REMARK Name = BDB003215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.690 0.868 -0.477 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.687 -0.357 0.468 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -0.816 -0.581 0.814 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -1.349 -2.002 0.834 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.669 -2.363 2.145 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -2.172 -3.602 2.487 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.372 -4.515 1.451 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -2.083 -4.161 0.123 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -2.295 -5.034 -0.873 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -2.997 -6.078 1.819 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -1.448 -1.297 2.996 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -1.643 -1.277 3.987 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -1.579 -2.899 -0.198 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.001 -0.179 2.308 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -0.776 0.906 2.818 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.577 0.358 -0.145 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -0.658 1.478 -0.389 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.651 2.114 0.422 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 1.464 -1.565 -0.038 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.437 -1.987 -1.376 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.158 -3.115 -1.778 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.101 -3.618 -3.422 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.916 -3.837 -0.861 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.951 -3.432 0.471 0.00 0.00 +0.002 A ATOM 25 C LIG 1 2.229 -2.309 0.879 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 27 ATOM 26 O LIG 1 1.518 2.884 0.622 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 1.766 1.881 -0.044 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.042 1.536 -0.431 0.00 0.00 -0.314 N ATOM 29 H LIG 1 3.215 0.617 -0.841 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.198 2.260 0.043 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.498 1.739 -0.571 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.763 0.246 -0.346 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 4.745 -0.525 -1.003 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 4.831 -1.434 -0.647 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.817 -0.165 1.129 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.130 -1.560 1.207 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 7.072 -1.658 0.981 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 16 38 ATOM 38 C LIG 1 -2.972 0.808 0.338 0.00 0.00 +0.023 C BRANCH 38 39 ATOM 39 C LIG 1 -3.867 1.443 -0.754 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -3.308 2.781 -1.278 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -4.403 3.675 -1.848 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -5.430 4.055 -0.782 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -5.607 2.984 0.295 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.320 1.589 -0.245 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 10