REMARK Name = BDB023812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.393 2.617 0.369 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.964 1.657 1.160 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.335 1.732 1.000 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.173 0.807 1.740 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.416 -0.104 2.456 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -2.964 -1.132 3.299 0.00 0.00 +0.133 C ATOM 7 C LIG 1 -1.778 -2.074 3.558 0.00 0.00 -0.010 C ATOM 8 C LIG 1 -1.708 -3.161 2.471 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -1.876 -2.733 4.934 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.553 -1.141 3.462 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -1.024 -0.061 2.535 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -4.399 0.845 1.743 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.605 2.777 0.080 0.00 0.00 +0.017 A ATOM 14 N LIG 1 -0.257 0.788 1.924 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -1.382 3.317 -0.283 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -3.868 3.240 -0.457 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -4.716 2.364 -1.137 0.00 0.00 +0.170 A ATOM 18 F LIG 1 -4.356 1.088 -1.347 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -5.932 2.816 -1.629 0.00 0.00 +0.201 A ATOM 20 F LIG 1 -6.747 1.979 -2.291 0.00 0.00 -0.199 F ATOM 21 C LIG 1 -6.330 4.143 -1.460 0.00 0.00 +0.167 A ATOM 22 C LIG 1 -5.492 5.043 -0.788 0.00 0.00 +0.081 A ATOM 23 C LIG 1 -4.260 4.578 -0.289 0.00 0.00 +0.028 A BRANCH 22 24 ATOM 24 C LIG 1 -5.814 6.482 -0.557 0.00 0.00 +0.245 C ATOM 25 O LIG 1 -5.023 7.232 0.003 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -7.019 6.945 -0.993 0.00 0.00 -0.325 N ATOM 27 H LIG 1 -7.248 7.918 -0.852 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -7.675 6.338 -1.474 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -7.545 4.525 -1.974 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -7.945 3.732 -2.388 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 13 16 BRANCH 1 31 ATOM 31 C LIG 1 1.038 2.829 0.211 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 1.065 0.832 -1.233 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.088 1.068 -1.387 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 1.798 1.655 -0.395 0.00 0.00 +0.237 C ATOM 35 O LIG 1 3.007 1.545 -0.187 0.00 0.00 -0.274 OA BRANCH 32 42 ATOM 36 C LIG 1 3.104 -2.097 -2.379 0.00 0.00 +0.126 A ATOM 37 N LIG 1 2.207 -2.734 -3.163 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 0.979 -2.193 -3.309 0.00 0.00 +0.235 A ATOM 39 F LIG 1 0.121 -2.863 -4.096 0.00 0.00 -0.182 F ATOM 40 C LIG 1 0.568 -1.022 -2.700 0.00 0.00 +0.116 A ATOM 41 CL LIG 1 -1.032 -0.417 -2.944 0.00 0.00 -0.077 Cl ATOM 42 C LIG 1 1.481 -0.360 -1.880 0.00 0.00 +0.060 A ATOM 43 C LIG 1 2.751 -0.921 -1.719 0.00 0.00 +0.068 A BRANCH 36 46 ATOM 44 C LIG 1 5.836 -0.660 -2.500 0.00 0.00 +0.029 C ATOM 45 C LIG 1 5.599 -2.028 -1.867 0.00 0.00 +0.086 C ATOM 46 N LIG 1 4.345 -2.697 -2.265 0.00 0.00 -0.310 N ATOM 47 C LIG 1 4.233 -4.095 -1.778 0.00 0.00 +0.122 C ATOM 48 C LIG 1 5.253 -4.414 -0.649 0.00 0.00 +0.103 C ATOM 49 N LIG 1 5.375 -3.316 0.327 0.00 0.00 -0.302 NA ATOM 50 C LIG 1 6.249 -3.668 1.439 0.00 0.00 +0.105 C ATOM 51 C LIG 1 5.801 -2.054 -0.327 0.00 0.00 +0.106 C ENDBRANCH 36 46 ENDBRANCH 32 42 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 7