REMARK Name = BDB029234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.741 1.341 -1.211 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.241 0.337 -1.993 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.286 -0.252 -1.316 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.990 -1.341 -1.958 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.475 -1.655 -3.222 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.400 -0.969 -3.772 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.103 -2.734 -3.953 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.940 -1.921 -1.443 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.427 0.415 -0.069 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.752 0.012 -3.214 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.450 1.397 -0.035 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.348 0.179 1.030 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.143 1.216 1.546 0.00 0.00 +0.147 A ATOM 14 F LIG 1 -5.051 2.439 0.994 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -6.028 0.994 2.611 0.00 0.00 +0.116 A ATOM 16 C LIG 1 -6.109 -0.294 3.163 0.00 0.00 +0.167 A ATOM 17 C LIG 1 -5.321 -1.323 2.647 0.00 0.00 +0.166 A ATOM 18 F LIG 1 -5.390 -2.556 3.171 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -4.447 -1.097 1.589 0.00 0.00 +0.053 A BRANCH 15 20 ATOM 20 C LIG 1 -6.875 2.080 3.166 0.00 0.00 +0.248 C ATOM 21 O LIG 1 -7.630 1.855 4.108 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.806 3.326 2.618 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.398 4.052 3.001 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.210 3.556 1.831 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -6.939 -0.608 4.210 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.436 0.200 4.474 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.652 2.227 -1.584 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.026 0.554 -2.134 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.313 0.279 -2.816 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.704 1.612 -1.299 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.425 2.082 -0.421 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.390 -0.845 -1.245 0.00 0.00 +0.126 A ATOM 33 N LIG 1 4.520 -1.810 -2.179 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 3.529 -1.971 -3.080 0.00 0.00 +0.235 A ATOM 35 F LIG 1 3.706 -2.938 -3.996 0.00 0.00 -0.182 F ATOM 36 C LIG 1 2.369 -1.216 -3.107 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 1.175 -1.509 -4.319 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 2.212 -0.227 -2.137 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.237 -0.061 -1.199 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 5.694 1.805 -0.362 0.00 0.00 +0.029 C ATOM 41 C LIG 1 5.777 0.496 0.417 0.00 0.00 +0.086 C ATOM 42 N LIG 1 5.439 -0.716 -0.353 0.00 0.00 -0.310 N ATOM 43 C LIG 1 5.691 -1.983 0.379 0.00 0.00 +0.122 C ATOM 44 C LIG 1 5.889 -1.758 1.904 0.00 0.00 +0.103 C ATOM 45 N LIG 1 4.928 -0.785 2.457 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 5.040 -0.668 3.905 0.00 0.00 +0.105 C ATOM 47 C LIG 1 5.046 0.533 1.788 0.00 0.00 +0.106 C ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7