REMARK Name = BDB052800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.222 -0.062 1.783 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.068 0.086 2.807 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -0.388 1.247 3.762 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.666 0.965 4.556 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -2.619 0.105 3.860 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -3.558 0.245 4.232 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.597 0.250 2.410 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.263 0.249 2.091 0.00 0.00 -0.025 A ATOM 9 C LIG 1 1.675 1.447 1.512 0.00 0.00 +0.118 A ATOM 10 N LIG 1 2.830 1.610 0.828 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 3.626 0.527 0.717 0.00 0.00 +0.215 A ATOM 12 C LIG 1 3.313 -0.712 1.246 0.00 0.00 +0.067 A ATOM 13 C LIG 1 2.114 -0.851 1.939 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 4.816 0.618 0.026 0.00 0.00 -0.468 OA BRANCH 14 15 ATOM 15 C LIG 1 5.091 1.945 -0.423 0.00 0.00 +0.307 C BRANCH 15 16 ATOM 16 C LIG 1 6.382 1.897 -1.151 0.00 0.00 +0.175 A ATOM 17 O LIG 1 7.062 3.071 -1.240 0.00 0.00 -0.356 OA ATOM 18 N LIG 1 8.231 2.877 -1.951 0.00 0.00 -0.078 NA ATOM 19 C LIG 1 8.250 1.580 -2.291 0.00 0.00 +0.118 A ATOM 20 C LIG 1 7.092 0.921 -1.807 0.00 0.00 +0.079 A BRANCH 19 21 ATOM 21 C LIG 1 9.348 1.016 -3.056 0.00 0.00 +0.060 A ATOM 22 C LIG 1 10.200 0.030 -2.537 0.00 0.00 +0.088 A ATOM 23 CL LIG 1 10.021 -0.597 -0.932 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 11.244 -0.468 -3.326 0.00 0.00 +0.142 A ATOM 25 F LIG 1 12.069 -1.412 -2.849 0.00 0.00 -0.204 F ATOM 26 C LIG 1 11.456 -0.004 -4.622 0.00 0.00 +0.042 A ATOM 27 C LIG 1 10.614 0.973 -5.144 0.00 0.00 +0.042 A ATOM 28 C LIG 1 9.572 1.472 -4.363 0.00 0.00 +0.134 A ATOM 29 F LIG 1 8.765 2.393 -4.911 0.00 0.00 -0.205 F ENDBRANCH 19 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 31 ATOM 30 N LIG 1 -1.714 -1.593 -0.163 0.00 0.00 -0.294 N ATOM 31 C LIG 1 -1.248 -1.469 1.159 0.00 0.00 +0.221 C ATOM 32 O LIG 1 -0.926 -2.440 1.847 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 -1.990 -2.891 -0.778 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -2.398 -4.128 -0.028 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -1.044 -4.055 -0.683 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 -1.660 -0.469 -1.118 0.00 0.00 +0.144 C BRANCH 36 43 ATOM 37 C LIG 1 -5.301 0.709 -0.862 0.00 0.00 +0.063 A ATOM 38 N LIG 1 -5.183 2.080 -1.066 0.00 0.00 -0.142 N ATOM 39 O LIG 1 -6.191 2.853 -1.032 0.00 0.00 -0.164 OA ATOM 40 C LIG 1 -3.930 2.610 -1.304 0.00 0.00 +0.153 A ATOM 41 C LIG 1 -2.790 1.810 -1.325 0.00 0.00 +0.065 A ATOM 42 CL LIG 1 -1.286 2.595 -1.645 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -2.879 0.433 -1.085 0.00 0.00 -0.009 A ATOM 44 C LIG 1 -4.156 -0.107 -0.875 0.00 0.00 +0.031 A BRANCH 37 45 ATOM 45 C LIG 1 -6.668 0.140 -0.596 0.00 0.00 +0.059 C BRANCH 45 46 ATOM 46 C LIG 1 -7.041 0.254 0.884 0.00 0.00 +0.034 C BRANCH 46 47 ATOM 47 C LIG 1 -8.438 -0.290 1.157 0.00 0.00 +0.160 C BRANCH 47 49 ATOM 48 C LIG 1 -9.745 -2.248 1.087 0.00 0.00 +0.193 C ATOM 49 O LIG 1 -8.462 -1.682 0.848 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 36 43 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 13