REMARK Name = BDB042426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.640 -0.975 -0.314 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.995 0.211 -0.748 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.599 0.243 -0.878 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.193 -0.874 -0.561 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.470 -2.028 -0.116 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.230 -3.129 0.202 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.858 -2.087 0.007 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -6.633 -3.070 2.366 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -6.392 -2.310 1.143 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.957 -0.925 1.429 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -4.448 -0.663 1.225 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -4.050 -0.956 -0.177 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -4.771 -2.102 -0.787 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -5.428 -3.016 0.271 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 1.661 -0.823 -0.701 0.00 0.00 -0.015 A ATOM 16 C LIG 1 2.507 -1.244 0.341 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.898 -1.190 0.210 0.00 0.00 +0.013 A ATOM 18 C LIG 1 4.465 -0.695 -0.966 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.648 -0.297 -2.025 0.00 0.00 +0.013 A ATOM 20 C LIG 1 2.258 -0.354 -1.887 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 5.935 -0.652 -1.137 0.00 0.00 +0.247 C ATOM 22 N LIG 1 6.707 -0.015 -0.164 0.00 0.00 -0.293 N ATOM 23 C LIG 1 8.154 0.011 -0.389 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.920 0.300 0.903 0.00 0.00 +0.179 C ATOM 25 O LIG 1 8.446 1.500 1.533 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 7.054 1.376 1.859 0.00 0.00 +0.179 C ATOM 27 C LIG 1 6.210 1.136 0.604 0.00 0.00 +0.136 C ATOM 28 O LIG 1 6.412 -1.202 -2.127 0.00 0.00 -0.270 OA ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 29 ATOM 29 N LIG 1 -2.817 1.305 -1.126 0.00 0.00 -0.296 N ATOM 30 H LIG 1 -3.781 1.058 -0.884 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.604 2.684 -0.863 0.00 0.00 +0.148 A ATOM 32 C LIG 1 -3.568 3.577 -1.343 0.00 0.00 +0.102 A ATOM 33 C LIG 1 -3.347 4.893 -0.958 0.00 0.00 +0.155 A ATOM 34 CL LIG 1 -4.468 6.140 -1.366 0.00 0.00 -0.060 Cl ATOM 35 N LIG 1 -2.275 5.347 -0.287 0.00 0.00 -0.222 NA ATOM 36 C LIG 1 -1.394 4.405 0.051 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -1.502 3.095 -0.201 0.00 0.00 -0.219 NA BRANCH 32 38 ATOM 38 N LIG 1 -4.762 3.121 -1.956 0.00 0.00 -0.353 N ATOM 39 H LIG 1 -5.225 3.852 -2.494 0.00 0.00 +0.143 HD ATOM 40 H LIG 1 -4.597 2.281 -2.511 0.00 0.00 +0.143 HD ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 2 29 TORSDOF 6