REMARK Name = BDB029092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.140 1.745 -0.323 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.557 1.160 -1.487 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.670 0.398 -1.208 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.311 -0.306 -2.298 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.655 -0.127 -3.521 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.526 0.672 -3.643 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.206 -0.795 -4.680 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.332 -0.974 -2.159 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.933 0.505 0.184 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.940 1.324 -2.682 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.968 1.354 0.703 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.949 -0.135 0.998 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.818 0.610 1.797 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.740 1.950 1.837 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.788 -0.032 2.557 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.628 0.682 3.324 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.914 -1.423 2.543 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.049 -2.192 1.755 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.071 -1.534 0.986 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.082 -3.683 1.677 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.255 -4.310 1.024 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.062 -4.337 2.362 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.091 -5.345 2.325 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.740 -3.833 2.925 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.895 -1.992 3.319 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.364 -1.261 3.773 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.014 2.652 -0.201 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.723 1.232 -1.143 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.062 1.186 -1.924 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.296 1.911 -0.014 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.889 1.964 1.060 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.095 -0.297 -0.577 0.00 0.00 +0.123 A ATOM 33 N LIG 1 4.259 -1.016 -1.709 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.275 -0.972 -2.632 0.00 0.00 +0.134 A ATOM 35 C LIG 1 2.107 -0.242 -2.487 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.943 -0.267 -3.758 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.919 0.484 -1.308 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.934 0.447 -0.348 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 6.851 0.014 1.435 0.00 0.00 +0.091 C ATOM 40 C LIG 1 6.484 -0.677 0.100 0.00 0.00 +0.127 C ATOM 41 N LIG 1 5.118 -0.322 0.389 0.00 0.00 -0.312 N ATOM 42 C LIG 1 5.530 0.786 1.211 0.00 0.00 +0.127 C BRANCH 39 44 ATOM 43 C LIG 1 8.132 1.788 2.430 0.00 0.00 +0.105 C ATOM 44 N LIG 1 8.021 0.908 1.263 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 9.236 0.095 1.150 0.00 0.00 +0.105 C ENDBRANCH 39 44 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8