REMARK Name = BDB023455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.526 0.957 -1.299 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.807 -0.423 -0.886 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -0.666 -1.077 -0.460 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.548 -2.217 -0.053 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.456 -0.143 -0.600 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.798 -0.351 -0.311 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.706 0.700 -0.525 0.00 0.00 -0.010 A ATOM 8 C LIG 1 2.189 1.918 -1.052 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.831 2.089 -1.334 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.397 3.251 -1.833 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.038 1.052 -1.103 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.270 1.979 -0.420 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.096 1.998 0.980 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.787 2.911 1.783 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.656 3.826 1.199 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.513 4.943 2.187 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.838 3.839 -0.180 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.150 2.924 -0.983 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.234 0.354 -3.647 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -1.923 1.115 -2.666 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 4.217 0.595 -0.241 0.00 0.00 +0.122 C ATOM 22 C LIG 1 4.606 1.635 0.827 0.00 0.00 +0.050 C BRANCH 21 23 ATOM 23 C LIG 1 4.785 -0.833 0.112 0.00 0.00 +0.148 C ATOM 24 C LIG 1 6.310 -0.936 -0.091 0.00 0.00 +0.072 C ATOM 25 C LIG 1 6.829 -2.183 0.605 0.00 0.00 +0.163 C ATOM 26 O LIG 1 6.651 -2.131 2.019 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 5.548 -1.350 2.469 0.00 0.00 +0.163 C ATOM 28 C LIG 1 4.379 -1.369 1.498 0.00 0.00 +0.072 C ATOM 29 F LIG 1 4.253 -1.706 -0.821 0.00 0.00 -0.238 F ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 O LIG 1 4.852 1.017 -1.467 0.00 0.00 -0.381 OA ATOM 31 H LIG 1 4.585 0.371 -2.148 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 7 21 BRANCH 2 32 ATOM 32 C LIG 1 -3.170 -0.986 -0.913 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -3.870 -0.844 0.437 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.058 -0.097 0.523 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -5.710 0.076 1.746 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -5.184 -0.503 2.897 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -5.977 -0.285 4.407 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -4.017 -1.261 2.832 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.365 -1.432 1.608 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.194 -2.442 -1.410 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -4.577 -2.848 -1.850 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -5.421 -2.084 -2.293 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -4.787 -4.182 -1.772 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -4.033 -4.688 -1.414 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 10