REMARK Name = BDB008071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.070 -0.308 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.111 1.389 -0.558 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.365 2.060 -0.314 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.166 3.420 -0.549 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.170 4.383 -0.381 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.426 3.938 0.034 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.670 2.591 0.275 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -4.696 5.082 0.249 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.139 3.576 -0.940 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.574 4.461 -1.173 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.649 1.645 0.108 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 0.750 2.354 -1.084 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 2.070 2.247 -1.648 0.00 0.00 +0.354 C ATOM 14 O LIG 1 3.004 2.993 -1.408 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 2.138 1.246 -2.556 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.254 0.926 -2.827 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -1.268 -1.997 0.151 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -0.740 -2.039 1.016 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.882 -1.048 -0.776 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -1.351 -0.979 -1.911 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -2.397 -3.870 1.222 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.258 -3.060 -0.080 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -1.790 -4.008 -1.195 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.634 -2.470 -0.428 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 0.725 -0.283 1.065 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -0.006 0.068 2.185 0.00 0.00 +0.329 C ATOM 27 O LIG 1 0.231 -0.305 3.326 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 1.948 -1.062 1.249 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 C LIG 1 3.189 -0.323 0.822 0.00 0.00 +0.011 A ATOM 30 C LIG 1 3.623 0.810 1.522 0.00 0.00 +0.163 A ATOM 31 F LIG 1 2.925 1.250 2.578 0.00 0.00 -0.202 F ATOM 32 C LIG 1 4.779 1.489 1.139 0.00 0.00 +0.161 A ATOM 33 F LIG 1 5.182 2.566 1.827 0.00 0.00 -0.202 F ATOM 34 C LIG 1 5.529 1.055 0.055 0.00 0.00 +0.079 A ATOM 35 C LIG 1 5.108 -0.070 -0.639 0.00 0.00 +0.127 A ATOM 36 F LIG 1 5.825 -0.510 -1.681 0.00 0.00 -0.205 F ATOM 37 C LIG 1 3.954 -0.762 -0.269 0.00 0.00 +0.046 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 8