REMARK Name = BDB049321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.416 0.647 -1.369 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.877 -0.233 -0.197 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.281 0.320 0.147 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.776 -0.148 1.506 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.016 -0.773 1.364 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.715 -1.323 2.419 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.114 -1.263 3.675 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.847 -0.684 3.842 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.926 -1.935 5.036 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.380 -0.813 0.032 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.195 -1.276 -0.344 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.165 -0.134 2.751 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.389 -0.283 -0.782 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.418 -0.323 -2.002 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.118 1.865 -0.127 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.397 2.632 -0.552 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -4.312 2.996 0.612 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.576 3.871 1.614 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.318 3.186 2.127 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.410 2.683 0.999 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.224 1.887 -1.321 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.593 2.696 -1.306 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.731 -1.737 -0.392 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.206 -2.518 0.651 0.00 0.00 +0.145 A ATOM 25 F LIG 1 0.174 -1.917 1.790 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.050 -3.900 0.521 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.604 -4.833 1.811 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.416 -4.532 -0.663 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.936 -3.777 -1.713 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.091 -2.393 -1.580 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 1.907 -0.092 -1.535 0.00 0.00 -0.284 N ATOM 32 H LIG 1 1.448 -0.943 -1.840 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.089 0.987 -1.242 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.457 2.108 -0.897 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 6.097 -0.443 -1.372 0.00 0.00 +0.088 A ATOM 36 C LIG 1 5.517 0.789 -1.070 0.00 0.00 +0.029 A ATOM 37 C LIG 1 4.126 0.930 -1.114 0.00 0.00 +0.025 A ATOM 38 C LIG 1 3.313 -0.150 -1.471 0.00 0.00 +0.034 A ATOM 39 C LIG 1 3.914 -1.377 -1.791 0.00 0.00 +0.025 A ATOM 40 C LIG 1 5.303 -1.527 -1.746 0.00 0.00 +0.029 A BRANCH 35 42 ATOM 41 C LIG 1 8.195 -0.920 0.394 0.00 0.00 +0.200 C ATOM 42 S LIG 1 7.864 -0.615 -1.322 0.00 0.00 -0.006 S ATOM 43 O LIG 1 8.209 -1.813 -2.064 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 8.437 0.670 -1.675 0.00 0.00 -0.170 OA ENDBRANCH 35 42 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 4