REMARK Name = BDB011773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 -1.230 -0.613 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.052 -0.994 0.565 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.228 -1.564 1.649 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.099 -0.246 0.302 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.014 1.199 0.134 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.202 1.880 -0.168 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -0.232 3.289 -0.213 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.913 4.036 0.031 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.108 3.396 0.305 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 0.852 5.752 -0.036 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -1.388 1.185 -0.551 0.00 0.00 -0.263 N ATOM 12 C LIG 1 -2.702 1.556 -0.237 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -3.688 1.152 -0.850 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.155 1.998 0.349 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -1.187 0.035 -1.433 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -2.960 2.401 0.959 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -3.899 3.437 0.858 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -4.178 4.233 1.970 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -3.533 3.975 3.176 0.00 0.00 +0.123 A ATOM 20 F LIG 1 -3.803 4.738 4.243 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -2.621 2.932 3.296 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -2.337 2.132 2.187 0.00 0.00 +0.016 A ENDBRANCH 12 16 BRANCH 1 24 ATOM 23 C LIG 1 -3.195 -2.349 -0.891 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -2.267 -1.742 -0.080 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -2.385 -1.748 0.928 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -2.997 -2.539 -2.091 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -4.483 -2.789 -0.166 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -4.249 -4.157 0.468 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -6.086 -1.548 -1.496 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -5.617 -2.878 -1.111 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -5.269 -3.343 -1.955 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 4 32 ATOM 32 C LIG 1 2.325 -0.869 0.826 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 3.514 -0.919 -0.133 0.00 0.00 +0.020 A ATOM 34 C LIG 1 4.842 -0.614 0.328 0.00 0.00 -0.010 A ATOM 35 C LIG 1 5.910 -0.640 -0.606 0.00 0.00 -0.016 A ATOM 36 C LIG 1 7.221 -0.322 -0.211 0.00 0.00 +0.023 A ATOM 37 C LIG 1 7.503 0.011 1.108 0.00 0.00 +0.018 A ATOM 38 C LIG 1 6.490 0.026 2.052 0.00 0.00 +0.016 A ATOM 39 BR LIG 1 9.273 0.434 1.618 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 5.668 -0.993 -1.935 0.00 0.00 +0.012 A ATOM 41 C LIG 1 4.392 -1.349 -2.362 0.00 0.00 +0.046 A ATOM 42 C LIG 1 5.181 -0.284 1.667 0.00 0.00 +0.010 A ATOM 43 C LIG 1 3.318 -1.335 -1.474 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 2.048 -1.722 -1.822 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 1.845 -2.235 -3.135 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 7