REMARK Name = BDB028998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.203 1.197 0.099 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.162 -0.156 0.309 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.451 -0.589 0.528 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.675 -2.000 0.751 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -0.488 -2.742 0.771 0.00 0.00 -0.302 N ATOM 6 C LIG 1 0.749 -2.159 0.529 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -0.593 -4.167 0.998 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -2.793 -2.491 0.879 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.307 0.540 0.464 0.00 0.00 +0.017 A ATOM 10 N LIG 1 0.969 -0.900 0.290 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.504 1.635 0.192 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.741 0.635 0.635 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.339 0.290 1.850 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.587 -0.101 2.891 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.719 0.367 1.998 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -6.274 0.037 3.174 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.522 0.792 0.938 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.936 1.158 -0.286 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.543 1.065 -0.434 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.805 1.619 -1.402 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.020 1.456 -1.348 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.234 2.260 -2.464 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -5.290 2.619 -2.468 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.869 2.639 -3.156 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.877 0.838 1.154 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.324 1.038 0.301 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 0.962 2.033 -0.152 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 2.622 1.438 -1.952 0.00 0.00 -0.283 N ATOM 29 H LIG 1 2.606 1.069 -2.897 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 1.389 1.927 -1.604 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.606 2.203 -2.521 0.00 0.00 -0.274 OA BRANCH 28 39 ATOM 32 C LIG 1 7.952 -2.647 0.560 0.00 0.00 +0.109 C ATOM 33 C LIG 1 7.018 -1.521 0.360 0.00 0.00 +0.194 A ATOM 34 O LIG 1 6.088 -1.673 -0.634 0.00 0.00 -0.440 OA ATOM 35 C LIG 1 5.378 -0.509 -0.597 0.00 0.00 +0.157 A ATOM 36 C LIG 1 5.909 0.279 0.409 0.00 0.00 +0.111 A ATOM 37 C LIG 1 5.362 1.545 0.639 0.00 0.00 +0.053 A ATOM 38 C LIG 1 4.275 1.950 -0.155 0.00 0.00 +0.064 A ATOM 39 C LIG 1 3.718 1.097 -1.136 0.00 0.00 +0.056 A ATOM 40 CL LIG 1 3.770 3.600 0.027 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 4.310 -0.148 -1.408 0.00 0.00 +0.073 A ATOM 42 N LIG 1 6.953 -0.375 1.010 0.00 0.00 -0.213 NA ENDBRANCH 28 39 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 6