HMDB0250847 RDKit 3D Dansylglutamyl-glycyl-arginine chloromethyl ketone 78 79 0 0 0 0 0 0 0 0999 V2000 -7.1751 -0.0422 -3.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3183 -0.7352 -1.9366 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1342 -1.9604 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7262 -0.3180 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4968 0.1102 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8903 0.5156 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 0.5211 1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 0.0897 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 0.0934 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 0.5942 2.3197 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.2082 -0.3278 3.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 1.9809 2.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 0.3992 2.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 0.9730 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 2.3596 2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 3.2865 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 4.4861 2.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 5.3729 1.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 4.6402 3.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 0.1396 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -1.0942 1.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 0.7083 2.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -0.0939 2.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -1.0005 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 -1.7822 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 -1.1598 0.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -2.1337 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 -1.6885 -2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 -0.4839 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 0.7663 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 1.8534 -2.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 2.2496 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 3.2997 -2.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 1.6931 -0.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -3.4053 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -3.3415 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -4.6355 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -5.8363 -0.3258 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 -0.3350 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 -0.7447 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 -0.7371 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 -0.3086 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2098 0.2897 -3.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4458 0.7645 -3.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9113 -0.7970 -3.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2386 -2.3396 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5939 -2.7668 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0824 -1.7613 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5781 0.1130 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4945 0.8562 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 0.8351 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 -0.3669 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 1.5414 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 2.6622 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 1.9346 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 2.8872 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 3.8271 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 5.2487 4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 1.7203 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 0.5608 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -0.6605 3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -0.6019 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -2.5103 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 -2.5609 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -1.5324 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 -0.2998 -3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -0.6932 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 1.0806 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 0.7635 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 3.4065 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3706 3.9994 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0706 0.8375 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 2.1228 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 -4.4789 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -5.1510 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -0.3614 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 -1.0815 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 -1.0525 -2.5050 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 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 14 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 27 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 9 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 4 1 0 42 8 1 0 1 43 1 0 1 44 1 0 1 45 1 0 3 46 1 0 3 47 1 0 3 48 1 0 5 49 1 0 6 50 1 0 7 51 1 0 13 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 19 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 26 62 1 0 27 63 1 0 28 64 1 0 28 65 1 0 29 66 1 0 29 67 1 0 30 68 1 0 30 69 1 0 33 70 1 0 33 71 1 0 34 72 1 0 34 73 1 0 37 74 1 0 37 75 1 0 39 76 1 0 40 77 1 0 41 78 1 0 M END