@MOLECULE 2,5-dioxo-1-pyrrolidinyl n-(3-azido-5-nitrobenzoyl)-l-tyrosyl-beta-alaninate 60 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.7095 0.9775 0.5026 O.3 1 UNL1 -0.0788 2 O -0.5124 -1.0974 3.4327 O.2 1 UNL1 -0.5392 3 O 0.9019 -0.4806 -1.2142 O.2 1 UNL1 -0.4619 4 O -3.2003 -0.3103 -1.4375 O.2 1 UNL1 -0.4226 5 O -7.3654 1.2107 -0.4648 O.2 1 UNL1 -0.4020 6 O -5.0354 -1.2630 0.6914 O.2 1 UNL1 -0.4694 7 O 4.2065 -4.6677 -2.6285 O.3 1 UNL1 -0.4737 8 O 0.4640 5.0042 -0.2525 O.2 1 UNL1 -0.3839 9 O 2.3954 5.9501 -0.1444 O.2 1 UNL1 -0.3849 10 N 0.9647 -0.4494 1.0604 N.am 1 UNL1 -0.5970 11 N -2.1645 -1.5718 1.9543 N.am 1 UNL1 -0.5853 12 N -5.0910 0.8751 -0.8145 N.am 1 UNL1 -0.4275 13 N 1.6810 4.9625 -0.1780 N.pl3 1 UNL1 0.6157 14 N 5.7180 2.3532 0.0322 N.2 1 UNL1 -0.4176 15 N 6.4367 1.3310 0.1036 N.2 1 UNL1 0.4290 16 N 7.2770 0.5742 0.1823 N.2 1 UNL1 -0.1476 17 C 0.1967 -1.6818 1.2041 C.3 1 UNL1 0.0244 18 C 1.0908 -2.8529 1.6737 C.3 1 UNL1 -0.3029 19 C -0.8458 -1.4015 2.3055 C.2 1 UNL1 0.5469 20 C 1.9179 -3.3610 0.5349 C.ar 1 UNL1 -0.0558 21 C -3.2265 -1.2756 2.9193 C.3 1 UNL1 -0.0439 22 C -5.0671 0.0412 -3.0085 C.3 1 UNL1 -0.3455 23 C -6.5111 0.4342 -2.6354 C.3 1 UNL1 -0.3472 24 C -4.0112 -0.0109 2.5090 C.3 1 UNL1 -0.3890 25 C 1.2945 0.0306 -0.1920 C.2 1 UNL1 0.5721 26 C 1.3306 -4.1901 -0.4246 C.ar 1 UNL1 -0.0838 27 C 3.2626 -2.9941 0.4160 C.ar 1 UNL1 -0.1032 28 C -4.2808 0.1197 -1.7167 C.2 1 UNL1 0.5806 29 C -6.4709 0.8768 -1.1823 C.2 1 UNL1 0.5743 30 C 2.1439 1.2626 -0.1465 C.ar 1 UNL1 -0.0778 31 C -4.6524 -0.2342 1.1780 C.2 1 UNL1 0.5036 32 C 2.0723 -4.6543 -1.5056 C.ar 1 UNL1 -0.2947 33 C 4.0250 -3.4427 -0.6551 C.ar 1 UNL1 -0.2424 34 C 3.4098 -4.2664 -1.6033 C.ar 1 UNL1 0.2863 35 C 1.5196 2.5037 -0.1735 C.ar 1 UNL1 -0.1001 36 C 3.5305 1.1423 -0.0930 C.ar 1 UNL1 -0.1923 37 C 2.3209 3.6492 -0.1324 C.ar 1 UNL1 -0.0350 38 C 4.3115 2.3040 -0.0399 C.ar 1 UNL1 0.1694 39 C 3.7072 3.5756 -0.0576 C.ar 1 UNL1 -0.1145 40 H -0.2867 -1.9416 0.2208 H 1 UNL1 0.1898 41 H 1.7250 -2.5281 2.5254 H 1 UNL1 0.1681 42 H 0.4593 -3.6645 2.0922 H 1 UNL1 0.1642 43 H 1.3409 -0.0503 1.9105 H 1 UNL1 0.3286 44 H -3.9144 -2.1552 2.9690 H 1 UNL1 0.1599 45 H -2.7915 -1.1373 3.9408 H 1 UNL1 0.1799 46 H -2.4601 -1.6628 0.9904 H 1 UNL1 0.3287 47 H -5.0037 -0.9762 -3.4408 H 1 UNL1 0.1882 48 H -4.6310 0.7218 -3.7677 H 1 UNL1 0.1912 49 H -7.2086 -0.4212 -2.7436 H 1 UNL1 0.1878 50 H -6.9116 1.2401 -3.2792 H 1 UNL1 0.1885 51 H -3.3349 0.8744 2.4959 H 1 UNL1 0.1972 52 H -4.7899 0.2210 3.2688 H 1 UNL1 0.1940 53 H 0.2811 -4.4701 -0.3335 H 1 UNL1 0.1533 54 H 3.7179 -2.3511 1.1674 H 1 UNL1 0.1465 55 H 1.6193 -5.2910 -2.2570 H 1 UNL1 0.1600 56 H 5.0716 -3.1741 -0.7677 H 1 UNL1 0.1738 57 H 0.4268 2.5847 -0.2331 H 1 UNL1 0.2040 58 H 3.9890 0.1536 -0.1070 H 1 UNL1 0.1754 59 H 4.3261 4.4822 -0.0171 H 1 UNL1 0.2110 60 H 3.7329 -5.2612 -3.2569 H 1 UNL1 0.3272 @BOND 1 48 22 1 2 47 22 1 3 50 23 1 4 60 7 1 5 22 23 1 6 22 28 1 7 49 23 1 8 23 29 1 9 7 34 1 10 55 32 1 11 28 4 2 12 28 12 am 13 34 32 ar 14 34 33 ar 15 32 26 ar 16 3 25 2 17 29 12 am 18 29 5 2 19 12 1 1 20 56 33 1 21 33 27 ar 22 26 53 1 23 26 20 ar 24 8 13 2 25 57 35 1 26 25 30 1 27 25 10 am 28 13 9 2 29 13 37 1 30 35 30 ar 31 35 37 ar 32 30 36 ar 33 37 39 ar 34 58 36 1 35 36 38 ar 36 39 38 ar 37 39 59 1 38 38 14 1 39 14 15 2 40 15 16 2 41 40 17 1 42 27 20 ar 43 27 54 1 44 1 31 1 45 20 18 1 46 6 31 2 47 46 11 1 48 10 17 1 49 10 43 1 50 31 24 1 51 17 18 1 52 17 19 1 53 18 42 1 54 18 41 1 55 11 19 am 56 11 21 1 57 19 2 2 58 51 24 1 59 24 21 1 60 24 52 1 61 21 44 1 62 21 45 1