REMARK Name = BDB018074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.618 -1.036 0.162 0.00 0.00 +0.069 C ATOM 2 C LIG 1 -1.417 0.281 0.064 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.067 0.481 -1.285 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.561 1.643 -1.876 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.958 2.077 -3.122 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.905 1.300 -3.791 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.428 0.129 -3.216 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.446 1.788 -5.352 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.648 2.257 -1.031 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -0.156 3.118 -1.219 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.009 -0.289 -1.949 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.495 1.548 0.157 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.225 1.882 1.086 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -2.365 0.161 1.209 0.00 0.00 -0.281 NA ATOM 15 C LIG 1 -1.593 -0.448 2.325 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -2.493 -1.343 3.185 0.00 0.00 +0.038 C ATOM 17 C LIG 1 -2.693 -2.692 2.521 0.00 0.00 +0.106 C ATOM 18 N LIG 1 -1.416 -3.337 2.363 0.00 0.00 -0.315 N ATOM 19 H LIG 1 -1.309 -4.329 2.546 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -0.276 -2.666 2.034 0.00 0.00 +0.218 C ATOM 21 O LIG 1 0.798 -3.259 1.977 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -0.407 -1.197 1.676 0.00 0.00 +0.102 C ENDROOT BRANCH 1 25 ATOM 23 C LIG 1 2.996 -0.727 -1.200 0.00 0.00 -0.016 A ATOM 24 C LIG 1 1.868 -0.614 -0.361 0.00 0.00 +0.015 A ATOM 25 C LIG 1 0.619 -1.151 -0.717 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.522 -1.810 -1.951 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -0.656 -2.337 -2.321 0.00 0.00 -0.204 F ATOM 28 C LIG 1 1.622 -1.929 -2.799 0.00 0.00 +0.077 A ATOM 29 CL LIG 1 1.476 -2.735 -4.314 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 2.852 -1.391 -2.427 0.00 0.00 +0.031 A BRANCH 23 34 ATOM 31 C LIG 1 6.786 0.916 -0.006 0.00 0.00 +0.059 A ATOM 32 C LIG 1 6.104 0.033 0.836 0.00 0.00 +0.015 A ATOM 33 C LIG 1 4.871 -0.500 0.443 0.00 0.00 +0.009 A ATOM 34 C LIG 1 4.295 -0.163 -0.794 0.00 0.00 -0.018 A ATOM 35 C LIG 1 4.993 0.724 -1.629 0.00 0.00 +0.009 A ATOM 36 C LIG 1 6.226 1.260 -1.241 0.00 0.00 +0.015 A BRANCH 31 38 ATOM 37 O LIG 1 8.742 2.284 -0.316 0.00 0.00 -0.245 OA ATOM 38 C LIG 1 8.094 1.508 0.363 0.00 0.00 +0.337 C BRANCH 38 39 ATOM 39 O LIG 1 8.531 1.102 1.568 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.388 1.564 1.675 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 23 34 ENDBRANCH 1 25 BRANCH 14 41 ATOM 41 C LIG 1 -3.050 1.391 1.630 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -4.210 1.708 0.734 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -5.384 0.766 0.619 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -5.551 2.082 1.322 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 6