REMARK Name = BDB011475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.093 -0.977 -0.001 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.391 -2.447 0.377 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -2.193 -2.535 1.702 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -2.998 -3.826 1.740 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -4.002 -3.858 0.727 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -3.652 -3.213 -0.498 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.154 -3.192 -0.748 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -0.177 -3.196 0.650 0.00 0.00 -0.478 OA ATOM 9 C LIG 1 0.867 -2.995 -0.213 0.00 0.00 +0.178 A ATOM 10 C LIG 1 1.663 -1.838 -0.153 0.00 0.00 +0.081 A ATOM 11 C LIG 1 2.847 -1.813 -0.911 0.00 0.00 +0.027 A ATOM 12 C LIG 1 3.209 -2.889 -1.729 0.00 0.00 +0.005 A ATOM 13 C LIG 1 2.409 -4.024 -1.780 0.00 0.00 +0.042 A ATOM 14 N LIG 1 1.299 -0.728 0.677 0.00 0.00 -0.262 N ATOM 15 C LIG 1 1.255 -4.076 -1.010 0.00 0.00 +0.167 A ATOM 16 F LIG 1 0.519 -5.198 -1.028 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -0.027 -0.380 0.936 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -0.361 0.423 1.816 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -2.888 0.364 -1.078 0.00 0.00 +0.231 C ATOM 20 N LIG 1 -2.249 -0.071 0.056 0.00 0.00 -0.299 N ATOM 21 H LIG 1 -2.252 0.545 0.865 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -2.661 -0.128 -2.184 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.846 1.571 -0.913 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 -3.139 2.830 -1.249 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 -2.752 2.724 -2.190 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -2.067 3.202 -0.338 0.00 0.00 +0.101 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 27 C LIG 1 -5.564 0.478 0.618 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -4.621 1.657 0.412 0.00 0.00 +0.025 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 14 29 ATOM 29 C LIG 1 2.338 0.107 1.273 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 2.842 1.342 0.516 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.969 2.042 1.079 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.484 3.182 0.411 0.00 0.00 -0.016 A ATOM 33 C LIG 1 5.591 3.881 0.923 0.00 0.00 +0.023 A ATOM 34 C LIG 1 6.203 3.473 2.103 0.00 0.00 +0.018 A ATOM 35 C LIG 1 5.721 2.370 2.789 0.00 0.00 +0.016 A ATOM 36 BR LIG 1 7.689 4.425 2.774 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 3.885 3.626 -0.767 0.00 0.00 +0.012 A ATOM 38 C LIG 1 2.785 2.963 -1.302 0.00 0.00 +0.046 A ATOM 39 C LIG 1 4.621 1.669 2.284 0.00 0.00 +0.010 A ATOM 40 C LIG 1 2.265 1.824 -0.683 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 1.174 1.171 -1.188 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 0.921 1.295 -2.585 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 14 29 TORSDOF 7