REMARK Name = BDB023573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.641 0.991 -1.605 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.435 1.535 -1.129 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.561 0.669 -0.703 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.863 0.998 -0.135 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.476 -0.191 0.208 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.699 -1.375 -0.204 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -2.281 2.131 -0.001 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.437 -0.712 -0.719 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.751 -1.256 -1.155 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.946 -2.580 -1.155 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.782 -0.419 -1.595 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.351 -2.180 -1.350 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.364 -1.631 -2.163 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.922 -2.356 -3.223 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.462 -3.638 -3.504 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.144 -4.526 -4.809 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.443 -4.196 -2.742 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.887 -3.469 -1.684 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 2.243 2.908 -3.113 0.00 0.00 +0.047 C ATOM 20 C LIG 1 2.783 1.905 -2.072 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 3.475 2.621 -0.856 0.00 0.00 +0.028 C ATOM 22 C LIG 1 4.654 3.545 -1.270 0.00 0.00 +0.029 C ATOM 23 C LIG 1 6.020 2.877 -1.210 0.00 0.00 +0.166 C ATOM 24 S LIG 1 6.470 2.506 0.477 0.00 0.00 -0.031 S ATOM 25 O LIG 1 7.235 1.275 0.476 0.00 0.00 -0.174 OA ATOM 26 O LIG 1 7.004 3.716 1.074 0.00 0.00 -0.174 OA ATOM 27 C LIG 1 4.892 2.183 1.243 0.00 0.00 +0.166 C ATOM 28 C LIG 1 3.908 1.604 0.238 0.00 0.00 +0.029 C ENDBRANCH 20 21 BRANCH 20 29 ATOM 29 O LIG 1 3.785 1.133 -2.741 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 3.380 0.759 -3.544 0.00 0.00 +0.211 HD ENDBRANCH 20 29 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 O LIG 1 -1.288 -2.078 0.966 0.00 0.00 -0.345 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.150 -3.093 1.462 0.00 0.00 +0.191 C BRANCH 32 33 ATOM 33 C LIG 1 -1.871 -3.304 2.947 0.00 0.00 +0.184 C BRANCH 33 34 ATOM 34 O LIG 1 -2.916 -4.062 3.545 0.00 0.00 -0.393 OA ATOM 35 H LIG 1 -3.726 -3.528 3.444 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 36 ATOM 36 C LIG 1 -3.787 -0.227 0.844 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.773 -0.137 2.360 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.361 -1.153 3.053 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -4.423 -1.027 4.406 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -3.907 0.047 5.110 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -4.018 0.120 6.820 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -3.301 1.068 4.395 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -3.240 0.982 3.004 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10