@MOLECULE 3-[(n-{3-[(diaminomethylene)amino]benzoyl}glycyl)amino]-3-(3,5-dichlorophenyl)propanoic acid 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 CL 4.1521 -2.5836 -2.8736 Cl 1 UNL111111111 -0.0560 2 CL 5.5913 -1.8184 2.1982 Cl 1 UNL111111111 -0.0647 3 O -0.0442 0.8856 -0.7394 O.2 1 UNL111111111 -0.5004 4 O 3.6183 5.1108 0.1315 O.3 1 UNL111111111 -0.5767 5 O 1.7966 4.3132 -0.8729 O.2 1 UNL111111111 -0.4800 6 O -1.5242 -1.7114 1.7889 O.2 1 UNL111111111 -0.5108 7 N 1.5344 1.4761 0.7766 N.am 1 UNL111111111 -0.6265 8 N -1.9967 0.3976 1.1174 N.am 1 UNL111111111 -0.5717 9 N -7.0219 0.0837 0.3053 N.pl3 1 UNL111111111 -0.5763 10 N -6.5525 1.0244 -1.8808 N.pl3 1 UNL111111111 -0.6744 11 N -8.1722 1.9765 -0.4424 N.pl3 1 UNL111111111 -0.6179 12 C 2.5607 1.5940 -0.2619 C.3 1 UNL111111111 0.1052 13 C 3.3815 0.3200 -0.2958 C.ar 1 UNL111111111 -0.0104 14 C 3.4943 2.7894 0.0117 C.3 1 UNL111111111 -0.3799 15 C 4.0712 -0.0976 0.8452 C.ar 1 UNL111111111 -0.1968 16 C 3.4077 -0.4488 -1.4594 C.ar 1 UNL111111111 -0.1766 17 C 0.2615 1.0535 0.4176 C.2 1 UNL111111111 0.5642 18 C -0.7052 0.8745 1.5833 C.3 1 UNL111111111 -0.1503 19 C 2.8324 4.0894 -0.3116 C.2 1 UNL111111111 0.6470 20 C 4.1232 -1.6410 -1.4526 C.ar 1 UNL111111111 0.0475 21 C 4.7642 -1.2999 0.7984 C.ar 1 UNL111111111 0.0462 22 C 4.8117 -2.1001 -0.3366 C.ar 1 UNL111111111 -0.1990 23 C -2.2994 -0.9566 1.2413 C.2 1 UNL111111111 0.5870 24 C -3.6445 -1.3513 0.7457 C.ar 1 UNL111111111 -0.0996 25 C -4.7107 -0.4567 0.8146 C.ar 1 UNL111111111 -0.2035 26 C -3.8174 -2.6315 0.2239 C.ar 1 UNL111111111 -0.1247 27 C -5.9496 -0.8278 0.2766 C.ar 1 UNL111111111 0.1913 28 C -5.0755 -3.0188 -0.2397 C.ar 1 UNL111111111 -0.1278 29 C -6.1380 -2.1232 -0.2303 C.ar 1 UNL111111111 -0.1822 30 C -7.2101 0.9621 -0.6376 C.cat 1 UNL111111111 0.5526 31 H 2.0324 1.7567 -1.2532 H 1 UNL111111111 0.2031 32 H 3.8566 2.8044 1.0623 H 1 UNL111111111 0.1881 33 H 4.4233 2.6894 -0.5986 H 1 UNL111111111 0.1976 34 H 1.8358 1.5070 1.7335 H 1 UNL111111111 0.3092 35 H 4.0600 0.4992 1.7567 H 1 UNL111111111 0.1718 36 H 2.8593 -0.1302 -2.3505 H 1 UNL111111111 0.1901 37 H -0.2764 0.1449 2.3221 H 1 UNL111111111 0.1964 38 H -0.8399 1.8476 2.1142 H 1 UNL111111111 0.1658 39 H 5.3607 -3.0435 -0.3495 H 1 UNL111111111 0.1934 40 H -2.4840 0.9758 0.4461 H 1 UNL111111111 0.3189 41 H -4.6071 0.5192 1.2867 H 1 UNL111111111 0.1733 42 H -2.9732 -3.3221 0.1907 H 1 UNL111111111 0.1757 43 H 3.2597 6.0082 -0.0721 H 1 UNL111111111 0.3583 44 H -5.2259 -4.0275 -0.6235 H 1 UNL111111111 0.1575 45 H -7.1175 -2.4145 -0.6046 H 1 UNL111111111 0.1664 46 H -6.5055 1.9060 -2.3566 H 1 UNL111111111 0.3020 47 H -5.7280 0.4614 -1.9923 H 1 UNL111111111 0.3054 48 H -8.7900 2.1555 -1.2139 H 1 UNL111111111 0.2883 49 H -8.6701 1.9141 0.4372 H 1 UNL111111111 0.3041 @BOND 1 1 20 1 2 2 21 1 3 3 17 2 4 4 19 1 5 4 43 1 6 5 19 2 7 6 23 2 8 7 12 1 9 7 17 am 10 7 34 1 11 8 18 1 12 8 23 am 13 8 40 1 14 9 27 1 15 9 30 2 16 10 30 1 17 10 46 1 18 10 47 1 19 11 30 1 20 11 48 1 21 11 49 1 22 12 13 1 23 12 14 1 24 12 31 1 25 13 15 ar 26 13 16 ar 27 14 19 1 28 14 32 1 29 14 33 1 30 15 21 ar 31 15 35 1 32 16 20 ar 33 16 36 1 34 17 18 1 35 18 37 1 36 18 38 1 37 20 22 ar 38 21 22 ar 39 22 39 1 40 23 24 1 41 24 25 ar 42 24 26 ar 43 25 27 ar 44 25 41 1 45 26 28 ar 46 26 42 1 47 27 29 ar 48 28 29 ar 49 28 44 1 50 29 45 1