REMARK Name = BDB037455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.899 1.861 0.175 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.933 0.976 -0.196 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -1.758 -0.363 -0.535 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -3.068 -0.862 -0.710 0.00 0.00 +0.166 A ATOM 5 N LIG 1 -3.981 0.053 -0.399 0.00 0.00 -0.148 NA ATOM 6 C LIG 1 -0.380 -0.937 -0.671 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.595 0.219 -1.021 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.301 1.216 -0.276 0.00 0.00 -0.216 N ATOM 9 C LIG 1 0.428 1.458 -0.101 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.403 2.119 0.267 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.096 -1.728 0.602 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.506 -2.999 0.479 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.815 -3.768 1.602 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.540 -3.269 2.867 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.827 -4.008 3.946 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.034 -2.016 3.027 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.343 -1.245 1.902 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.024 2.430 -0.420 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -3.440 3.548 -1.024 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.177 4.725 -1.178 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.502 4.782 -0.750 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.101 3.659 -0.183 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.370 2.480 -0.028 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.990 -0.150 -1.298 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.394 0.246 -2.136 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.881 -0.522 -0.314 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.603 -0.630 0.871 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.285 -0.744 -0.759 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.320 -0.503 0.154 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.660 -0.706 -0.212 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.946 -1.149 -1.514 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.916 -1.406 -2.421 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.586 -1.208 -2.045 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.772 -0.415 0.765 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.437 -0.683 2.057 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.901 -1.138 0.518 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.153 0.891 0.738 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.549 4.308 0.716 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.076 2.945 1.154 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 N LIG 1 -3.607 -2.049 -1.162 0.00 0.00 -0.201 N ATOM 41 H LIG 1 -4.628 -2.024 -1.185 0.00 0.00 +0.175 HD BRANCH 40 42 ATOM 42 S LIG 1 -3.030 -3.596 -1.032 0.00 0.00 +0.058 S ATOM 43 O LIG 1 -4.035 -4.442 -1.646 0.00 0.00 -0.154 OA ATOM 44 O LIG 1 -1.676 -3.637 -1.541 0.00 0.00 -0.154 OA BRANCH 42 45 ATOM 45 C LIG 1 -3.031 -3.919 0.739 0.00 0.00 +0.296 C ATOM 46 CL LIG 1 -4.660 -3.673 1.400 0.00 0.00 -0.099 Cl ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 9