REMARK Name = BDB055418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.648 -0.093 -1.241 0.00 0.00 -0.202 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.081 0.064 -1.093 0.00 0.00 +0.070 A ATOM 3 C LIG 1 -2.683 -0.006 0.182 0.00 0.00 +0.071 A ATOM 4 CL LIG 1 -1.683 -0.201 1.595 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 -4.086 0.086 0.320 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -4.864 0.229 -0.844 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -4.275 0.280 -2.105 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -2.891 0.191 -2.229 0.00 0.00 +0.026 A BRANCH 5 9 ATOM 9 C LIG 1 -4.771 0.043 1.621 0.00 0.00 -0.016 A ATOM 10 C LIG 1 -5.456 -1.109 2.033 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -6.118 -1.155 3.267 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.107 -0.045 4.111 0.00 0.00 +0.130 A ATOM 13 C LIG 1 -5.428 1.107 3.706 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -4.769 1.154 2.474 0.00 0.00 +0.012 A BRANCH 12 15 ATOM 15 O LIG 1 -6.705 0.053 5.334 0.00 0.00 -0.406 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.431 -1.068 5.806 0.00 0.00 +0.575 C ATOM 17 F LIG 1 -8.452 -1.371 4.975 0.00 0.00 -0.133 F ATOM 18 F LIG 1 -6.631 -2.146 5.948 0.00 0.00 -0.133 F ATOM 19 F LIG 1 -7.952 -0.769 7.017 0.00 0.00 -0.133 F ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 S LIG 1 0.148 1.129 -2.136 0.00 0.00 +0.075 S ATOM 21 O LIG 1 -0.459 2.411 -1.844 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 0.252 0.638 -3.495 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 1.787 1.181 -1.401 0.00 0.00 +0.112 A ATOM 24 C LIG 1 2.970 1.294 -2.165 0.00 0.00 -0.017 A ATOM 25 C LIG 1 2.926 1.506 -3.659 0.00 0.00 +0.046 C ATOM 26 C LIG 1 4.221 1.199 -1.495 0.00 0.00 -0.004 A ATOM 27 C LIG 1 5.519 1.240 -2.270 0.00 0.00 +0.048 C ATOM 28 C LIG 1 4.254 1.115 -0.087 0.00 0.00 +0.125 A ATOM 29 C LIG 1 3.073 1.043 0.650 0.00 0.00 +0.048 A ATOM 30 C LIG 1 1.845 1.080 -0.003 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 5.485 1.028 0.514 0.00 0.00 -0.478 OA BRANCH 31 32 ATOM 32 C LIG 1 5.665 1.863 1.672 0.00 0.00 +0.278 C ATOM 33 C LIG 1 6.991 2.591 1.505 0.00 0.00 +0.064 C BRANCH 32 34 ATOM 34 C LIG 1 5.727 0.993 2.926 0.00 0.00 +0.346 C ATOM 35 O LIG 1 5.777 1.430 4.067 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 5.733 -0.337 2.655 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 5.700 -0.478 1.683 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 -0.108 -1.482 -1.329 0.00 0.00 +0.131 C BRANCH 38 39 ATOM 39 C LIG 1 -0.696 -2.309 -2.473 0.00 0.00 +0.020 C BRANCH 39 41 ATOM 40 C LIG 1 1.378 -3.683 -3.043 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -0.072 -3.703 -2.584 0.00 0.00 -0.002 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 13