.109 1.776 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.005 5.851 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.013 12.835 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.013 8.761 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.126 4.105 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.501 16.619 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.670 8.470 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 21.728 8.470 0.000 0.00 0.00 C+0 HETATM 67 N UNK 0 -1.964 7.597 0.000 0.00 0.00 N+0 HETATM 68 N UNK 0 -5.997 11.089 0.000 0.00 0.00 N+0 HETATM 69 N UNK 0 22.736 9.634 0.000 0.00 0.00 N+0 HETATM 70 N UNK 0 22.232 7.015 0.000 0.00 0.00 N+0 HETATM 71 N UNK 0 20.215 8.761 0.000 0.00 0.00 N+0 HETATM 72 N UNK 0 -2.468 0.903 0.000 0.00 0.00 N+0 HETATM 73 N UNK 0 -1.964 19.820 0.000 0.00 0.00 N+0 HETATM 74 N UNK 0 10.134 5.269 0.000 0.00 0.00 N+0 HETATM 75 N UNK 0 1.176 19.126 0.000 0.00 0.00 N+0 HETATM 76 N UNK 0 1.564 1.485 0.000 0.00 0.00 N+0 HETATM 77 N UNK 0 -5.493 1.485 0.000 0.00 0.00 N+0 HETATM 78 N UNK 0 -6.501 4.396 0.000 0.00 0.00 N+0 HETATM 79 N UNK 0 14.166 5.851 0.000 0.00 0.00 N+0 HETATM 80 N UNK 0 4.589 0.903 0.000 0.00 0.00 N+0 HETATM 81 N UNK 0 -6.501 8.470 0.000 0.00 0.00 N+0 HETATM 82 N UNK 0 -7.509 11.380 0.000 0.00 0.00 N+0 HETATM 83 N UNK 0 -7.509 15.455 0.000 0.00 0.00 N+0 HETATM 84 N UNK 0 8.621 1.485 0.000 0.00 0.00 N+0 HETATM 85 N UNK 0 -5.997 19.238 0.000 0.00 0.00 N+0 HETATM 86 O UNK 0 11.646 0.903 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -3.981 9.343 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -3.477 11.962 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 3.919 19.036 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -0.452 3.231 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -3.981 17.492 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -8.013 -3.462 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -10.030 -1.716 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -11.542 6.724 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -12.046 4.105 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -12.550 9.634 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -10.534 7.888 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 12.150 7.597 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -2.468 17.201 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -2.972 -1.716 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -8.013 0.612 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 5.093 3.522 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 6.605 3.231 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -8.517 6.142 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -9.526 13.127 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -9.021 7.597 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 7.613 4.396 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -4.989 16.328 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 13.158 8.761 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 15.679 9.634 0.000 0.00 0.00 O+0 HETATM 111 H UNK 0 13.158 4.687 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.375 19.554 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.485 -1.425 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.517 2.067 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 16.183 8.179 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 3.581 3.813 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 7.613 0.321 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.493 5.560 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.501 12.544 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.526 9.052 0.000 0.00 0.00 H+0 HETATM 121 H UNK 0 10.638 3.813 0.000 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.013 16.910 0.000 0.00 0.00 H+0 CONECT 1 31 CONECT 2 31 CONECT 3 32 CONECT 4 6 7 CONECT 5 8 9 CONECT 6 4 11 CONECT 7 4 12 CONECT 8 5 13 CONECT 9 5 14 CONECT 10 15 22 CONECT 11 6 33 CONECT 12 7 33 CONECT 13 8 34 CONECT 14 9 34 CONECT 15 10 38 CONECT 16 19 35 CONECT 17 20 36 CONECT 18 21 37 CONECT 19 16 47 CONECT 20 17 50 CONECT 21 18 51 CONECT 22 10 71 CONECT 23 33 39 CONECT 24 34 40 CONECT 25 41 45 CONECT 26 42 46 CONECT 27 43 52 CONECT 28 48 72 CONECT 29 49 73 CONECT 30 44 86 CONECT 31 1 2 53 CONECT 32 3 54 74 111 CONECT 33 11 12 23 CONECT 34 13 14 24 CONECT 35 16 55 75 112 CONECT 36 17 56 77 113 CONECT 37 18 57 78 114 CONECT 38 15 65 79 115 CONECT 39 23 58 76 116 CONECT 40 24 59 80 117 CONECT 41 25 60 81 118 CONECT 42 26 61 83 119 CONECT 43 27 62 82 120 CONECT 44 30 63 84 121 CONECT 45 25 67 87 CONECT 46 26 68 88 CONECT 47 19 75 89 CONECT 48 28 76 90 CONECT 49 29 85 91 CONECT 50 20 92 93 CONECT 51 21 94 95 CONECT 52 27 96 97 CONECT 53 31 64 85 122 CONECT 54 32 79 98 CONECT 55 35 73 99 CONECT 56 36 72 100 CONECT 57 37 77 101 CONECT 58 39 80 102 CONECT 59 40 84 103 CONECT 60 41 78 104 CONECT 61 42 82 105 CONECT 62 43 81 106 CONECT 63 44 74 107 CONECT 64 53 83 108 CONECT 65 38 109 110 CONECT 66 69 70 71 CONECT 67 45 CONECT 68 46 CONECT 69 66 CONECT 70 66 CONECT 71 22 66 CONECT 72 28 56 CONECT 73 29 55 CONECT 74 32 63 CONECT 75 35 47 CONECT 76 39 48 CONECT 77 36 57 CONECT 78 37 60 CONECT 79 38 54 CONECT 80 40 58 CONECT 81 41 62 CONECT 82 43 61 CONECT 83 42 64 CONECT 84 44 59 CONECT 85 49 53 CONECT 86 30 CONECT 87 45 CONECT 88 46 CONECT 89 47 CONECT 90 48 CONECT 91 49 CONECT 92 50 CONECT 93 50 CONECT 94 51 CONECT 95 51 CONECT 96 52 CONECT 97 52 CONECT 98 54 CONECT 99 55 CONECT 100 56 CONECT 101 57 CONECT 102 58 CONECT 103 59 CONECT 104 60 CONECT 105 61 CONECT 106 62 CONECT 107 63 CONECT 108 64 CONECT 109 65 CONECT 110 65 CONECT 111 32 CONECT 112 35 CONECT 113 36 CONECT 114 37 CONECT 115 38 CONECT 116 39 CONECT 117 40 CONECT 118 41 CONECT 119 42 CONECT 120 43 CONECT 121 44 CONECT 122 53 MASTER 0 0 0 0 0 0 0 0 122 0 248 0 END 3D PDB for HMDB0242174 (Fibrinopeptide B)COMPND HMDB0242174 HETATM 1 C1 UNL 1 -13.046 0.205 4.596 1.00 0.00 C HETATM 2 C2 UNL 1 -13.883 -0.196 3.387 1.00 0.00 C HETATM 3 C3 UNL 1 -15.344 -0.027 3.733 1.00 0.00 C HETATM 4 C4 UNL 1 -13.574 0.687 2.216 1.00 0.00 C HETATM 5 N1 UNL 1 -14.361 0.331 1.083 1.00 0.00 N HETATM 6 C5 UNL 1 -14.713 -0.779 0.648 1.00 0.00 C HETATM 7 O1 UNL 1 -14.426 -2.035 1.173 1.00 0.00 O HETATM 8 C6 UNL 1 -15.555 -0.787 -0.607 1.00 0.00 C HETATM 9 N2 UNL 1 -15.677 0.542 -1.128 1.00 0.00 N HETATM 10 C7 UNL 1 -15.965 0.761 -2.345 1.00 0.00 C HETATM 11 O2 UNL 1 -16.045 2.134 -2.705 1.00 0.00 O HETATM 12 C8 UNL 1 -16.213 -0.265 -3.378 1.00 0.00 C HETATM 13 C9 UNL 1 -17.368 0.212 -4.269 1.00 0.00 C HETATM 14 C10 UNL 1 -18.556 -0.266 -3.473 1.00 0.00 C HETATM 15 C11 UNL 1 -18.020 -1.466 -2.816 1.00 0.00 C HETATM 16 O3 UNL 1 -18.856 -2.487 -2.310 1.00 0.00 O HETATM 17 N3 UNL 1 -16.761 -1.435 -2.781 1.00 0.00 N HETATM 18 C12 UNL 1 -12.098 0.635 1.849 1.00 0.00 C HETATM 19 O4 UNL 1 -11.209 1.093 2.800 1.00 0.00 O HETATM 20 N4 UNL 1 -11.773 0.178 0.701 1.00 0.00 N HETATM 21 C13 UNL 1 -10.449 0.067 0.211 1.00 0.00 C HETATM 22 C14 UNL 1 -9.856 1.465 0.053 1.00 0.00 C HETATM 23 C15 UNL 1 -10.686 2.226 -0.895 1.00 0.00 C HETATM 24 N5 UNL 1 -10.178 2.696 -1.979 1.00 0.00 N HETATM 25 O5 UNL 1 -12.020 2.432 -0.610 1.00 0.00 O HETATM 26 C16 UNL 1 -9.549 -0.677 1.144 1.00 0.00 C HETATM 27 O6 UNL 1 -9.995 -1.860 1.669 1.00 0.00 O HETATM 28 N6 UNL 1 -8.417 -0.143 1.378 1.00 0.00 N HETATM 29 C17 UNL 1 -7.348 -0.602 2.213 1.00 0.00 C HETATM 30 C18 UNL 1 -7.888 -0.654 3.664 1.00 0.00 C HETATM 31 C19 UNL 1 -6.836 -1.126 4.587 1.00 0.00 C HETATM 32 O7 UNL 1 -6.028 -0.348 5.148 1.00 0.00 O HETATM 33 O8 UNL 1 -6.758 -2.501 4.829 1.00 0.00 O HETATM 34 C20 UNL 1 -6.801 -1.929 1.851 1.00 0.00 C HETATM 35 O9 UNL 1 -7.706 -3.013 2.123 1.00 0.00 O HETATM 36 N7 UNL 1 -5.741 -2.184 1.377 1.00 0.00 N HETATM 37 C21 UNL 1 -4.490 -1.869 0.878 1.00 0.00 C HETATM 38 C22 UNL 1 -4.343 -2.150 -0.598 1.00 0.00 C HETATM 39 C23 UNL 1 -5.335 -1.440 -1.431 1.00 0.00 C HETATM 40 N8 UNL 1 -5.051 -1.041 -2.609 1.00 0.00 N HETATM 41 O10 UNL 1 -6.602 -1.210 -0.918 1.00 0.00 O HETATM 42 C24 UNL 1 -3.954 -0.592 1.326 1.00 0.00 C HETATM 43 O11 UNL 1 -4.056 -0.419 2.786 1.00 0.00 O HETATM 44 N9 UNL 1 -3.438 0.354 0.769 1.00 0.00 N HETATM 45 C25 UNL 1 -2.985 0.993 -0.353 1.00 0.00 C HETATM 46 C26 UNL 1 -3.268 2.518 -0.327 1.00 0.00 C HETATM 47 C27 UNL 1 -4.740 2.753 -0.273 1.00 0.00 C HETATM 48 C28 UNL 1 -5.354 2.231 -1.521 1.00 0.00 C HETATM 49 O12 UNL 1 -6.567 1.968 -1.660 1.00 0.00 O HETATM 50 O13 UNL 1 -4.547 2.011 -2.639 1.00 0.00 O HETATM 51 C29 UNL 1 -1.467 0.950 -0.386 1.00 0.00 C HETATM 52 O14 UNL 1 -0.866 1.627 -1.433 1.00 0.00 O HETATM 53 N10 UNL 1 -0.877 0.308 0.539 1.00 0.00 N HETATM 54 C30 UNL 1 0.555 0.212 0.591 1.00 0.00 C HETATM 55 C31 UNL 1 0.994 -0.948 1.424 1.00 0.00 C HETATM 56 C32 UNL 1 0.455 -0.744 2.817 1.00 0.00 C HETATM 57 C33 UNL 1 0.858 -1.863 3.706 1.00 0.00 C HETATM 58 O15 UNL 1 1.998 -1.910 4.236 1.00 0.00 O HETATM 59 O16 UNL 1 -0.049 -2.883 3.956 1.00 0.00 O HETATM 60 C34 UNL 1 1.084 0.169 -0.807 1.00 0.00 C HETATM 61 O17 UNL 1 0.702 -0.878 -1.616 1.00 0.00 O HETATM 62 N11 UNL 1 1.870 1.084 -1.230 1.00 0.00 N HETATM 63 C35 UNL 1 2.460 1.182 -2.543 1.00 0.00 C HETATM 64 C36 UNL 1 3.917 1.573 -2.416 1.00 0.00 C HETATM 65 O18 UNL 1 4.607 1.855 -3.565 1.00 0.00 O HETATM 66 N12 UNL 1 4.393 1.613 -1.288 1.00 0.00 N HETATM 67 C37 UNL 1 5.660 1.917 -0.706 1.00 0.00 C HETATM 68 C38 UNL 1 5.460 1.891 0.774 1.00 0.00 C HETATM 69 C39 UNL 1 6.608 2.170 1.620 1.00 0.00 C HETATM 70 C40 UNL 1 7.315 1.157 2.210 1.00 0.00 C HETATM 71 C41 UNL 1 8.440 1.395 3.013 1.00 0.00 C HETATM 72 C42 UNL 1 8.876 2.681 3.238 1.00 0.00 C HETATM 73 C43 UNL 1 8.172 3.713 2.650 1.00 0.00 C HETATM 74 C44 UNL 1 7.070 3.467 1.863 1.00 0.00 C HETATM 75 C45 UNL 1 6.674 0.966 -1.215 1.00 0.00 C HETATM 76 O19 UNL 1 6.889 1.035 -2.617 1.00 0.00 O HETATM 77 N13 UNL 1 7.338 0.136 -0.537 1.00 0.00 N HETATM 78 C46 UNL 1 8.294 -0.752 -1.059 1.00 0.00 C HETATM 79 C47 UNL 1 7.845 -2.207 -1.045 1.00 0.00 C HETATM 80 C48 UNL 1 7.582 -2.634 0.353 1.00 0.00 C HETATM 81 C49 UNL 1 6.352 -2.501 0.954 1.00 0.00 C HETATM 82 C50 UNL 1 6.140 -2.908 2.268 1.00 0.00 C HETATM 83 C51 UNL 1 7.158 -3.460 3.014 1.00 0.00 C HETATM 84 C52 UNL 1 8.397 -3.601 2.427 1.00 0.00 C HETATM 85 C53 UNL 1 8.599 -3.194 1.123 1.00 0.00 C HETATM 86 C54 UNL 1 8.936 -0.356 -2.317 1.00 0.00 C HETATM 87 O20 UNL 1 9.659 0.824 -2.363 1.00 0.00 O HETATM 88 N14 UNL 1 8.852 -1.069 -3.381 1.00 0.00 N HETATM 89 C55 UNL 1 9.488 -0.668 -4.589 1.00 0.00 C HETATM 90 C56 UNL 1 9.090 0.642 -5.170 1.00 0.00 C HETATM 91 O21 UNL 1 7.755 0.640 -5.489 1.00 0.00 O HETATM 92 C57 UNL 1 10.977 -0.777 -4.402 1.00 0.00 C HETATM 93 O22 UNL 1 11.852 -0.391 -5.393 1.00 0.00 O HETATM 94 N15 UNL 1 11.404 -1.236 -3.304 1.00 0.00 N HETATM 95 C58 UNL 1 12.718 -1.457 -2.832 1.00 0.00 C HETATM 96 C59 UNL 1 13.771 -1.199 -3.880 1.00 0.00 C HETATM 97 C60 UNL 1 12.968 -0.663 -1.615 1.00 0.00 C HETATM 98 O23 UNL 1 12.172 -0.837 -0.504 1.00 0.00 O HETATM 99 N16 UNL 1 13.919 0.184 -1.590 1.00 0.00 N HETATM 100 C61 UNL 1 14.176 0.982 -0.384 1.00 0.00 C HETATM 101 C62 UNL 1 14.853 0.040 0.600 1.00 0.00 C HETATM 102 C63 UNL 1 16.134 -0.446 -0.046 1.00 0.00 C HETATM 103 C64 UNL 1 16.842 -1.393 0.908 1.00 0.00 C HETATM 104 N17 UNL 1 17.135 -0.675 2.129 1.00 0.00 N HETATM 105 C65 UNL 1 18.071 0.372 2.193 1.00 0.00 C HETATM 106 N18 UNL 1 18.520 0.795 3.338 1.00 0.00 N HETATM 107 N19 UNL 1 18.580 1.028 1.040 1.00 0.00 N HETATM 108 C66 UNL 1 15.052 2.100 -0.759 1.00 0.00 C HETATM 109 O24 UNL 1 15.466 2.272 -1.934 1.00 0.00 O HETATM 110 O25 UNL 1 15.451 3.012 0.205 1.00 0.00 O HETATM 111 H1 UNL 1 -13.659 -0.005 5.516 1.00 0.00 H HETATM 112 H2 UNL 1 -12.151 -0.435 4.655 1.00 0.00 H HETATM 113 H3 UNL 1 -12.735 1.257 4.548 1.00 0.00 H HETATM 114 H4 UNL 1 -13.728 -1.287 3.173 1.00 0.00 H HETATM 115 H5 UNL 1 -15.532 -0.198 4.822 1.00 0.00 H HETATM 116 H6 UNL 1 -15.911 -0.772 3.112 1.00 0.00 H HETATM 117 H7 UNL 1 -15.639 1.003 3.426 1.00 0.00 H HETATM 118 H8 UNL 1 -13.761 1.754 2.537 1.00 0.00 H HETATM 119 H9 UNL 1 -15.057 -2.806 1.069 1.00 0.00 H HETATM 120 H10 UNL 1 -14.947 -1.378 -1.346 1.00 0.00 H HETATM 121 H11 UNL 1 -16.525 -1.241 -0.366 1.00 0.00 H HETATM 122 H12 UNL 1 -15.154 2.579 -2.891 1.00 0.00 H HETATM 123 H13 UNL 1 -15.306 -0.490 -3.977 1.00 0.00 H HETATM 124 H14 UNL 1 -17.272 -0.346 -5.221 1.00 0.00 H HETATM 125 H15 UNL 1 -17.337 1.301 -4.421 1.00 0.00 H HETATM 126 H16 UNL 1 -19.384 -0.553 -4.177 1.00 0.00 H HETATM 127 H17 UNL 1 -18.919 0.491 -2.748 1.00 0.00 H HETATM 128 H18 UNL 1 -19.216 -2.377 -1.349 1.00 0.00 H HETATM 129 H19 UNL 1 -10.496 0.510 3.215 1.00 0.00 H HETATM 130 H20 UNL 1 -10.413 -0.381 -0.806 1.00 0.00 H HETATM 131 H21 UNL 1 -8.828 1.330 -0.314 1.00 0.00 H HETATM 132 H22 UNL 1 -9.868 1.991 1.049 1.00 0.00 H HETATM 133 H23 UNL 1 -10.772 3.222 -2.625 1.00 0.00 H HETATM 134 H24 UNL 1 -12.303 3.035 0.169 1.00 0.00 H HETATM 135 H25 UNL 1 -10.345 -2.648 1.177 1.00 0.00 H HETATM 136 H26 UNL 1 -6.555 0.153 2.248 1.00 0.00 H HETATM 137 H27 UNL 1 -8.744 -1.362 3.627 1.00 0.00 H HETATM 138 H28 UNL 1 -8.231 0.358 3.958 1.00 0.00 H HETATM 139 H29 UNL 1 -7.609 -2.943 5.146 1.00 0.00 H HETATM 140 H30 UNL 1 -7.306 -3.899 2.390 1.00 0.00 H HETATM 141 H31 UNL 1 -3.762 -2.672 1.345 1.00 0.00 H HETATM 142 H32 UNL 1 -4.433 -3.227 -0.808 1.00 0.00 H HETATM 143 H33 UNL 1 -3.297 -1.868 -0.912 1.00 0.00 H HETATM 144 H34 UNL 1 -5.759 -0.545 -3.177 1.00 0.00 H HETATM 145 H35 UNL 1 -7.437 -1.244 -1.477 1.00 0.00 H HETATM 146 H36 UNL 1 -3.454 -1.062 3.315 1.00 0.00 H HETATM 147 H37 UNL 1 -3.321 0.586 -1.333 1.00 0.00 H HETATM 148 H38 UNL 1 -2.866 2.980 -1.257 1.00 0.00 H HETATM 149 H39 UNL 1 -2.713 2.971 0.516 1.00 0.00 H HETATM 150 H40 UNL 1 -5.146 2.159 0.571 1.00 0.00 H HETATM 151 H41 UNL 1 -4.968 3.826 -0.179 1.00 0.00 H HETATM 152 H42 UNL 1 -3.954 2.711 -3.047 1.00 0.00 H HETATM 153 H43 UNL 1 -1.370 1.917 -2.237 1.00 0.00 H HETATM 154 H44 UNL 1 0.932 1.134 1.095 1.00 0.00 H HETATM 155 H45 UNL 1 2.106 -0.957 1.510 1.00 0.00 H HETATM 156 H46 UNL 1 0.704 -1.918 1.016 1.00 0.00 H HETATM 157 H47 UNL 1 -0.642 -0.660 2.808 1.00 0.00 H HETATM 158 H48 UNL 1 0.855 0.202 3.246 1.00 0.00 H HETATM 159 H49 UNL 1 -0.363 -3.528 3.240 1.00 0.00 H HETATM 160 H50 UNL 1 -0.245 -1.082 -1.887 1.00 0.00 H HETATM 161 H51 UNL 1 1.908 1.958 -3.118 1.00 0.00 H HETATM 162 H52 UNL 1 2.327 0.228 -3.055 1.00 0.00 H HETATM 163 H53 UNL 1 4.521 1.163 -4.326 1.00 0.00 H HETATM 164 H54 UNL 1 5.912 2.957 -1.066 1.00 0.00 H HETATM 165 H55 UNL 1 4.990 0.885 1.002 1.00 0.00 H HETATM 166 H56 UNL 1 4.645 2.613 1.056 1.00 0.00 H HETATM 167 H57 UNL 1 7.013 0.111 2.099 1.00 0.00 H HETATM 168 H58 UNL 1 8.999 0.596 3.476 1.00 0.00 H HETATM 169 H59 UNL 1 9.743 2.875 3.857 1.00 0.00 H HETATM 170 H60 UNL 1 8.542 4.722 2.848 1.00 0.00 H HETATM 171 H61 UNL 1 6.555 4.286 1.427 1.00 0.00 H HETATM 172 H62 UNL 1 7.259 1.916 -3.005 1.00 0.00 H HETATM 173 H63 UNL 1 9.156 -0.755 -0.292 1.00 0.00 H HETATM 174 H64 UNL 1 6.909 -2.346 -1.618 1.00 0.00 H HETATM 175 H65 UNL 1 8.613 -2.836 -1.515 1.00 0.00 H HETATM 176 H66 UNL 1 5.514 -2.070 0.404 1.00 0.00 H HETATM 177 H67 UNL 1 5.173 -2.800 2.735 1.00 0.00 H HETATM 178 H68 UNL 1 7.043 -3.793 4.043 1.00 0.00 H HETATM 179 H69 UNL 1 9.217 -4.035 3.010 1.00 0.00 H HETATM 180 H70 UNL 1 9.575 -3.305 0.655 1.00 0.00 H HETATM 181 H71 UNL 1 9.426 1.623 -1.751 1.00 0.00 H HETATM 182 H72 UNL 1 9.245 -1.439 -5.396 1.00 0.00 H HETATM 183 H73 UNL 1 9.649 0.737 -6.146 1.00 0.00 H HETATM 184 H74 UNL 1 9.401 1.526 -4.581 1.00 0.00 H HETATM 185 H75 UNL 1 7.616 0.262 -6.388 1.00 0.00 H HETATM 186 H76 UNL 1 12.059 0.562 -5.664 1.00 0.00 H HETATM 187 H77 UNL 1 12.802 -2.564 -2.608 1.00 0.00 H HETATM 188 H78 UNL 1 14.743 -1.526 -3.438 1.00 0.00 H HETATM 189 H79 UNL 1 13.553 -1.826 -4.760 1.00 0.00 H HETATM 190 H80 UNL 1 13.784 -0.144 -4.159 1.00 0.00 H HETATM 191 H81 UNL 1 11.529 -0.128 -0.149 1.00 0.00 H HETATM 192 H82 UNL 1 13.189 1.297 -0.008 1.00 0.00 H HETATM 193 H83 UNL 1 15.024 0.504 1.590 1.00 0.00 H HETATM 194 H84 UNL 1 14.222 -0.851 0.757 1.00 0.00 H HETATM 195 H85 UNL 1 15.863 -1.034 -0.940 1.00 0.00 H HETATM 196 H86 UNL 1 16.781 0.374 -0.372 1.00 0.00 H HETATM 197 H87 UNL 1 17.772 -1.794 0.417 1.00 0.00 H HETATM 198 H88 UNL 1 16.156 -2.230 1.113 1.00 0.00 H HETATM 199 H89 UNL 1 16.624 -0.947 3.016 1.00 0.00 H HETATM 200 H90 UNL 1 18.183 0.353 4.222 1.00 0.00 H HETATM 201 H91 UNL 1 18.403 2.053 0.864 1.00 0.00 H HETATM 202 H92 UNL 1 19.144 0.484 0.349 1.00 0.00 H HETATM 203 H93 UNL 1 15.141 3.987 0.133 1.00 0.00 H CONECT 1 2 111 112 113 CONECT 2 3 4 114 CONECT 3 115 116 117 CONECT 4 5 18 118 CONECT 5 6 6 CONECT 6 7 8 CONECT 7 119 CONECT 8 9 120 121 CONECT 9 10 10 CONECT 10 11 12 CONECT 11 122 CONECT 12 13 17 123 CONECT 13 14 124 125 CONECT 14 15 126 127 CONECT 15 16 17 17 CONECT 16 128 CONECT 18 19 20 20 CONECT 19 129 CONECT 20 21 CONECT 21 22 26 130 CONECT 22 23 131 132 CONECT 23 24 24 25 CONECT 24 133 CONECT 25 134 CONECT 26 27 28 28 CONECT 27 135 CONECT 28 29 CONECT 29 30 34 136 CONECT 30 31 137 138 CONECT 31 32 32 33 CONECT 33 139 CONECT 34 35 36 36 CONECT 35 140 CONECT 36 37 CONECT 37 38 42 141 CONECT 38 39 142 143 CONECT 39 40 40 41 CONECT 40 144 CONECT 41 145 CONECT 42 43 44 44 CONECT 43 146 CONECT 44 45 CONECT 45 46 51 147 CONECT 46 47 148 149 CONECT 47 48 150 151 CONECT 48 49 49 50 CONECT 50 152 CONECT 51 52 53 53 CONECT 52 153 CONECT 53 54 CONECT 54 55 60 154 CONECT 55 56 155 156 CONECT 56 57 157 158 CONECT 57 58 58 59 CONECT 59 159 CONECT 60 61 62 62 CONECT 61 160 CONECT 62 63 CONECT 63 64 161 162 CONECT 64 65 66 66 CONECT 65 163 CONECT 66 67 CONECT 67 68 75 164 CONECT 68 69 165 166 CONECT 69 70 70 74 CONECT 70 71 167 CONECT 71 72 72 168 CONECT 72 73 169 CONECT 73 74 74 170 CONECT 74 171 CONECT 75 76 77 77 CONECT 76 172 CONECT 77 78 CONECT 78 79 86 173 CONECT 79 80 174 175 CONECT 80 81 81 85 CONECT 81 82 176 CONECT 82 83 83 177 CONECT 83 84 178 CONECT 84 85 85 179 CONECT 85 180 CONECT 86 87 88 88 CONECT 87 181 CONECT 88 89 CONECT 89 90 92 182 CONECT 90 91 183 184 CONECT 91 185 CONECT 92 93 94 94 CONECT 93 186 CONECT 94 95 CONECT 95 96 97 187 CONECT 96 188 189 190 CONECT 97 98 99 99 CONECT 98 191 CONECT 99 100 CONECT 100 101 108 192 CONECT 101 102 193 194 CONECT 102 103 195 196 CONECT 103 104 197 198 CONECT 104 105 199 CONECT 105 106 106 107 CONECT 106 200 CONECT 107 201 202 CONECT 108 109 109 110 CONECT 110 203 END SMILES for HMDB0242174 (Fibrinopeptide B)[H][C@@](C)(N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC1=CC=CC=C1)N=C(O)CN=C(O)[C@]([H])(CCC(O)=O)N=C(O)[C@]([H])(CCC(O)=O)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]1([H])CCC(O)=N1)C(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O INCHI for HMDB0242174 (Fibrinopeptide B)InChI=1S/C66H93N19O25/c1-31(2)53(85-49(91)29-73-55(99)35-16-19-47(89)75-35)64(108)83-42(26-46(68)88)61(105)82-43(27-52(96)97)62(106)81-41(25-45(67)87)60(104)78-37(18-21-51(94)95)57(101)77-36(17-20-50(92)93)56(100)72-28-48(90)76-39(23-33-11-6-4-7-12-33)58(102)80-40(24-34-13-8-5-9-14-34)59(103)84-44(30-86)63(107)74-32(3)54(98)79-38(65(109)110)15-10-22-71-66(69)70/h4-9,11-14,31-32,35-44,53,86H,10,15-30H2,1-3H3,(H2,67,87)(H2,68,88)(H,72,100)(H,73,99)(H,74,107)(H,75,89)(H,76,90)(H,77,101)(H,78,104)(H,79,98)(H,80,102)(H,81,106)(H,82,105)(H,83,108)(H,84,103)(H,85,91)(H,92,93)(H,94,95)(H,96,97)(H,109,110)(H4,69,70,71)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,53-/m0/s1 3D Structure for HMDB0242174 (Fibrinopeptide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H93N19O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1552.578 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1551.658999571 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-carboxypropyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2S)-3-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)ethylidene]amino}-3-methylbutylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-carboxypropyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2S)-3-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)ethylidene]amino}-3-methylbutylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](C)(N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC1=CC=CC=C1)N=C(O)CN=C(O)[C@]([H])(CCC(O)=O)N=C(O)[C@]([H])(CCC(O)=O)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]1([H])CCC(O)=N1)C(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H93N19O25/c1-31(2)53(85-49(91)29-73-55(99)35-16-19-47(89)75-35)64(108)83-42(26-46(68)88)61(105)82-43(27-52(96)97)62(106)81-41(25-45(67)87)60(104)78-37(18-21-51(94)95)57(101)77-36(17-20-50(92)93)56(100)72-28-48(90)76-39(23-33-11-6-4-7-12-33)58(102)80-40(24-34-13-8-5-9-14-34)59(103)84-44(30-86)63(107)74-32(3)54(98)79-38(65(109)110)15-10-22-71-66(69)70/h4-9,11-14,31-32,35-44,53,86H,10,15-30H2,1-3H3,(H2,67,87)(H2,68,88)(H,72,100)(H,73,99)(H,74,107)(H,75,89)(H,76,90)(H,77,101)(H,78,104)(H,79,98)(H,80,102)(H,81,106)(H,82,105)(H,83,108)(H,84,103)(H,85,91)(H,92,93)(H,94,95)(H,96,97)(H,109,110)(H4,69,70,71)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MYRIFIVQGRMHRF-OECXYHNASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Isoflavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Isoflav-2-enes | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Isoflavones | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | 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
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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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17288791 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16132131 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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Enzymes
- General function:
- Not Available
- Specific function:
- Fibrin(ogen)olytic serine protease degrades Bbeta-chain of human fibrinogen (FGB) and shows a lower activity on Aa-chain (FGA). Also degrades fibrin directly. Releases fibrinopeptide B and a small amount of fibrinopeptide A. Has also be shown to catalyze the hydrolysis of some chromogenic substrates such as S2238, S2160, S2302 and S2251.
- Gene Name:
- Not Available
- Uniprot ID:
- P0DMU1
- Molecular weight:
- 2294.595
- General function:
- Not Available
- Specific function:
- Binds to the N-terminus of the B beta-chain of human fibrinogen and thereby interferes with thrombin cleavage and release of fibrinopeptide B, thus interfering with fibrin clot formation. This may hinder host defense against microbial infections.
- Gene Name:
- SDRG
- Uniprot ID:
- Q9KI13
- Molecular weight:
- 102954.97
- General function:
- Not Available
- Specific function:
- Thrombin-like snake venom serine protease that clots rabbit fibrinogen. Only the beta chain of fibrinogen (FGB) is cleaved, releasing fibrinopeptide B. Human and bovine fibrinogen are unaffected. Also cleaves Met-Lys and Arg-Ser bonds in heat-denatured bovine plasma kininogen to release Lys-bradykinin.
- Gene Name:
- Not Available
- Uniprot ID:
- P84787
- Molecular weight:
- 25590.79
- General function:
- Not Available
- Specific function:
- Thrombin-like snake venom serine protease that clots rabbit fibrinogen. Only the beta chain of fibrinogen (FGB) is cleaved, releasing fibrinopeptide B. Incubation with human fibrinogen alpha and beta resulted in cleavage of both fibrinogen chains but generated neither fibrinopeptide A nor fibrinopeptide B. Promotes clotting of rabbit fibrinogen, but not bovine or human fibrinogen.
- Gene Name:
- Not Available
- Uniprot ID:
- P84788
- Molecular weight:
- 25439.76