REMARK Name = BDB031450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.937 -0.859 -0.080 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.302 0.101 -0.883 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.922 0.036 -1.026 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.048 0.962 -1.737 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.248 0.534 -1.530 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.331 -0.730 -0.781 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.434 1.926 -2.370 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.127 -0.926 -0.417 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.736 -1.851 0.401 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.022 -2.773 1.057 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.125 -1.825 0.567 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.811 -1.903 -1.677 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.041 -3.184 -1.135 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.454 -4.255 -1.935 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.634 -4.070 -3.300 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.142 -5.384 -4.286 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.397 -2.825 -3.872 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.984 -1.755 -3.069 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 6.265 -0.110 -0.897 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.445 -0.866 0.157 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.767 -0.314 1.549 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.900 -2.225 0.117 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.570 -2.613 -0.712 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.021 -0.508 0.444 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.389 -0.876 0.532 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -3.071 -0.085 1.638 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -4.573 -0.291 1.780 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -4.049 1.009 1.246 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -2.216 0.102 2.877 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -2.932 0.748 3.927 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -3.530 0.083 4.305 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.367 1.419 -1.789 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -1.547 2.540 -0.776 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -0.831 2.513 0.377 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -1.032 3.508 1.274 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -1.921 4.550 1.079 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -2.648 4.573 -0.109 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -2.462 3.557 -1.048 0.00 0.00 +0.026 A BRANCH 36 39 ATOM 39 C LIG 1 -2.080 5.567 2.068 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -2.214 6.403 2.862 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11