REMARK Name = BDB010194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.774 -1.615 -0.279 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.391 -1.643 -0.424 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.766 -2.784 -0.899 0.00 0.00 +0.185 A ATOM 4 N LIG 1 0.587 -2.631 -0.957 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 0.825 -1.422 -0.508 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -1.410 -3.907 -1.247 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.733 -3.817 -1.060 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.349 -0.777 -0.169 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -3.427 -2.748 -0.602 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.039 -0.838 -0.306 0.00 0.00 -0.295 N ATOM 11 C LIG 1 3.167 -1.756 -0.035 0.00 0.00 +0.080 C ATOM 12 C LIG 1 4.192 -0.937 0.770 0.00 0.00 +0.067 C ATOM 13 C LIG 1 4.692 0.291 -0.016 0.00 0.00 +0.177 C ATOM 14 C LIG 1 3.527 1.006 -0.731 0.00 0.00 +0.067 C ATOM 15 C LIG 1 3.699 -2.132 -1.428 0.00 0.00 +0.024 C ATOM 16 C LIG 1 3.275 -0.970 -2.332 0.00 0.00 +0.024 C ATOM 17 C LIG 1 2.557 0.014 -1.394 0.00 0.00 +0.080 C BRANCH 13 18 ATOM 18 O LIG 1 5.296 1.246 0.865 0.00 0.00 -0.489 OA BRANCH 18 19 ATOM 19 C LIG 1 6.602 1.099 1.233 0.00 0.00 +0.124 A ATOM 20 C LIG 1 7.076 2.108 2.077 0.00 0.00 +0.085 A ATOM 21 C LIG 1 8.391 2.084 2.532 0.00 0.00 +0.145 A ATOM 22 F LIG 1 8.812 3.070 3.339 0.00 0.00 -0.204 F ATOM 23 C LIG 1 9.251 1.059 2.154 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 10.879 1.021 2.710 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 8.788 0.047 1.314 0.00 0.00 +0.026 A ATOM 26 C LIG 1 7.464 0.068 0.854 0.00 0.00 +0.047 A ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 5 10 BRANCH 1 27 ATOM 27 N LIG 1 -3.464 -0.494 0.175 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -3.094 0.345 -0.257 0.00 0.00 +0.148 HD BRANCH 27 30 ATOM 29 C LIG 1 -5.447 0.897 0.024 0.00 0.00 +0.028 C ATOM 30 C LIG 1 -4.934 -0.542 0.151 0.00 0.00 +0.072 C BRANCH 30 31 ATOM 31 C LIG 1 -5.465 -1.252 1.411 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -6.992 -1.265 1.688 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -6.771 -0.206 2.781 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -5.282 -0.591 2.804 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 7 35 ATOM 35 C LIG 1 -3.528 -5.048 -1.412 0.00 0.00 +0.375 C ATOM 36 O LIG 1 -3.095 -6.106 -1.838 0.00 0.00 -0.242 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.861 -4.903 -1.215 0.00 0.00 -0.475 OA ATOM 38 H LIG 1 -5.229 -5.771 -1.478 0.00 0.00 +0.296 HD ENDBRANCH 35 37 ENDBRANCH 7 35 BRANCH 8 39 ATOM 39 C LIG 1 -0.437 0.510 0.505 0.00 0.00 +0.160 C BRANCH 39 40 ATOM 40 C LIG 1 -0.998 1.633 -0.345 0.00 0.00 -0.028 A ATOM 41 C LIG 1 -1.530 2.755 0.311 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -2.065 3.824 -0.411 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -2.068 3.806 -1.812 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -1.533 2.691 -2.471 0.00 0.00 +0.013 A ATOM 45 C LIG 1 -0.997 1.622 -1.747 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 C LIG 1 -2.670 4.948 -2.595 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -3.997 4.763 -2.836 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.087 5.125 -3.814 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -2.567 6.146 -1.956 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 11