REMARK Name = BDB030828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.775 0.666 2.144 0.00 0.00 -0.298 N ATOM 2 H LIG 1 1.511 1.165 2.635 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.261 -0.225 1.169 0.00 0.00 +0.033 A ATOM 4 C LIG 1 2.641 -0.440 1.059 0.00 0.00 +0.035 A ATOM 5 C LIG 1 3.190 -1.344 0.126 0.00 0.00 +0.025 A ATOM 6 C LIG 1 4.652 -1.532 0.023 0.00 0.00 +0.085 A ATOM 7 N LIG 1 5.469 -0.801 0.902 0.00 0.00 -0.332 N ATOM 8 H LIG 1 6.034 -1.479 1.425 0.00 0.00 +0.147 HD ATOM 9 C LIG 1 6.429 0.177 0.326 0.00 0.00 +0.146 C ATOM 10 C LIG 1 7.613 -0.487 -0.426 0.00 0.00 +0.300 C ATOM 11 F LIG 1 8.380 0.485 -1.000 0.00 0.00 -0.200 F ATOM 12 F LIG 1 8.424 -1.131 0.462 0.00 0.00 -0.200 F ATOM 13 C LIG 1 7.193 -1.468 -1.517 0.00 0.00 +0.306 C ATOM 14 O LIG 1 6.505 -2.619 -1.010 0.00 0.00 -0.479 OA ATOM 15 C LIG 1 5.139 -2.394 -0.888 0.00 0.00 +0.207 A ATOM 16 C LIG 1 4.239 -3.179 -1.794 0.00 0.00 +0.295 A ATOM 17 N LIG 1 2.870 -2.991 -1.655 0.00 0.00 -0.308 N ATOM 18 C LIG 1 1.982 -3.755 -2.517 0.00 0.00 +0.152 C ATOM 19 O LIG 1 4.740 -3.933 -2.629 0.00 0.00 -0.264 OA ATOM 20 C LIG 1 2.327 -2.074 -0.707 0.00 0.00 +0.054 A ATOM 21 C LIG 1 0.944 -1.883 -0.581 0.00 0.00 +0.028 A ATOM 22 C LIG 1 0.422 -0.976 0.348 0.00 0.00 +0.025 A BRANCH 9 23 ATOM 23 C LIG 1 6.946 1.117 1.402 0.00 0.00 +0.015 C ATOM 24 C LIG 1 7.354 0.646 2.780 0.00 0.00 +0.006 C ATOM 25 C LIG 1 6.135 1.512 2.615 0.00 0.00 +0.006 C ENDBRANCH 9 23 ENDBRANCH 1 3 BRANCH 1 28 ATOM 26 C LIG 1 -2.314 2.213 1.037 0.00 0.00 +0.220 A ATOM 27 N LIG 1 -1.174 1.504 1.024 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 -0.420 1.432 2.142 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -0.809 2.077 3.307 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 0.111 2.047 4.759 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 -1.991 2.770 3.244 0.00 0.00 +0.137 A ATOM 32 N LIG 1 -2.752 2.849 2.135 0.00 0.00 -0.221 NA BRANCH 26 36 ATOM 33 C LIG 1 -5.036 0.275 -0.732 0.00 0.00 +0.079 C ATOM 34 C LIG 1 -3.521 0.069 -0.956 0.00 0.00 +0.037 C ATOM 35 C LIG 1 -2.776 1.391 -1.227 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -3.052 2.311 -0.123 0.00 0.00 -0.289 N ATOM 37 C LIG 1 -4.464 2.679 -0.040 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -4.913 3.307 -1.389 0.00 0.00 +0.182 C ATOM 39 O LIG 1 -3.926 3.287 -2.425 0.00 0.00 -0.376 OA ATOM 40 C LIG 1 -3.238 2.038 -2.562 0.00 0.00 +0.182 C ATOM 41 C LIG 1 -5.281 1.410 0.284 0.00 0.00 +0.037 C BRANCH 33 44 ATOM 42 C LIG 1 -7.689 -2.319 0.244 0.00 0.00 +0.131 C ATOM 43 N LIG 1 -7.088 -1.085 -0.240 0.00 0.00 -0.307 N ATOM 44 C LIG 1 -5.695 -1.020 -0.246 0.00 0.00 +0.218 C ATOM 45 O LIG 1 -5.006 -1.961 0.154 0.00 0.00 -0.275 OA ATOM 46 C LIG 1 -7.948 -0.268 -1.085 0.00 0.00 +0.131 C ENDBRANCH 33 44 ENDBRANCH 26 36 ENDBRANCH 1 28 TORSDOF 5