HMDB0249335 RDKit 3D Boc-val-pro-arg-mca 90 92 0 0 0 0 0 0 0 0999 V2000 -9.0040 -4.3584 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8777 -3.9990 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7325 -4.4826 -2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6514 -4.0835 -3.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5177 -4.5325 -4.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7516 -3.2424 -2.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 -2.7458 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 -1.8617 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 -1.3279 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0130 -0.4250 0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 0.1277 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -0.1643 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 1.0710 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 2.1754 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5061 3.1087 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 2.5377 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 3.5947 -0.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1717 4.3982 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3737 4.3072 1.3546 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 5.4063 -0.7604 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 1.5529 0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 1.3779 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 0.7865 1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 1.8682 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 3.3672 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 3.7336 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 2.6367 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 1.6479 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 0.6390 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -0.0417 -0.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 0.2024 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 -0.1164 -0.3761 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -1.3913 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 -2.3595 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -1.6178 -1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7878 -2.8897 -2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6844 -2.7141 -3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -3.4252 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7577 -3.9233 -2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 0.9938 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 0.4047 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 0.8112 3.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0201 -1.7207 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9786 -2.5865 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9039 -3.1151 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6882 -5.0718 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6340 -3.4707 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6155 -4.8520 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4612 -5.1622 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -1.6129 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -0.0897 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 0.4465 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 2.8007 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 1.8090 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 3.7370 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 3.8518 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 1.8879 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3466 2.0309 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 5.1039 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7049 3.3905 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 6.2893 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8889 5.2522 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 2.0450 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 1.3595 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 3.8234 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 3.6372 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 3.6405 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 4.7454 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 3.1741 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 2.2599 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -0.8366 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 0.6910 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0903 -2.3528 -4.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5378 -2.0454 -3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0732 -3.7248 -3.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 -4.0415 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0844 -4.0853 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1692 -2.5882 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 -3.4371 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 -4.5486 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 -4.6228 -3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 2.0476 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6647 0.7783 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 -0.6741 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0446 0.8617 3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 1.7392 3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 0.2876 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 0.1002 3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 -1.3202 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8135 -2.8776 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 13 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 31 40 1 0 40 41 1 0 40 42 1 0 9 43 2 0 43 44 1 0 44 45 2 0 45 2 1 0 45 7 1 0 28 24 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 0 8 50 1 0 10 51 1 0 13 52 1 0 14 53 1 0 14 54 1 0 15 55 1 0 15 56 1 0 16 57 1 0 16 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 21 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 31 71 1 0 32 72 1 0 37 73 1 0 37 74 1 0 37 75 1 0 38 76 1 0 38 77 1 0 38 78 1 0 39 79 1 0 39 80 1 0 39 81 1 0 40 82 1 0 41 83 1 0 41 84 1 0 41 85 1 0 42 86 1 0 42 87 1 0 42 88 1 0 43 89 1 0 44 90 1 0 M END