REMARK Name = BDB031443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.026 -0.034 -0.025 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.235 0.639 -0.967 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.882 0.330 -1.036 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.861 0.948 -1.875 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.346 0.381 -1.522 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.212 -0.726 -0.563 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.079 1.808 -2.708 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.261 -0.611 -0.225 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.023 -1.252 0.726 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.480 -2.137 1.570 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.391 -0.974 0.826 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.487 -2.103 -1.225 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.474 -3.289 -0.465 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.704 -4.540 -1.050 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.937 -4.632 -2.416 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.220 -6.166 -3.138 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.934 -3.485 -3.201 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.704 -2.236 -2.613 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 6.191 0.908 -1.063 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.518 0.243 0.145 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.761 1.092 1.397 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 6.190 -1.008 0.337 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.909 -1.597 -0.385 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.921 -0.415 0.636 0.00 0.00 -0.344 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.253 -0.877 0.806 0.00 0.00 +0.124 C ATOM 26 C LIG 1 -3.146 0.265 1.299 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -4.158 -0.417 2.200 0.00 0.00 +0.117 C ATOM 28 C LIG 1 -3.292 -1.388 2.978 0.00 0.00 +0.034 C ATOM 29 C LIG 1 -2.314 -1.923 1.937 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 30 O LIG 1 -4.801 0.518 3.042 0.00 0.00 -0.392 OA ATOM 31 H LIG 1 -5.308 0.020 3.706 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.598 0.979 -1.941 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -1.930 2.296 -1.257 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -1.244 2.650 -0.140 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -1.573 3.816 0.466 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -2.572 4.660 0.014 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -3.276 4.287 -1.129 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -2.954 3.091 -1.772 0.00 0.00 +0.026 A BRANCH 36 39 ATOM 39 C LIG 1 -2.864 5.876 0.704 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -3.105 6.866 1.259 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9