REMARK Name = BDB011846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.864 1.116 0.030 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -0.689 0.383 -1.306 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.421 1.014 -2.498 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -0.946 -1.038 -1.039 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -2.259 -1.535 -1.191 0.00 0.00 +0.223 C ATOM 6 O LIG 1 -3.015 -1.113 -2.071 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 0.097 -1.754 -0.357 0.00 0.00 +0.058 A ATOM 8 C LIG 1 1.089 -1.198 0.504 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.886 -2.139 1.201 0.00 0.00 +0.025 A ATOM 10 C LIG 1 1.866 -3.514 0.951 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.036 -4.010 -0.027 0.00 0.00 +0.002 A ATOM 12 N LIG 1 1.389 0.216 0.749 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.169 -3.135 -0.669 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.532 1.309 0.593 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.878 2.463 0.894 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 16 ATOM 16 C LIG 1 -2.803 -2.568 -0.172 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -2.911 -1.936 1.224 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -3.991 -2.617 2.051 0.00 0.00 +0.160 C ATOM 19 O LIG 1 -5.290 -2.527 1.467 0.00 0.00 -0.380 OA ATOM 20 C LIG 1 -5.307 -2.367 0.046 0.00 0.00 +0.160 C ATOM 21 C LIG 1 -4.171 -3.129 -0.619 0.00 0.00 +0.041 C ENDBRANCH 5 16 BRANCH 1 23 ATOM 22 C LIG 1 -2.834 2.608 0.208 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -1.494 2.439 -0.060 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -0.861 3.225 0.061 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -3.580 1.646 0.397 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -3.364 4.069 0.164 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -2.392 5.117 0.706 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -4.652 4.054 2.270 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -4.698 4.146 0.814 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -5.229 3.337 0.472 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 12 31 ATOM 31 C LIG 1 2.763 0.585 1.214 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 3.931 0.091 0.349 0.00 0.00 +0.020 A ATOM 33 C LIG 1 4.048 0.440 -1.039 0.00 0.00 -0.009 A ATOM 34 C LIG 1 5.091 -0.130 -1.824 0.00 0.00 -0.003 A ATOM 35 C LIG 1 5.172 0.190 -3.207 0.00 0.00 +0.026 A ATOM 36 C LIG 1 4.269 1.069 -3.808 0.00 0.00 +0.016 A ATOM 37 C LIG 1 3.281 1.663 -3.041 0.00 0.00 +0.002 A ATOM 38 BR LIG 1 6.519 -0.528 -4.358 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 6.015 -0.979 -1.183 0.00 0.00 +0.013 A ATOM 40 C LIG 1 5.953 -1.244 0.183 0.00 0.00 +0.046 A ATOM 41 C LIG 1 3.186 1.360 -1.683 0.00 0.00 +0.009 A ATOM 42 C LIG 1 4.933 -0.702 0.957 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 4.826 -0.898 2.311 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 5.908 -1.539 2.977 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 12 31 TORSDOF 7