REMARK Name = BDB007329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.149 0.309 -0.383 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -3.195 -0.388 0.547 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.968 -1.446 -0.234 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -5.324 -1.117 -0.241 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -6.282 -1.887 -0.869 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.843 -3.043 -1.517 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.483 -3.388 -1.520 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.067 -4.502 -2.143 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.989 -4.046 -2.317 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -5.533 0.048 0.471 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -6.426 0.477 0.653 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.531 -2.590 -0.882 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -4.353 0.540 1.013 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -4.287 1.523 1.731 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.386 -0.872 1.784 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -0.935 -0.840 1.277 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.905 0.353 0.397 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.094 0.324 -0.215 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -2.883 -2.159 2.436 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -4.052 -2.108 3.222 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -4.563 -3.262 3.819 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -6.003 -3.172 4.758 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.920 -4.484 3.657 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.754 -4.550 2.897 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.239 -3.398 2.294 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 0.112 -0.687 2.396 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.400 -0.573 1.908 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.496 -0.235 0.954 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -0.147 -0.720 3.594 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.504 -0.223 2.772 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 3.837 -0.365 2.042 0.00 0.00 +0.051 C BRANCH 31 32 ATOM 32 C LIG 1 3.980 0.607 0.859 0.00 0.00 +0.130 C BRANCH 32 33 ATOM 33 O LIG 1 2.941 0.371 -0.110 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 3.343 0.681 -0.953 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.350 0.430 0.159 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 N LIG 1 5.374 1.180 -1.125 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 6.519 0.735 -1.958 0.00 0.00 +0.115 C ATOM 38 C LIG 1 7.737 1.527 -1.479 0.00 0.00 +0.130 C ATOM 39 C LIG 1 7.161 2.762 -0.797 0.00 0.00 +0.048 C ATOM 40 C LIG 1 5.649 2.614 -0.920 0.00 0.00 +0.087 C BRANCH 38 41 ATOM 41 O LIG 1 8.492 0.761 -0.544 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 9.243 1.313 -0.259 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 43 ATOM 43 C LIG 1 -2.559 1.690 -0.935 0.00 0.00 +0.026 C BRANCH 43 45 ATOM 44 C LIG 1 -1.315 1.445 -3.164 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -1.648 2.384 -1.994 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -2.431 3.594 -2.551 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -0.344 2.918 -1.380 0.00 0.00 +0.010 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 11