REMARK Name = BDB029000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.091 -1.906 1.157 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.650 -2.116 -0.075 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.796 -1.356 -0.158 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.587 -1.437 -1.367 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.027 -2.288 -2.328 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.848 -2.984 -2.099 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.733 -2.437 -3.583 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.644 -0.831 -1.518 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.933 -0.639 1.061 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.127 -2.936 -1.017 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.858 -1.004 1.856 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.937 0.320 1.478 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.681 0.129 2.644 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.489 -0.954 3.414 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.640 1.061 3.017 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.358 0.878 4.137 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.878 2.200 2.248 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.140 2.419 1.078 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.172 1.468 0.702 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.296 3.612 0.193 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.574 3.790 -0.780 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.270 4.513 0.505 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.378 5.333 -0.074 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.858 4.393 1.323 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.839 3.082 2.679 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.215 2.720 3.507 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.899 -2.567 1.656 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.646 -1.989 -0.132 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.069 -2.451 -0.701 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.370 -1.863 1.221 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.068 -1.279 2.048 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.894 -0.296 -0.979 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.935 -0.512 -2.313 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.926 -1.190 -2.902 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.833 -1.692 -2.224 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.624 -2.554 -3.099 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.762 -1.480 -0.847 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.808 -0.775 -0.238 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 6.077 2.031 -1.879 0.00 0.00 +0.029 C ATOM 40 C LIG 1 6.149 0.655 -1.215 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.932 0.421 -0.403 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.069 0.549 1.055 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.166 1.565 1.452 0.00 0.00 +0.103 C ATOM 44 N LIG 1 7.498 1.358 0.851 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 8.458 0.831 1.816 0.00 0.00 +0.105 C ATOM 46 C LIG 1 7.424 0.486 -0.340 0.00 0.00 +0.106 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7