REMARK Name = BDB031467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.830 0.334 -0.048 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.969 0.894 -1.004 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.649 0.463 -1.037 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.560 0.972 -1.864 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.590 0.341 -1.439 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.337 -0.757 -0.489 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.680 1.827 -2.720 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.124 -0.495 -0.177 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.954 -1.025 0.786 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.504 -1.915 1.678 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.293 -0.626 0.848 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.489 -2.148 -1.169 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.868 -2.289 -2.521 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.984 -3.548 -3.126 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.710 -4.697 -2.394 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.851 -6.242 -3.135 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.315 -4.597 -1.067 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.200 -3.337 -0.467 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.877 1.478 -1.126 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.294 0.745 0.089 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.491 1.603 1.345 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 6.076 -0.445 0.255 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.850 -1.038 -0.483 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.079 -0.475 0.694 0.00 0.00 -0.342 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.231 -1.250 1.017 0.00 0.00 +0.150 C ATOM 26 C LIG 1 -3.326 -0.355 1.637 0.00 0.00 +0.143 C ATOM 27 C LIG 1 -4.079 -1.284 2.573 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -2.958 -2.077 3.226 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -1.926 -2.282 2.119 0.00 0.00 +0.034 C BRANCH 26 30 ATOM 30 O LIG 1 -2.750 0.708 2.394 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -2.157 1.156 1.752 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.909 0.812 -1.820 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -2.224 2.194 -1.278 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -2.604 2.292 0.021 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -2.878 3.530 0.507 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -2.785 4.693 -0.241 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -2.384 4.581 -1.570 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -2.098 3.319 -2.094 0.00 0.00 +0.026 A BRANCH 36 39 ATOM 39 C LIG 1 -3.091 5.961 0.341 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -3.341 6.990 0.814 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9