REMARK Name = BDB019900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.723 -0.136 -1.644 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.068 -1.209 -1.036 0.00 0.00 +0.143 A ATOM 3 F LIG 1 0.751 -2.315 -0.691 0.00 0.00 -0.204 F ATOM 4 C LIG 1 -1.308 -1.165 -0.763 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -2.029 -0.015 -1.124 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -1.396 1.085 -1.725 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -0.019 1.006 -1.988 0.00 0.00 +0.021 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -1.991 -2.294 -0.117 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -2.149 -2.381 1.288 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -2.824 -3.489 1.835 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.325 -4.487 1.009 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -3.962 -5.532 1.550 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.176 -4.415 -0.367 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.512 -3.323 -0.927 0.00 0.00 +0.012 A BRANCH 9 15 ATOM 15 C LIG 1 -1.622 -1.308 2.213 0.00 0.00 +0.418 C ATOM 16 F LIG 1 -0.294 -1.059 2.042 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -2.257 -0.115 2.053 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -1.763 -1.620 3.534 0.00 0.00 -0.166 F ENDBRANCH 9 15 ENDBRANCH 4 8 BRANCH 1 21 ATOM 19 N LIG 1 2.912 -1.239 -1.560 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.470 -1.952 -0.992 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 2.182 -0.141 -1.951 0.00 0.00 +0.247 C ATOM 22 O LIG 1 2.682 0.821 -2.528 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 4.351 -1.290 -1.683 0.00 0.00 +0.139 C BRANCH 23 30 ATOM 24 C LIG 1 5.970 2.221 1.539 0.00 0.00 +0.045 C ATOM 25 C LIG 1 5.788 0.768 1.203 0.00 0.00 -0.032 A ATOM 26 C LIG 1 6.187 -0.253 2.078 0.00 0.00 +0.044 A ATOM 27 CL LIG 1 6.921 0.099 3.602 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 5.997 -1.595 1.739 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.408 -1.936 0.521 0.00 0.00 +0.006 A ATOM 30 C LIG 1 5.011 -0.937 -0.374 0.00 0.00 -0.030 A ATOM 31 C LIG 1 5.198 0.410 -0.020 0.00 0.00 +0.010 A ENDBRANCH 23 30 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 6 32 ATOM 32 C LIG 1 -2.175 2.325 -2.119 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 N LIG 1 -2.992 2.822 -1.031 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -4.364 2.595 -0.866 0.00 0.00 +0.204 A ATOM 35 N LIG 1 -5.190 1.957 -1.615 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 -4.713 1.608 -2.443 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 -4.668 3.212 0.351 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -5.957 3.106 0.988 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -3.518 3.737 0.917 0.00 0.00 +0.106 A ATOM 40 C LIG 1 -2.501 3.510 0.076 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7