REMARK Name = BDB047419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.720 -2.635 0.313 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.330 -3.163 -0.916 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -1.019 -3.191 -1.289 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.014 -2.687 -0.442 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.608 -2.163 0.794 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.256 -2.138 1.170 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.398 -2.693 -0.845 0.00 0.00 -0.264 N ATOM 8 C LIG 1 -4.297 -1.625 -0.320 0.00 0.00 +0.121 C ATOM 9 C LIG 1 -5.739 -1.700 -0.876 0.00 0.00 +0.106 C ATOM 10 N LIG 1 -6.236 -3.072 -0.863 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 -7.204 -3.090 -1.181 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -5.420 -3.859 -1.795 0.00 0.00 +0.178 C ATOM 13 C LIG 1 -3.922 -3.840 -1.472 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -3.247 -4.813 -1.825 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 -3.763 -0.199 -0.616 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 -4.630 0.780 -0.033 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.172 2.111 -0.291 0.00 0.00 +0.196 C BRANCH 17 18 ATOM 18 C LIG 1 -5.096 3.144 0.316 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -4.848 4.519 0.137 0.00 0.00 +0.049 A ATOM 20 CL LIG 1 -3.491 5.081 -0.777 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.692 5.481 0.696 0.00 0.00 +0.058 A ATOM 22 C LIG 1 -6.790 5.074 1.440 0.00 0.00 +0.125 A ATOM 23 F LIG 1 -7.600 5.995 1.976 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -7.060 3.728 1.637 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -6.216 2.766 1.079 0.00 0.00 +0.010 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 2.065 -2.667 0.551 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 2.518 -2.156 1.803 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 4.036 -2.281 1.869 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 4.727 -1.477 0.774 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 6.138 -1.569 0.983 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 6.878 -0.813 0.016 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 6.856 1.659 -0.605 0.00 0.00 +0.125 A ATOM 33 C LIG 1 6.947 0.655 0.378 0.00 0.00 +0.020 A ATOM 34 C LIG 1 7.162 1.025 1.718 0.00 0.00 +0.009 A ATOM 35 C LIG 1 7.256 2.366 2.084 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.147 3.354 1.112 0.00 0.00 +0.004 A ATOM 37 C LIG 1 6.951 3.003 -0.227 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 6.594 2.213 -2.913 0.00 0.00 +0.277 C ATOM 39 O LIG 1 6.677 1.225 -1.893 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13