REMARK Name = BDB040957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.365 0.875 1.093 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.894 0.451 -0.135 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.143 0.171 -1.258 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.072 0.041 -2.311 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.325 0.171 -1.865 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.808 -0.178 -3.754 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.340 0.166 -1.257 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.848 1.109 -0.153 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.214 0.220 -0.514 0.00 0.00 -0.217 N ATOM 10 C LIG 1 0.030 1.058 1.167 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.608 1.283 2.239 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.754 -1.298 -1.146 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.419 -1.893 -2.237 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.836 -3.225 -2.186 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.593 -3.973 -1.044 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.993 -5.250 -0.993 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.945 -3.414 0.049 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.528 -2.082 0.001 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.333 -0.203 0.249 0.00 0.00 +0.079 A ATOM 20 C LIG 1 -5.638 0.215 -0.083 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -6.715 -0.335 0.642 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -6.501 -1.263 1.663 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.208 -1.670 1.975 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.126 -1.152 1.266 0.00 0.00 +0.028 A BRANCH 20 25 ATOM 25 C LIG 1 -5.934 1.256 -1.143 0.00 0.00 +0.419 C ATOM 26 F LIG 1 -5.035 2.280 -1.168 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -6.020 0.755 -2.403 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.139 1.870 -0.926 0.00 0.00 -0.166 F ENDBRANCH 20 25 ENDBRANCH 9 19 BRANCH 8 29 ATOM 29 N LIG 1 2.269 0.949 0.174 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.492 0.976 1.165 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.253 1.205 -0.750 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.013 1.520 -1.910 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 4.658 1.107 -0.268 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.019 0.272 0.799 0.00 0.00 +0.025 A ATOM 35 C LIG 1 6.358 0.191 1.220 0.00 0.00 +0.056 A ATOM 36 C LIG 1 7.326 0.967 0.562 0.00 0.00 +0.012 A ATOM 37 C LIG 1 6.971 1.786 -0.510 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.642 1.852 -0.928 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 6.746 -0.691 2.382 0.00 0.00 +0.417 C ATOM 40 F LIG 1 5.926 -1.769 2.530 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.007 -1.193 2.276 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.705 -0.025 3.568 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 8 29 BRANCH 1 44 ATOM 43 C LIG 1 -2.558 2.815 2.046 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -2.146 1.361 2.233 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 7