@MOLECULE [2-(hydroxy-kappao)-4-[(3-{(hydroxy-kappao)[1-(hydroxy-kappao)vinyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappao)[1-(hydroxy-kappao)vinyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappao]iro n 30 31 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 FE 0.1770 -1.0191 0.7867 Fe 1 UNL1 1.0780 2 C -0.5898 1.2711 -0.5535 C.3 1 UNL1 0.6620 3 O -0.7167 0.7649 0.5618 O.3 1 UNL1 -0.3686 4 C -0.8887 -2.1818 -2.6182 C.1 1 UNL1 0.7305 5 O 0.0014 -1.4790 -2.8975 O.2 1 UNL1 -0.3549 6 O -1.7796 -2.9224 -2.4288 O.2 1 UNL1 -0.3620 7 C 0.0776 1.3415 -1.7883 C.2 1 UNL1 -0.4664 8 C -0.9051 2.3609 -1.3958 C.2 1 UNL1 -0.4365 9 C -1.5484 3.4592 -1.6942 C.1 1 UNL1 0.5784 10 O -2.1196 4.4268 -1.9509 O.2 1 UNL1 -0.1623 11 C -3.2688 0.9130 2.0017 C.1 1 UNL1 -0.1306 12 C -2.7997 -0.1766 1.7232 C.1 1 UNL1 0.1415 13 N -2.3757 -1.4511 1.4907 N.4 1 UNL1 -0.1118 14 O -1.0068 -1.5951 1.9523 O.3 1 UNL1 -0.2242 15 C -2.2894 -1.8070 0.1060 C.2 1 UNL1 -0.2132 16 O -1.1920 -1.2729 -0.5144 O.2 1 UNL1 -0.6130 17 C -3.0887 -2.6870 -0.5274 C.2 1 UNL1 0.5054 18 C 0.9505 0.8977 -2.6665 C.1 1 UNL1 0.6230 19 O 1.7222 0.5341 -3.4361 O.2 1 UNL1 -0.1254 20 C 4.0575 1.3037 0.8204 C.1 1 UNL1 -0.1147 21 C 3.4179 0.3026 0.5521 C.1 1 UNL1 0.1172 22 N 2.7775 -0.8090 0.0916 N.4 1 UNL1 -0.0803 23 O 1.4415 -0.4055 -0.2810 O.3 1 UNL1 -0.3585 24 C 2.6412 -1.8777 1.0276 C.2 1 UNL1 -0.2623 25 C 3.4582 -2.9302 1.2012 C.2 1 UNL1 0.5130 26 N 5.3990 3.3690 1.3887 N.1 1 UNL1 -0.1942 27 C 4.7847 2.4200 1.1285 C.1 1 UNL1 0.1665 28 O 1.4750 -1.8397 1.7656 O.2 1 UNL1 -0.4981 29 N -4.2153 3.2029 2.4953 N.1 1 UNL1 -0.2169 30 C -3.7844 2.1476 2.2802 C.1 1 UNL1 0.1781 @BOND 1 19 18 2 2 5 4 2 3 18 7 2 4 4 6 2 5 10 9 2 6 7 8 1 7 7 2 1 8 9 8 2 9 8 2 1 10 2 3 1 11 17 15 2 12 16 15 1 13 16 1 1 14 23 22 1 15 23 1 1 16 22 21 1 17 22 24 1 18 15 13 1 19 21 20 3 20 3 1 1 21 1 28 1 22 1 14 1 23 20 27 1 24 24 25 2 25 24 28 1 26 27 26 3 27 13 12 1 28 13 14 1 29 12 11 3 30 11 30 1 31 30 29 3