REMARK Name = BDB055977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.182 -2.110 1.596 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.206 -1.815 3.001 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.899 -2.366 3.405 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.616 -1.969 1.060 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -1.790 -2.180 -0.459 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.213 -1.752 -0.832 0.00 0.00 +0.217 C ATOM 7 N LIG 1 -3.374 -0.379 -0.855 0.00 0.00 -0.312 N ATOM 8 H LIG 1 -2.602 0.195 -0.532 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.129 -2.536 -1.052 0.00 0.00 -0.275 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.671 0.240 -1.076 0.00 0.00 +0.079 C ATOM 11 C LIG 1 -5.567 0.187 0.186 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -4.981 1.079 1.296 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -4.881 2.534 0.807 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -3.970 2.596 -0.429 0.00 0.00 +0.040 C ATOM 15 C LIG 1 -6.282 3.045 0.426 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -6.871 2.168 -0.691 0.00 0.00 -0.008 C ATOM 17 C LIG 1 -5.943 2.225 -1.920 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -6.966 0.715 -0.188 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -4.538 1.706 -1.551 0.00 0.00 +0.012 C BRANCH 13 20 ATOM 20 O LIG 1 -4.329 3.351 1.829 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -4.921 3.310 2.600 0.00 0.00 +0.210 HD ENDBRANCH 13 20 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 22 C LIG 1 -1.532 -3.735 -2.467 0.00 0.00 +0.008 C ATOM 23 C LIG 1 -1.391 -3.599 -0.947 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -2.106 -4.755 -0.243 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 0.851 -1.182 0.895 0.00 0.00 +0.094 C BRANCH 25 26 ATOM 26 N LIG 1 0.406 0.232 0.913 0.00 0.00 -0.324 NA ATOM 27 H LIG 1 0.198 0.460 1.890 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 1.236 0.797 0.702 0.00 0.00 +0.119 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 2.265 -1.304 1.547 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 N LIG 1 3.255 -0.337 0.998 0.00 0.00 -0.286 NA ATOM 31 C LIG 1 4.488 -0.187 1.812 0.00 0.00 +0.033 C ATOM 32 C LIG 1 4.161 0.273 3.254 0.00 0.00 +0.029 C ATOM 33 C LIG 1 5.345 -1.468 1.902 0.00 0.00 +0.029 C ATOM 34 C LIG 1 5.312 0.963 1.174 0.00 0.00 +0.135 C ATOM 35 N LIG 1 5.595 0.778 -0.246 0.00 0.00 -0.267 N ATOM 36 C LIG 1 4.708 0.099 -1.072 0.00 0.00 +0.234 C ATOM 37 O LIG 1 4.875 -0.002 -2.292 0.00 0.00 -0.274 OA ATOM 38 C LIG 1 3.561 -0.675 -0.417 0.00 0.00 +0.181 C BRANCH 35 39 ATOM 39 C LIG 1 6.577 1.647 -0.810 0.00 0.00 +0.057 A ATOM 40 C LIG 1 6.269 2.689 -1.708 0.00 0.00 +0.062 A ATOM 41 CL LIG 1 4.642 3.150 -2.082 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 7.292 3.481 -2.247 0.00 0.00 +0.024 A ATOM 43 C LIG 1 8.620 3.250 -1.887 0.00 0.00 +0.040 A ATOM 44 C LIG 1 8.915 2.239 -0.982 0.00 0.00 +0.125 A ATOM 45 F LIG 1 10.189 2.024 -0.627 0.00 0.00 -0.205 F ATOM 46 C LIG 1 7.913 1.443 -0.437 0.00 0.00 +0.063 A ENDBRANCH 35 39 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 12