REMARK Name = BDB001186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.029 -2.494 0.777 0.00 0.00 +0.106 A ATOM 2 C LIG 1 1.080 -1.613 1.045 0.00 0.00 +0.041 A ATOM 3 C LIG 1 1.992 -1.298 0.029 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.860 -1.899 -1.232 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.810 -2.787 -1.486 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -0.109 -3.085 -0.482 0.00 0.00 +0.028 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.098 -0.344 0.345 0.00 0.00 +0.248 C ATOM 8 N LIG 1 3.559 0.404 -0.721 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.054 0.314 -1.603 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 3.482 -0.269 1.506 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.609 1.359 -0.738 0.00 0.00 +0.048 A ATOM 12 C LIG 1 4.885 2.072 -1.931 0.00 0.00 +0.081 A ATOM 13 C LIG 1 5.921 3.021 -1.965 0.00 0.00 +0.036 A ATOM 14 C LIG 1 6.683 3.261 -0.827 0.00 0.00 +0.042 A ATOM 15 CL LIG 1 7.951 4.423 -0.874 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 6.428 2.565 0.348 0.00 0.00 +0.022 A ATOM 17 C LIG 1 5.398 1.619 0.391 0.00 0.00 +0.025 A BRANCH 12 18 ATOM 18 C LIG 1 4.083 1.820 -3.160 0.00 0.00 +0.339 C ATOM 19 O LIG 1 3.185 1.001 -3.262 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 4.435 2.598 -4.198 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 3.836 2.337 -4.929 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 S LIG 1 -1.147 -2.894 2.044 0.00 0.00 +0.061 S ATOM 23 O LIG 1 -1.348 -4.327 2.001 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -0.757 -2.228 3.268 0.00 0.00 -0.153 OA BRANCH 22 29 ATOM 25 C LIG 1 -2.545 2.229 0.649 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -3.809 1.403 0.643 0.00 0.00 -0.027 A ATOM 27 C LIG 1 -3.791 0.028 1.000 0.00 0.00 -0.024 A ATOM 28 C LIG 1 -2.493 -0.653 1.417 0.00 0.00 +0.145 C ATOM 29 N LIG 1 -2.570 -2.139 1.482 0.00 0.00 -0.172 NA ATOM 30 C LIG 1 -3.792 -2.566 2.210 0.00 0.00 +0.114 C ATOM 31 C LIG 1 -5.011 -2.171 1.382 0.00 0.00 +0.052 C ATOM 32 C LIG 1 -4.998 -0.709 1.004 0.00 0.00 -0.041 A ATOM 33 C LIG 1 -6.193 -0.104 0.599 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.205 1.230 0.207 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.026 1.977 0.225 0.00 0.00 +0.044 A ATOM 36 CL LIG 1 -5.130 3.621 -0.305 0.00 0.00 -0.083 Cl ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 6