REMARK Name = BDB054063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.293 -1.260 1.992 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.233 -1.990 1.251 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -2.399 -1.225 1.167 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -3.510 -1.672 0.485 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -3.428 -2.929 -0.124 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -2.247 -3.712 -0.052 0.00 0.00 +0.057 A ATOM 7 N LIG 1 -2.175 -0.023 1.852 0.00 0.00 -0.288 N ATOM 8 C LIG 1 -1.131 -3.231 0.657 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -0.858 -0.020 2.352 0.00 0.00 +0.331 A ATOM 10 O LIG 1 -0.304 0.885 2.956 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.201 -5.073 -0.706 0.00 0.00 +0.417 C ATOM 12 F LIG 1 -2.714 -6.045 0.097 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -2.910 -5.132 -1.867 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -0.938 -5.475 -1.018 0.00 0.00 -0.166 F ENDBRANCH 6 11 BRANCH 1 15 ATOM 15 C LIG 1 1.082 -1.624 2.218 0.00 0.00 +0.162 C BRANCH 15 21 ATOM 16 C LIG 1 2.912 0.143 -0.633 0.00 0.00 +0.140 A ATOM 17 C LIG 1 3.554 -0.927 -1.263 0.00 0.00 +0.083 A ATOM 18 CL LIG 1 4.514 -0.708 -2.679 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 3.423 -2.216 -0.744 0.00 0.00 +0.024 A ATOM 20 C LIG 1 2.635 -2.442 0.389 0.00 0.00 +0.007 A ATOM 21 C LIG 1 1.958 -1.382 1.008 0.00 0.00 -0.024 A ATOM 22 C LIG 1 2.106 -0.088 0.484 0.00 0.00 +0.052 A BRANCH 16 23 ATOM 23 O LIG 1 2.960 1.427 -1.108 0.00 0.00 -0.476 OA BRANCH 23 25 ATOM 24 C LIG 1 3.946 3.029 0.385 0.00 0.00 +0.064 C ATOM 25 C LIG 1 4.191 2.088 -0.791 0.00 0.00 +0.278 C BRANCH 25 26 ATOM 26 C LIG 1 4.662 2.914 -1.994 0.00 0.00 +0.346 C ATOM 27 O LIG 1 3.981 3.207 -2.966 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 5.953 3.326 -1.888 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 6.418 3.016 -1.089 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 16 23 ENDBRANCH 15 21 ENDBRANCH 1 15 BRANCH 7 30 ATOM 30 C LIG 1 -3.079 1.096 1.923 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 -3.185 1.861 0.622 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -4.435 2.063 0.016 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -4.535 2.772 -1.183 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -3.389 3.289 -1.782 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -3.518 4.161 -3.260 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -2.142 3.108 -1.190 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -2.041 2.401 0.011 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 9