REMARK Name = BDB040426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.995 -2.638 -1.165 0.00 0.00 +0.223 C ATOM 2 N LIG 1 -0.876 -1.833 -1.067 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.956 -0.985 -0.520 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.113 -3.487 -2.045 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.264 -3.342 -0.298 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.071 -2.388 -0.075 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -2.430 -2.763 1.280 0.00 0.00 +0.025 C BRANCH 6 8 ATOM 8 C LIG 1 -3.585 -0.936 -0.154 0.00 0.00 -0.031 A ATOM 9 C LIG 1 -3.624 -0.080 0.959 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -4.089 1.235 0.825 0.00 0.00 +0.105 A ATOM 11 C LIG 1 -4.511 1.729 -0.409 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -4.489 0.890 -1.518 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -4.037 -0.427 -1.390 0.00 0.00 +0.005 A BRANCH 10 14 ATOM 14 S LIG 1 -4.108 2.312 2.236 0.00 0.00 +0.056 S ATOM 15 O LIG 1 -3.306 1.711 3.277 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 -3.898 3.664 1.778 0.00 0.00 -0.153 OA BRANCH 14 17 ATOM 17 N LIG 1 -5.704 2.170 2.748 0.00 0.00 -0.204 NA ATOM 18 H LIG 1 -6.301 1.674 2.088 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -5.721 1.744 3.676 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 10 14 ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 2 20 ATOM 20 C LIG 1 0.144 -1.879 -2.086 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 1.320 -1.029 -1.691 0.00 0.00 -0.028 A ATOM 22 C LIG 1 1.430 0.292 -2.128 0.00 0.00 +0.025 A ATOM 23 C LIG 1 2.512 1.092 -1.735 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 2.501 2.721 -2.325 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 3.527 0.597 -0.889 0.00 0.00 +0.001 A ATOM 26 C LIG 1 3.383 -0.731 -0.430 0.00 0.00 +0.047 A ATOM 27 CL LIG 1 4.494 -1.474 0.671 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 2.298 -1.527 -0.828 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 4.706 1.482 -0.485 0.00 0.00 +0.108 C ATOM 30 C LIG 1 6.068 0.840 -0.739 0.00 0.00 +0.227 C ATOM 31 O LIG 1 6.307 0.132 -1.715 0.00 0.00 -0.275 OA ATOM 32 N LIG 1 7.070 1.163 0.145 0.00 0.00 -0.256 N ATOM 33 H LIG 1 7.971 0.745 -0.043 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 7.059 2.143 1.104 0.00 0.00 +0.219 C ATOM 35 O LIG 1 8.085 2.457 1.701 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 5.752 2.868 1.312 0.00 0.00 +0.097 C ATOM 37 C LIG 1 4.568 1.982 0.957 0.00 0.00 +0.027 C ENDBRANCH 25 29 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 7