REMARK Name = BDB029002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.728 -4.122 -2.769 0.00 0.00 +0.086 C ATOM 2 C LIG 1 2.223 -3.074 -1.798 0.00 0.00 +0.111 A ATOM 3 N LIG 1 3.388 -2.373 -2.127 0.00 0.00 -0.299 N ATOM 4 C LIG 1 4.118 -2.636 -3.357 0.00 0.00 +0.153 C ATOM 5 C LIG 1 3.895 -1.345 -1.308 0.00 0.00 +0.264 A ATOM 6 O LIG 1 4.894 -0.682 -1.576 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 3.127 -1.142 -0.100 0.00 0.00 +0.091 A ATOM 8 C LIG 1 3.231 -0.251 1.002 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.198 -0.576 1.869 0.00 0.00 +0.097 A ATOM 10 N LIG 1 1.484 -1.611 1.319 0.00 0.00 -0.322 N ATOM 11 C LIG 1 2.033 -1.945 0.112 0.00 0.00 +0.149 A ATOM 12 N LIG 1 1.529 -2.894 -0.706 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 4.154 0.840 1.249 0.00 0.00 +0.031 A ATOM 14 C LIG 1 4.876 0.953 2.426 0.00 0.00 +0.178 A ATOM 15 O LIG 1 4.858 0.098 3.488 0.00 0.00 -0.452 OA ATOM 16 C LIG 1 5.821 0.712 4.366 0.00 0.00 +0.467 C ATOM 17 O LIG 1 6.369 1.942 3.845 0.00 0.00 -0.449 OA ATOM 18 C LIG 1 5.739 2.006 2.635 0.00 0.00 +0.209 A ATOM 19 C LIG 1 5.930 3.007 1.698 0.00 0.00 +0.175 A ATOM 20 C LIG 1 5.221 2.933 0.494 0.00 0.00 +0.082 A ATOM 21 C LIG 1 4.337 1.845 0.281 0.00 0.00 +0.029 A BRANCH 20 22 ATOM 22 C LIG 1 5.324 3.946 -0.597 0.00 0.00 +0.245 C ATOM 23 O LIG 1 4.540 3.958 -1.540 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 6.324 4.874 -0.512 0.00 0.00 -0.325 N ATOM 25 H LIG 1 6.343 5.616 -1.196 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 6.880 4.953 0.331 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 6.793 4.027 1.994 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 7.137 3.840 2.891 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 8 13 BRANCH 10 29 ATOM 29 C LIG 1 0.333 -2.261 1.921 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 -0.983 -1.618 1.522 0.00 0.00 +0.237 C ATOM 31 N LIG 1 -1.193 -1.538 0.155 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.433 -1.872 -0.445 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -1.777 -1.256 2.392 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -2.287 -0.940 -0.528 0.00 0.00 +0.060 A ATOM 35 C LIG 1 -2.233 -0.828 -1.916 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 -0.891 -1.408 -2.831 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 -3.296 -0.215 -2.553 0.00 0.00 +0.235 A ATOM 38 F LIG 1 -3.268 -0.066 -3.889 0.00 0.00 -0.182 F ATOM 39 N LIG 1 -4.389 0.261 -1.921 0.00 0.00 -0.203 NA ATOM 40 C LIG 1 -4.480 0.134 -0.582 0.00 0.00 +0.126 A ATOM 41 C LIG 1 -3.422 -0.448 0.127 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 -5.621 0.635 0.049 0.00 0.00 -0.310 N ATOM 43 C LIG 1 -6.771 0.963 -0.844 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -7.459 -0.305 -1.375 0.00 0.00 +0.029 C ATOM 45 C LIG 1 -7.794 1.860 -0.089 0.00 0.00 +0.103 C ATOM 46 N LIG 1 -8.270 1.275 1.174 0.00 0.00 -0.313 NA ATOM 47 H LIG 1 -8.886 1.943 1.635 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 -7.103 1.022 2.035 0.00 0.00 +0.100 C ATOM 49 C LIG 1 -6.001 0.145 1.387 0.00 0.00 +0.122 C ENDBRANCH 40 42 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7