REMARK Name = BDB016608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.018 1.177 -1.168 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.066 1.514 -0.178 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.893 0.750 -0.256 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.728 -0.255 -1.280 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.491 -0.813 -1.103 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.846 -1.793 -1.740 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.438 -1.867 -1.487 0.00 0.00 +0.251 C ATOM 8 C LIG 1 0.105 -1.739 0.014 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.315 -1.636 0.346 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.696 -0.214 0.499 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.852 0.278 -0.347 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.908 0.659 0.487 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.099 1.159 0.004 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.221 1.278 -1.379 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.173 0.906 -2.238 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.684 1.893 -2.050 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.573 0.460 1.817 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.164 0.650 2.612 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.974 0.401 -1.723 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.388 0.599 0.297 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.288 -0.056 1.950 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -1.751 -0.339 3.010 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.702 -0.447 0.595 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.982 -0.157 -0.011 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.636 -0.599 -2.276 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.797 0.776 0.520 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.809 0.176 -2.180 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.313 1.940 1.008 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.782 3.088 0.349 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.269 2.969 -0.897 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.752 4.343 0.959 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.344 5.733 0.132 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.248 4.477 2.249 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.222 3.350 2.922 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.189 2.093 2.308 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 7.349 3.142 -1.031 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.290 1.932 -1.154 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.370 1.129 -1.250 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.175 0.175 -1.177 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.264 -2.582 -0.202 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.901 -3.978 0.218 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.032 -4.402 1.661 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.975 -4.956 0.629 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5