@MOLECULE 3-(~131~i)iodotyrosyl-n-{1-chloro-6-[(diaminomethylene)amino]-2-oxo-3-hexanyl}prolinamide 63 64 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I 5.4950 -1.0650 -0.3710 I 1 UNL1 -0.0187 2 CL -6.8080 -0.0224 1.8226 Cl 1 UNL1 -0.1167 3 O -4.3507 0.8820 -2.4743 O.2 1 UNL1 -0.4866 4 O -1.1246 2.9026 -1.8221 O.2 1 UNL1 -0.4754 5 O -7.4260 -1.3277 -1.2975 O.2 1 UNL1 -0.3774 6 O 6.2729 1.4983 1.7921 O.3 1 UNL1 -0.4638 7 N -2.2274 1.8530 -0.1463 N.am 1 UNL1 -0.5266 8 N -4.6633 0.1070 -0.3699 N.am 1 UNL1 -0.6038 9 N 0.4481 0.3309 -0.6301 N.3 1 UNL1 -0.6469 10 N -0.4688 -2.5794 -0.0793 N.pl3 1 UNL1 -0.6041 11 N 1.8476 -2.5356 0.0872 N.pl3 1 UNL1 -0.6326 12 N 0.6780 -4.0783 1.4603 N.pl3 1 UNL1 -0.6855 13 C -3.5236 2.2908 -0.6956 C.3 1 UNL1 -0.0027 14 C -4.3169 2.9116 0.4686 C.3 1 UNL1 -0.2921 15 C -3.6270 2.4302 1.7574 C.3 1 UNL1 -0.2922 16 C -2.3082 1.7503 1.3244 C.3 1 UNL1 -0.0730 17 C -4.2076 1.0424 -1.2865 C.2 1 UNL1 0.5611 18 C -1.0557 2.2647 -0.7988 C.2 1 UNL1 0.5295 19 C 0.2741 1.7408 -0.2314 C.3 1 UNL1 0.0069 20 C -5.0932 -1.2144 -0.8145 C.3 1 UNL1 0.0029 21 C 1.4188 2.5839 -0.8480 C.3 1 UNL1 -0.2732 22 C -4.2245 -2.3119 -0.1728 C.3 1 UNL1 -0.3128 23 C -2.7636 -2.1318 -0.5961 C.3 1 UNL1 -0.2642 24 C -6.5779 -1.3695 -0.4491 C.2 1 UNL1 0.4131 25 C 2.7178 2.2731 -0.1762 C.ar 1 UNL1 -0.0383 26 C -1.8193 -2.9560 0.3022 C.3 1 UNL1 -0.0731 27 C -6.9754 -1.5794 0.9961 C.3 1 UNL1 -0.3071 28 C 3.3936 1.0961 -0.4950 C.ar 1 UNL1 -0.0861 29 C 3.2553 3.1465 0.7757 C.ar 1 UNL1 -0.1096 30 C 4.5913 0.7710 0.1425 C.ar 1 UNL1 -0.2167 31 C 4.4553 2.8459 1.4012 C.ar 1 UNL1 -0.2364 32 C 5.1230 1.6512 1.0868 C.ar 1 UNL1 0.2684 33 C 0.5977 -3.0679 0.4754 C.cat 1 UNL1 0.5290 34 H 6.7426 0.6537 1.6254 H 1 UNL1 0.3284 35 H -4.4412 0.2052 0.6091 H 1 UNL1 0.3140 36 H -0.3901 -0.0805 -1.0222 H 1 UNL1 0.2795 37 H 0.7344 -0.2575 0.1400 H 1 UNL1 0.2646 38 H 1.8063 -1.9209 -0.7228 H 1 UNL1 0.3171 39 H 2.6203 -3.1767 0.0514 H 1 UNL1 0.2924 40 H -0.1578 -4.2752 1.9776 H 1 UNL1 0.2912 41 H 1.5105 -4.1271 2.0199 H 1 UNL1 0.2973 42 H -3.3814 3.0233 -1.5423 H 1 UNL1 0.2019 43 H -5.3838 2.6282 0.4392 H 1 UNL1 0.1647 44 H -4.3021 4.0152 0.4004 H 1 UNL1 0.1570 45 H -4.2692 1.7345 2.3233 H 1 UNL1 0.1459 46 H -3.4315 3.2749 2.4394 H 1 UNL1 0.1507 47 H -1.4362 2.2279 1.8165 H 1 UNL1 0.1369 48 H -2.2939 0.6743 1.6040 H 1 UNL1 0.1393 49 H 0.3006 1.8637 0.8801 H 1 UNL1 0.1318 50 H -5.0069 -1.2720 -1.9458 H 1 UNL1 0.2097 51 H 1.1690 3.6605 -0.7820 H 1 UNL1 0.1529 52 H 1.4757 2.3703 -1.9408 H 1 UNL1 0.1887 53 H -4.5913 -3.3106 -0.4794 H 1 UNL1 0.1539 54 H -4.3063 -2.2787 0.9297 H 1 UNL1 0.1362 55 H -2.4606 -1.0641 -0.5501 H 1 UNL1 0.1627 56 H -2.6200 -2.4178 -1.6568 H 1 UNL1 0.1662 57 H -2.0244 -2.7369 1.3724 H 1 UNL1 0.1114 58 H -2.0034 -4.0420 0.1464 H 1 UNL1 0.1301 59 H -8.0357 -1.8893 1.0835 H 1 UNL1 0.1847 60 H -6.3529 -2.3156 1.5239 H 1 UNL1 0.1686 61 H 2.9448 0.4327 -1.2446 H 1 UNL1 0.1899 62 H 2.7290 4.0714 1.0291 H 1 UNL1 0.1588 63 H 4.8954 3.5151 2.1390 H 1 UNL1 0.1784 @BOND 1 3 17 2 2 50 20 1 3 52 21 1 4 4 18 2 5 56 23 1 6 42 13 1 7 5 24 2 8 17 13 1 9 17 8 am 10 61 28 1 11 36 9 1 12 21 51 1 13 21 19 1 14 21 25 1 15 20 24 1 16 20 8 1 17 20 22 1 18 18 19 1 19 18 7 am 20 38 11 1 21 13 7 1 22 13 14 1 23 9 19 1 24 9 37 1 25 23 55 1 26 23 22 1 27 23 26 1 28 28 25 ar 29 28 30 ar 30 53 22 1 31 24 27 1 32 1 30 1 33 8 35 1 34 19 49 1 35 25 29 ar 36 22 54 1 37 7 16 1 38 10 26 1 39 10 33 2 40 39 11 1 41 11 33 1 42 30 32 ar 43 58 26 1 44 26 57 1 45 44 14 1 46 43 14 1 47 14 15 1 48 33 12 1 49 29 62 1 50 29 31 ar 51 27 59 1 52 27 60 1 53 27 2 1 54 32 31 ar 55 32 6 1 56 16 48 1 57 16 15 1 58 16 47 1 59 31 63 1 60 12 40 1 61 12 41 1 62 34 6 1 63 15 45 1 64 15 46 1