REMARK Name = BDB017991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.148 -0.774 0.410 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.200 0.258 0.300 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.416 1.367 -0.185 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.146 -0.014 0.980 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.270 0.882 0.425 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.531 0.012 0.580 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.767 0.519 -0.145 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.840 0.612 0.745 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -6.094 1.051 0.371 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.263 1.434 -0.959 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -5.194 1.386 -1.868 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.801 1.996 -1.490 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.443 0.266 2.024 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.019 0.298 2.851 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.934 0.934 -1.460 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -2.061 -1.383 0.274 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.088 -0.033 2.070 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.474 -0.292 3.096 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.688 -1.447 0.846 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.345 -2.413 0.280 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.702 -2.083 0.887 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.360 2.296 0.982 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.626 3.361 0.104 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.787 3.105 -1.205 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.732 4.675 0.562 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -2.071 5.961 -0.532 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.571 4.954 1.916 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.305 3.914 2.805 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.201 2.598 2.343 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.296 -0.291 -0.549 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.878 -1.272 0.353 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.519 -1.422 0.661 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.538 -0.601 0.079 0.00 0.00 +0.036 A ATOM 34 C LIG 1 3.977 0.379 -0.823 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.336 0.535 -1.137 0.00 0.00 +0.017 A BRANCH 30 36 ATOM 36 C LIG 1 7.750 -0.172 -0.843 0.00 0.00 +0.339 C ATOM 37 O LIG 1 8.598 -0.893 -0.340 0.00 0.00 -0.245 OA BRANCH 36 39 ATOM 38 C LIG 1 9.359 1.005 -2.058 0.00 0.00 +0.280 C ATOM 39 O LIG 1 7.981 0.828 -1.729 0.00 0.00 -0.464 OA ENDBRANCH 36 39 ENDBRANCH 30 36 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -2.204 -1.815 -1.114 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.169 -3.319 -1.234 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.391 -4.073 -1.713 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.946 -4.208 -0.288 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6