REMARK Name = BDB017951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.721 -0.731 1.050 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -1.871 -0.675 -0.069 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.574 -0.210 0.099 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.486 -0.107 -0.898 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.618 0.345 -0.249 0.00 0.00 -0.257 N ATOM 6 C LIG 1 1.379 0.655 1.172 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.352 -0.398 -2.072 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.058 0.203 1.317 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.869 0.132 2.427 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.419 0.485 3.637 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.185 -0.326 2.300 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 1.477 2.160 1.507 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.382 3.151 0.509 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.440 4.512 0.828 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.574 4.908 2.155 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.645 6.581 2.548 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.639 3.956 3.165 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.581 2.596 2.843 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 2.137 -0.253 1.969 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 3.453 0.128 2.333 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -4.165 -1.264 0.952 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 -4.961 -0.771 -0.322 0.00 0.00 +0.148 C ATOM 23 C LIG 1 -6.407 -1.297 -0.344 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -7.165 -0.739 -1.541 0.00 0.00 +0.163 C ATOM 25 O LIG 1 -7.152 0.685 -1.520 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -5.828 1.200 -1.630 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -4.985 0.764 -0.442 0.00 0.00 +0.072 C ATOM 28 F LIG 1 -4.355 -1.259 -1.450 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 -3.556 -3.637 -0.010 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -4.147 -2.813 1.125 0.00 0.00 +0.039 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 -4.875 -0.724 2.098 0.00 0.00 -0.381 OA ATOM 32 H LIG 1 -5.115 -1.458 2.693 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 2.897 0.486 -0.929 0.00 0.00 +0.150 C BRANCH 33 34 ATOM 34 C LIG 1 3.816 -0.716 -0.831 0.00 0.00 +0.012 A ATOM 35 C LIG 1 5.208 -0.550 -0.706 0.00 0.00 +0.127 A ATOM 36 C LIG 1 6.054 -1.659 -0.598 0.00 0.00 +0.066 A ATOM 37 C LIG 1 5.524 -2.943 -0.680 0.00 0.00 +0.044 A ATOM 38 CL LIG 1 6.566 -4.306 -0.552 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 4.158 -3.131 -0.860 0.00 0.00 +0.020 A ATOM 40 C LIG 1 3.311 -2.023 -0.938 0.00 0.00 +0.010 A BRANCH 35 41 ATOM 41 O LIG 1 5.699 0.728 -0.603 0.00 0.00 -0.480 OA BRANCH 41 42 ATOM 42 C LIG 1 6.702 1.042 -1.566 0.00 0.00 +0.349 C BRANCH 42 43 ATOM 43 C LIG 1 6.249 1.089 -3.018 0.00 0.00 +0.343 C ATOM 44 O LIG 1 6.912 0.747 -3.986 0.00 0.00 -0.247 OA BRANCH 43 45 ATOM 45 O LIG 1 5.018 1.612 -3.190 0.00 0.00 -0.478 OA ATOM 46 H LIG 1 4.871 1.556 -4.158 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12