REMARK Name = BDB062684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.179 -2.100 0.895 0.00 0.00 +0.068 C ATOM 2 C LIG 1 0.688 -0.750 0.199 0.00 0.00 +0.038 C ATOM 3 C LIG 1 -0.700 -0.011 -0.084 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.806 -0.945 0.456 0.00 0.00 +0.149 C ATOM 5 N LIG 1 -1.142 -1.794 1.456 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -1.037 -1.232 2.310 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.627 0.020 1.197 0.00 0.00 -0.002 A ATOM 8 C LIG 1 1.669 1.423 1.292 0.00 0.00 +0.129 A ATOM 9 F LIG 1 0.893 2.192 0.518 0.00 0.00 -0.205 F ATOM 10 C LIG 1 2.544 2.094 2.148 0.00 0.00 +0.058 A ATOM 11 C LIG 1 3.435 1.370 2.924 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 4.521 2.184 3.981 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 3.469 -0.014 2.829 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.591 -0.678 1.963 0.00 0.00 +0.008 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.031 0.510 -1.481 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -1.341 -0.329 -2.562 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -1.359 -1.655 -2.379 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -1.652 0.188 -3.823 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 -2.037 -0.867 -5.129 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 -1.661 1.564 -4.031 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -1.366 2.419 -2.973 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.061 1.897 -1.712 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 -2.929 -0.119 1.127 0.00 0.00 +0.235 C ATOM 24 N LIG 1 -3.914 0.261 0.231 0.00 0.00 -0.284 N ATOM 25 H LIG 1 -3.828 -0.090 -0.716 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 -2.870 0.184 2.317 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.055 1.048 0.487 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -5.370 1.586 1.735 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -6.526 2.357 1.908 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -7.381 2.599 0.829 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -7.071 2.062 -0.423 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -5.915 1.294 -0.591 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 -8.609 3.420 0.961 0.00 0.00 +0.337 C ATOM 34 O LIG 1 -9.393 3.673 0.066 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -8.790 3.897 2.204 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 -9.613 4.427 2.138 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 37 ATOM 37 C LIG 1 0.138 -3.366 -0.005 0.00 0.00 +0.025 C BRANCH 37 39 ATOM 38 C LIG 1 0.024 -5.837 -0.400 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -0.275 -4.729 0.636 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -1.776 -4.793 0.965 0.00 0.00 +0.010 C ATOM 41 C LIG 1 0.538 -5.027 1.906 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 BRANCH 2 42 ATOM 42 C LIG 1 1.559 -1.044 -1.068 0.00 0.00 +0.115 C BRANCH 42 43 ATOM 43 N LIG 1 2.052 0.151 -1.744 0.00 0.00 -0.343 N ATOM 44 H LIG 1 1.383 0.670 -2.307 0.00 0.00 +0.146 HD BRANCH 43 45 ATOM 45 C LIG 1 3.330 0.675 -1.702 0.00 0.00 +0.027 A ATOM 46 C LIG 1 3.552 1.935 -2.275 0.00 0.00 +0.023 A ATOM 47 C LIG 1 4.809 2.550 -2.241 0.00 0.00 +0.006 A ATOM 48 C LIG 1 5.889 1.916 -1.624 0.00 0.00 -0.037 A ATOM 49 C LIG 1 5.680 0.662 -1.043 0.00 0.00 +0.006 A ATOM 50 C LIG 1 4.417 0.053 -1.087 0.00 0.00 +0.023 A BRANCH 48 51 ATOM 51 C LIG 1 7.244 2.578 -1.566 0.00 0.00 +0.155 C BRANCH 51 52 ATOM 52 C LIG 1 7.365 3.636 -0.497 0.00 0.00 +0.309 C ATOM 53 O LIG 1 6.471 4.221 0.094 0.00 0.00 -0.251 OA BRANCH 52 54 ATOM 54 O LIG 1 8.657 3.956 -0.253 0.00 0.00 -0.480 OA ATOM 55 H LIG 1 8.592 4.654 0.434 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 14