@MOLECULE l-gamma-glutamyl-s-(trichlorovinyl)cysteinylglycine 41 40 0 0 0 SMALL GASTEIGER @ATOM 1 CL -3.7761 -2.0934 0.0795 Cl 1 UNL11111111 -0.0125 2 CL -2.0225 -4.6500 -0.3830 Cl 1 UNL11111111 0.0251 3 CL 0.3392 -3.1437 0.0793 Cl 1 UNL11111111 0.0278 4 SG -1.3913 -0.4675 0.6300 S.3 1 UNL11111111 0.1300 5 O 2.0610 1.0681 -2.1601 O.2 1 UNL11111111 -0.5400 6 O -0.9302 3.2181 0.6327 O.2 1 UNL11111111 -0.5045 7 O 5.1748 0.5028 2.1844 O.3 1 UNL11111111 -0.5735 8 OXT 6.0924 -1.1794 1.0323 O.2 1 UNL11111111 -0.4877 9 O -4.1716 1.8324 0.7788 O.3 1 UNL11111111 -0.5369 10 OXT -5.3482 3.7085 1.1021 O.2 1 UNL11111111 -0.4965 11 N 0.8863 1.4830 -0.2774 N.am 1 UNL11111111 -0.6067 12 N -2.4906 2.8081 -0.9744 N.am 1 UNL11111111 -0.5579 13 N 7.0928 0.8202 -0.7101 N.3 1 UNL11111111 -0.6397 14 CA -0.3795 1.5243 -0.9996 C.3 1 UNL11111111 0.0187 15 C 4.5551 0.9144 -0.9033 C.3 1 UNL11111111 -0.3054 16 C 3.3046 1.2526 -0.0926 C.3 1 UNL11111111 -0.3569 17 CA 5.8150 1.0294 -0.0156 C.3 1 UNL11111111 -0.0064 18 C 2.0694 1.2563 -0.9619 C.2 1 UNL11111111 0.6023 19 CB -1.0224 0.1353 -1.0672 C.3 1 UNL11111111 -0.3706 20 C -1.2951 2.5610 -0.3164 C.2 1 ACE11111111 0.5523 21 C 5.7467 -0.0320 1.0736 C.2 1 UNL11111111 0.6272 22 CA -3.4392 3.7535 -0.4015 C.3 1 UNL11111111 -0.1382 23 C -2.0750 -2.0415 0.2042 C.2 1 UNL11111111 -0.1602 24 C -4.4310 3.1411 0.5706 C.2 1 UNL11111111 0.6025 25 C -1.3546 -3.1424 0.0015 C.2 1 UNL11111111 -0.0188 26 HA -0.1816 1.8744 -2.0631 H 1 UNL11111111 0.1969 27 H 4.6397 1.5917 -1.7794 H 1 UNL11111111 0.1691 28 H 4.4703 -0.0989 -1.3429 H 1 UNL11111111 0.1683 29 H 3.4198 2.2441 0.3958 H 1 UNL11111111 0.1769 30 H 3.1774 0.5265 0.7419 H 1 UNL11111111 0.1838 31 HA 5.8486 2.0517 0.4578 H 1 UNL11111111 0.1820 32 H 0.8608 1.7231 0.7067 H 1 UNL11111111 0.3382 33 HB1 -1.9434 0.1385 -1.6759 H 1 UNL11111111 0.1639 34 HB2 -0.3163 -0.5595 -1.5729 H 1 UNL11111111 0.1917 35 H -2.8796 2.1193 -1.6048 H 1 UNL11111111 0.3144 36 H1 7.2301 -0.1415 -0.9946 H 1 UNL11111111 0.2705 37 H2 7.2026 1.4264 -1.5061 H 1 UNL11111111 0.2629 38 HA1 -4.0009 4.2539 -1.2336 H 1 UNL11111111 0.1804 39 HA2 -2.8764 4.5628 0.1450 H 1 UNL11111111 0.2073 40 H 5.1220 -0.1205 2.9493 H 1 UNL11111111 0.3575 41 H -4.7487 1.4099 1.4665 H 1 UNL11111111 0.3629 @BOND 1 1 23 1 2 2 25 1 3 3 25 1 4 4 19 1 5 4 23 1 6 5 18 2 7 6 20 2 8 7 21 1 9 7 40 1 10 8 21 2 11 9 24 1 12 9 41 1 13 10 24 2 14 11 14 1 15 11 18 am 16 11 32 1 17 12 20 am 18 12 22 1 19 12 35 1 20 13 17 1 21 13 36 1 22 13 37 1 23 14 19 1 24 14 20 1 25 14 26 1 26 15 16 1 27 15 17 1 28 15 27 1 29 15 28 1 30 16 18 1 31 16 29 1 32 16 30 1 33 17 21 1 34 17 31 1 35 19 33 1 36 19 34 1 37 22 24 1 38 22 38 1 39 22 39 1 40 23 25 2