REMARK Name = BDB029242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.342 -0.651 -4.600 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -2.753 -1.089 -3.353 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.411 -0.740 -2.168 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.462 -0.107 -2.127 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.731 -1.220 -0.984 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.987 -1.113 0.408 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.980 -1.817 1.050 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.137 -2.331 0.093 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.583 -1.962 -1.147 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -0.964 -2.294 -2.305 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.587 -1.842 -3.356 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.040 -0.413 1.119 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.872 -1.077 2.021 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.724 -2.391 2.256 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.876 -0.383 2.683 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -6.679 -1.020 3.549 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.072 0.983 2.468 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.247 1.673 1.572 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.234 0.961 0.901 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -5.357 3.132 1.278 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -4.548 3.706 0.558 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.388 3.821 1.844 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.031 3.371 2.487 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.454 4.815 1.683 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.081 1.609 3.160 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.515 0.930 3.716 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 0.023 -3.163 0.349 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 1.307 -2.357 0.361 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.718 -1.940 -0.896 0.00 0.00 -0.283 N ATOM 30 H LIG 1 1.053 -2.085 -1.661 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.898 -2.144 1.417 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.896 -1.220 -1.228 0.00 0.00 +0.060 A ATOM 33 C LIG 1 3.083 -0.790 -2.545 0.00 0.00 +0.116 A ATOM 34 CL LIG 1 1.926 -1.110 -3.785 0.00 0.00 -0.077 Cl ATOM 35 C LIG 1 4.246 -0.094 -2.848 0.00 0.00 +0.235 A ATOM 36 F LIG 1 4.451 0.327 -4.107 0.00 0.00 -0.182 F ATOM 37 N LIG 1 5.215 0.201 -1.954 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 5.026 -0.209 -0.691 0.00 0.00 +0.124 A ATOM 39 C LIG 1 3.899 -0.929 -0.299 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 6.066 0.088 0.191 0.00 0.00 -0.329 N ATOM 41 H LIG 1 6.722 0.618 -0.384 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 5.666 0.856 1.374 0.00 0.00 +0.105 C BRANCH 42 43 ATOM 43 C LIG 1 6.862 1.049 2.309 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 7.907 2.018 1.773 0.00 0.00 +0.157 C BRANCH 44 45 ATOM 45 O LIG 1 7.331 3.305 1.605 0.00 0.00 -0.395 OA ATOM 46 H LIG 1 8.036 3.894 1.283 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 11