@MOLECULE n~2~-{[(1s)-1-carboxy-2-(4-pyridinyl)ethyl]carbamoyl}-n~6~-(4-iodobenzoyl)-l-lysine 58 59 0 0 0 SMALL USER_CHARGES @ATOM 1 I 4.9750 0.2102 0.7713 I 1 UNL11 -0.0149 2 O -6.7661 -0.5763 0.5731 O.3 1 UNL11 -0.5565 3 OXT -5.5996 0.6764 2.0086 O.2 1 UNL11 -0.4908 4 O -2.7762 -0.4598 -1.3908 O.2 1 UNL11 -0.5444 5 OXT 0.9159 1.9947 0.3935 O.3 1 UNL11 -0.5639 6 O 1.7937 1.6757 -1.6302 O.2 1 UNL11 -0.4832 7 O -0.4119 -3.1971 -2.3232 O.2 1 UNL11 -0.5011 8 N -3.2531 -0.2602 0.8337 N.am 1 UNL11 -0.6169 9 N -1.2299 0.5898 -0.0391 N.am 1 UNL11 -0.5906 10 NZ -0.6791 -3.9673 -0.2072 N.am 1 UNL11 -0.5991 11 N -2.4109 5.3576 0.4818 N.ar 1 UNL11 -0.3756 12 CB -4.4389 -2.3553 1.5232 C.3 1 UNL11 -0.3090 13 CG -3.2142 -3.2261 1.2202 C.3 1 UNL11 -0.2523 14 CA -4.4627 -1.0599 0.6884 C.3 1 UNL11 0.0399 15 CD -3.1482 -3.6599 -0.2470 C.3 1 UNL11 -0.3174 16 CE -1.9621 -4.6079 -0.5111 C.3 1 UNL11 -0.0606 17 CA -0.5186 1.0196 -1.2524 C.3 1 UNL11 0.0373 18 C -5.6204 -0.2001 1.1889 C.2 1 UNL11 0.6003 19 C -1.2692 2.1004 -2.0680 C.3 1 UNL11 -0.3384 20 C -2.4539 -0.0644 -0.2865 C.2 1 UNL11 0.7058 21 C -1.6802 3.2532 -1.2106 C.ar 1 UNL11 0.0766 22 C 0.8525 1.5691 -0.8926 C.2 1 UNL11 0.6118 23 C -0.0524 -3.1894 -1.1648 C.2 1 UNL11 0.5788 24 C -2.8999 3.2273 -0.5302 C.ar 1 UNL11 -0.2777 25 C -0.8425 4.3584 -1.0523 C.ar 1 UNL11 -0.2669 26 C 1.1161 -2.3975 -0.6831 C.ar 1 UNL11 -0.1352 27 C -3.2223 4.2967 0.3132 C.ar 1 UNL11 0.0641 28 C -1.2488 5.3897 -0.1970 C.ar 1 UNL11 0.0629 29 C 2.2683 -2.3763 -1.4674 C.ar 1 UNL11 -0.0774 30 C 1.0489 -1.6595 0.4976 C.ar 1 UNL11 -0.1089 31 C 3.3756 -1.6351 -1.0561 C.ar 1 UNL11 -0.1610 32 C 2.1500 -0.9152 0.9165 C.ar 1 UNL11 -0.1669 33 C 3.3029 -0.9187 0.1352 C.ar 1 UNL11 -0.0357 34 HB1 -5.3689 -2.9264 1.3214 H 1 UNL11 0.1623 35 HB2 -4.4593 -2.1179 2.6054 H 1 UNL11 0.1497 36 HG1 -2.2933 -2.6725 1.4896 H 1 UNL11 0.1394 37 HG2 -3.2351 -4.1189 1.8755 H 1 UNL11 0.1362 38 HA -4.6277 -1.3151 -0.4045 H 1 UNL11 0.2138 39 HD1 -3.0475 -2.7717 -0.9118 H 1 UNL11 0.1834 40 HD2 -4.0887 -4.1533 -0.5505 H 1 UNL11 0.1446 41 HE1 -2.0495 -5.5340 0.0970 H 1 UNL11 0.1321 42 HE2 -1.9679 -4.9189 -1.5852 H 1 UNL11 0.1676 43 H -2.9717 -0.0026 1.7658 H 1 UNL11 0.3281 44 HA -0.3720 0.1041 -1.9108 H 1 UNL11 0.2136 45 H -2.1583 1.6229 -2.5482 H 1 UNL11 0.1988 46 H -0.6359 2.4296 -2.9203 H 1 UNL11 0.1793 47 H -1.1831 1.2606 0.7282 H 1 UNL11 0.3211 48 HZ -0.4185 -3.9110 0.7617 H 1 UNL11 0.3040 49 H -3.5929 2.3989 -0.6528 H 1 UNL11 0.1741 50 H 0.1077 4.4208 -1.5753 H 1 UNL11 0.1719 51 H -7.5588 -0.0480 0.8430 H 1 UNL11 0.3588 52 H -4.1600 4.3179 0.8825 H 1 UNL11 0.1750 53 H -0.6298 6.2802 -0.0360 H 1 UNL11 0.1702 54 H 2.2947 -2.9323 -2.4088 H 1 UNL11 0.1775 55 H 0.1304 -1.6345 1.0851 H 1 UNL11 0.1610 56 HXT 1.7994 2.3658 0.6448 H 1 UNL11 0.3631 57 H 4.2695 -1.6234 -1.6806 H 1 UNL11 0.1714 58 H 2.0806 -0.3411 1.8408 H 1 UNL11 0.1699 @BOND 1 46 19 1 2 45 19 1 3 54 29 1 4 7 23 2 5 19 17 1 6 19 21 1 7 44 17 1 8 57 31 1 9 6 22 2 10 42 16 1 11 50 25 1 12 29 31 ar 13 29 26 ar 14 4 20 2 15 17 22 1 16 17 9 1 17 21 25 ar 18 21 24 ar 19 23 26 1 20 23 10 am 21 31 33 ar 22 25 28 ar 23 39 15 1 24 22 5 1 25 26 30 ar 26 49 24 1 27 40 15 1 28 24 27 ar 29 16 15 1 30 16 10 1 31 16 41 1 32 38 14 1 33 20 9 am 34 20 8 am 35 15 13 1 36 10 48 1 37 28 53 1 38 28 11 ar 39 9 47 1 40 33 1 1 41 33 32 ar 42 27 11 ar 43 27 52 1 44 5 56 1 45 30 32 ar 46 30 55 1 47 2 51 1 48 2 18 1 49 14 8 1 50 14 18 1 51 14 12 1 52 8 43 1 53 32 58 1 54 18 3 2 55 13 36 1 56 13 12 1 57 13 37 1 58 34 12 1 59 12 35 1