@MOLECULE n-[2-(4-azido-3-iodophenyl)ethyl]-4-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}pentanamide 31 31 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -7.1213 1.7745 -0.0025 I 1 UNL1 0.0591 2 O 8.2045 -3.1248 0.3059 O.2 2 UNL2 -0.1436 3 O 1.1271 -1.9886 -2.3816 O.2 1 UNL1 -0.3585 4 O 12.4668 0.6721 0.5513 O.2 2 UNL2 -0.2791 5 O 11.0505 3.0645 0.0747 O.2 2 UNL2 -0.3299 6 N 5.5243 -0.4355 0.3204 N.1 1 UNL1 -0.3484 7 N -0.0729 -0.3497 -1.3314 N.am 1 UNL1 -0.3735 8 N -7.9292 -1.2841 0.7570 N.2 1 UNL1 -0.3951 9 N -8.4949 -2.3662 1.1005 N.2 1 UNL1 0.4410 10 N -9.2033 -3.1779 1.4303 N.2 1 UNL1 -0.0527 11 C 4.3899 0.3486 0.3063 C.2 1 UNL1 -0.3156 12 C 3.2357 -0.1487 -0.3216 C.1 1 UNL1 0.0735 13 C 6.4763 -1.1096 0.2981 C.1 1 UNL1 0.1817 14 C 2.2474 -0.5829 -0.8781 C.1 1 UNL1 -0.1907 15 C 8.5399 -2.0294 0.3016 C.1 2 UNL2 0.6775 16 C 4.3581 1.5918 0.8534 C.2 1 UNL1 0.5956 17 C 9.1866 -0.8235 0.3087 C.2 2 UNL2 -0.3476 18 C 1.1186 -1.0941 -1.5763 C.2 1 UNL1 0.6221 19 C -1.2029 -0.6893 -0.9966 C.1 1 UNL1 0.2943 20 C -2.4229 -0.8929 -0.6434 C.1 1 UNL1 -0.0899 21 C 10.5740 -0.7597 0.3206 C.3 2 UNL2 0.0453 22 C 8.6183 0.4681 0.2593 C.2 2 UNL2 -0.0694 23 C -3.6818 -1.0185 -0.3163 C.ar 1 UNL1 0.0136 24 C 11.3027 0.5413 0.3608 C.2 2 UNL2 0.2703 25 C 9.1397 1.5889 0.2127 C.2 2 UNL2 -0.2380 26 C 10.4687 2.0378 0.1795 C.2 2 UNL2 0.3700 27 C -4.6399 0.1483 -0.3039 C.ar 1 UNL1 0.1040 28 C -4.4585 -2.1317 0.0783 C.ar 1 UNL1 0.1066 29 C -5.9808 0.0037 0.0473 C.ar 1 UNL1 -0.3709 30 C -5.6550 -2.2661 0.3893 C.ar 1 UNL1 -0.3661 31 C -6.6008 -1.2186 0.4224 C.ar 1 UNL1 0.4139 @BOND 1 3 18 2 2 18 7 am 3 18 14 1 4 7 19 1 5 19 20 3 6 14 12 3 7 20 23 1 8 12 11 1 9 23 27 ar 10 23 28 ar 11 27 29 ar 12 1 29 1 13 29 31 ar 14 5 26 2 15 28 30 ar 16 26 25 1 17 26 24 1 18 25 22 2 19 22 17 1 20 13 6 3 21 15 2 2 22 15 17 2 23 11 6 1 24 11 16 2 25 17 21 1 26 21 24 1 27 24 4 2 28 30 31 ar 29 31 8 1 30 8 9 2 31 9 10 2