REMARK Name = BDB012009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.802 1.234 0.629 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.502 1.458 1.368 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.110 2.526 1.226 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.982 0.434 2.178 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.188 -0.643 2.726 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.842 -1.373 2.062 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.418 -2.465 2.760 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.089 -2.790 4.075 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.155 -2.030 4.744 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.288 -1.157 0.698 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.555 -1.610 0.259 0.00 0.00 +0.226 C ATOM 12 O LIG 1 -3.506 -1.810 1.019 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 0.469 -0.979 4.077 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.637 -0.110 -0.078 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -2.138 2.497 -1.065 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.008 2.343 -0.299 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.308 3.087 -0.341 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -3.035 1.659 -1.085 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -2.184 3.837 -1.841 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -3.127 3.719 -3.036 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -0.693 5.612 -2.618 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -0.804 4.212 -2.233 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -0.503 3.620 -3.009 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 2.424 0.504 2.516 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 3.323 0.112 1.338 0.00 0.00 +0.020 A ATOM 26 C LIG 1 4.098 1.072 0.608 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.885 0.622 -0.486 0.00 0.00 -0.016 A ATOM 28 C LIG 1 5.660 1.523 -1.235 0.00 0.00 +0.023 A ATOM 29 C LIG 1 5.677 2.877 -0.921 0.00 0.00 +0.018 A ATOM 30 C LIG 1 4.926 3.351 0.141 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 6.724 4.072 -1.944 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 4.902 -0.733 -0.829 0.00 0.00 +0.012 A ATOM 33 C LIG 1 4.164 -1.665 -0.106 0.00 0.00 +0.046 A ATOM 34 C LIG 1 4.152 2.460 0.893 0.00 0.00 +0.010 A ATOM 35 C LIG 1 3.377 -1.255 0.968 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 2.674 -2.133 1.752 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 2.293 -3.369 1.154 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 -2.694 -1.843 -1.242 0.00 0.00 +0.151 C BRANCH 38 39 ATOM 39 C LIG 1 -3.508 -3.069 -1.572 0.00 0.00 +0.050 A ATOM 40 N LIG 1 -2.829 -4.153 -2.031 0.00 0.00 -0.259 NA ATOM 41 C LIG 1 -3.552 -5.253 -2.337 0.00 0.00 +0.111 A ATOM 42 C LIG 1 -4.929 -5.332 -2.214 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -5.609 -4.215 -1.748 0.00 0.00 +0.003 A ATOM 44 C LIG 1 -4.894 -3.066 -1.423 0.00 0.00 +0.024 A ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8