REMARK Name = BDB018066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.369 -0.117 -0.641 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.748 -1.177 -1.322 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.164 -2.307 -1.531 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.365 -0.737 -1.744 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.718 -1.097 -0.722 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.706 0.101 -0.821 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.453 0.343 0.473 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.824 0.170 0.257 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.762 0.302 1.260 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.288 0.614 2.533 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -2.914 0.781 2.779 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.405 0.799 3.830 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.072 -0.138 -1.071 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.979 -0.291 -1.485 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -1.983 0.642 1.744 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.917 1.219 -1.389 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.895 -0.190 -1.811 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.833 -0.418 -3.010 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.444 0.779 -1.659 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.501 1.037 -0.585 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.310 -2.492 -0.812 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.704 -3.145 0.368 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.532 -2.522 1.545 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.269 -4.421 0.343 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.752 -5.195 1.803 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.452 -5.075 -0.872 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.071 -4.445 -2.056 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.507 -3.165 -2.027 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.153 -0.190 1.319 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.318 0.923 1.429 0.00 0.00 +0.015 A ATOM 31 C LIG 1 4.074 0.937 0.780 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.633 -0.155 0.012 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.480 -1.267 -0.074 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.723 -1.289 0.575 0.00 0.00 +0.015 A BRANCH 29 38 ATOM 35 N LIG 1 8.092 0.926 2.295 0.00 0.00 -0.325 N ATOM 36 H LIG 1 7.833 1.791 1.844 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 9.047 0.845 2.623 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 7.478 -0.258 1.990 0.00 0.00 +0.242 C ATOM 39 O LIG 1 8.024 -1.326 2.233 0.00 0.00 -0.270 OA ENDBRANCH 29 38 ENDBRANCH 1 32 BRANCH 16 40 ATOM 40 C LIG 1 -1.099 2.591 -0.971 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.410 3.137 -1.451 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.739 4.589 -1.193 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.512 3.514 -0.490 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 5