REMARK Name = BDB055993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.032 -0.851 0.935 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.073 -1.919 1.960 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.727 -2.543 1.803 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.900 -2.485 1.774 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.888 0.340 1.315 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 0.599 0.715 2.662 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.440 -0.136 3.127 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.378 -0.015 1.187 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.338 1.197 1.299 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.703 0.760 0.734 0.00 0.00 +0.221 C ATOM 11 N LIG 1 4.730 0.798 -0.651 0.00 0.00 -0.283 N ATOM 12 H LIG 1 3.903 1.139 -1.130 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 5.621 0.375 1.448 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 5.796 0.440 -1.506 0.00 0.00 +0.069 A ATOM 15 C LIG 1 5.575 0.572 -2.886 0.00 0.00 +0.147 A ATOM 16 F LIG 1 4.385 1.020 -3.320 0.00 0.00 -0.203 F ATOM 17 C LIG 1 6.551 0.250 -3.820 0.00 0.00 +0.078 A ATOM 18 C LIG 1 7.775 -0.216 -3.366 0.00 0.00 +0.126 A ATOM 19 F LIG 1 8.729 -0.532 -4.250 0.00 0.00 -0.205 F ATOM 20 C LIG 1 8.027 -0.359 -2.005 0.00 0.00 +0.040 A ATOM 21 C LIG 1 7.036 -0.032 -1.071 0.00 0.00 +0.029 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 22 C LIG 1 3.758 0.907 3.857 0.00 0.00 +0.008 C ATOM 23 C LIG 1 3.430 1.858 2.702 0.00 0.00 -0.005 C ATOM 24 C LIG 1 4.403 3.045 2.706 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.517 -0.394 0.816 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 N LIG 1 -2.410 -1.557 0.558 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 -2.907 -1.688 -0.841 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -1.757 -1.633 -1.872 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -3.575 -3.075 -1.027 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -3.935 -0.573 -1.175 0.00 0.00 +0.135 C ATOM 31 N LIG 1 -4.987 -0.415 -0.172 0.00 0.00 -0.267 N ATOM 32 C LIG 1 -4.635 -0.509 1.184 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -5.189 0.122 2.086 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 -3.547 -1.537 1.515 0.00 0.00 +0.181 C BRANCH 31 35 ATOM 35 C LIG 1 -6.191 0.276 -0.533 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -7.442 -0.070 0.024 0.00 0.00 +0.062 A ATOM 37 CL LIG 1 -7.667 -1.468 1.027 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -8.599 0.637 -0.329 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -8.534 1.679 -1.251 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -7.315 2.007 -1.837 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -6.156 1.306 -1.488 0.00 0.00 +0.025 A ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11