HMDB0249697 RDKit 3D Acetyl-Tyr-Val-Ala-Asp-chloromethylketone 70 70 0 0 0 0 0 0 0 0999 V2000 -4.6676 5.3856 2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 4.1498 3.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 4.2130 4.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 3.0780 2.7458 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 2.0144 2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 1.1262 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 -0.1022 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -0.1623 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -1.3200 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -2.4807 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 -3.6626 -1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 -2.4153 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -1.2640 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 2.3609 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 3.5517 0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 1.4171 0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 1.6423 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 1.4264 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 1.5476 0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 1.0806 -1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 0.8712 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 1.2929 -2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 -0.5887 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -1.3465 -0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5123 -1.1161 -0.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 -2.5049 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -2.7326 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -2.1570 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 -1.5459 2.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8037 -2.2566 3.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -3.1873 -1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 -2.5248 -2.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6751 -4.6206 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3754 -5.1649 -3.0324 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 0.9005 -2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 1.2044 -2.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 -0.5730 -2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 5.1859 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6688 5.6975 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 6.1869 2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 2.3791 3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 1.4003 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 1.7661 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 0.9231 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 0.7403 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 -1.3974 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -4.0097 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 -3.3094 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -1.1700 2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 0.4191 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 2.7483 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 0.9445 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 1.4240 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 1.8261 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 0.3858 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 1.8563 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -0.4460 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -3.0325 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 -3.8373 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 -2.3866 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8187 -2.2062 3.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 -5.2133 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 -4.7540 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 1.3118 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 1.7884 -3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 1.8787 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 0.2817 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 -1.0866 -2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -0.9242 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.9071 -2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 5 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 26 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 17 35 1 0 35 36 1 0 35 37 1 0 13 7 1 0 1 38 1 0 1 39 1 0 1 40 1 0 4 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 8 45 1 0 9 46 1 0 11 47 1 0 12 48 1 0 13 49 1 0 16 50 1 0 17 51 1 0 20 52 1 0 21 53 1 0 22 54 1 0 22 55 1 0 22 56 1 0 25 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 30 61 1 0 33 62 1 0 33 63 1 0 35 64 1 0 36 65 1 0 36 66 1 0 36 67 1 0 37 68 1 0 37 69 1 0 37 70 1 0 M END