REMARK Name = BDB025706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.513 -0.437 0.226 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.699 0.581 -0.337 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.694 0.433 -0.403 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.331 -0.707 0.113 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.519 -1.678 0.710 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.063 -2.790 1.229 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.869 -1.547 0.774 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.541 -2.830 -1.680 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.442 -1.665 -1.251 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.328 -1.911 -0.097 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.248 -3.025 -0.273 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.676 -1.849 1.228 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.045 -3.161 1.714 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.709 -0.636 1.405 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.901 -0.313 0.220 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.609 -0.368 -1.072 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.797 -0.855 0.036 0.00 0.00 -0.013 A ATOM 18 C LIG 1 3.487 -0.634 -1.165 0.00 0.00 +0.032 A ATOM 19 C LIG 1 4.879 -0.773 -1.236 0.00 0.00 +0.083 A ATOM 20 CL LIG 1 5.640 -0.487 -2.764 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 5.626 -1.141 -0.107 0.00 0.00 +0.139 A ATOM 22 C LIG 1 4.949 -1.351 1.095 0.00 0.00 +0.048 A ATOM 23 C LIG 1 3.555 -1.212 1.162 0.00 0.00 +0.012 A BRANCH 21 24 ATOM 24 O LIG 1 6.981 -1.242 -0.271 0.00 0.00 -0.490 OA BRANCH 24 25 ATOM 25 C LIG 1 7.767 -1.863 0.746 0.00 0.00 +0.232 C BRANCH 25 26 ATOM 26 C LIG 1 8.307 -0.823 1.682 0.00 0.00 +0.027 C ATOM 27 C LIG 1 9.608 -1.051 2.410 0.00 0.00 +0.007 C ATOM 28 C LIG 1 9.531 -0.025 1.312 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.368 1.761 -0.737 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.351 1.747 -0.478 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.846 2.869 -1.356 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.294 3.019 -1.776 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.860 3.943 -1.573 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.572 4.636 -0.502 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -3.453 5.607 -0.820 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -3.703 5.974 -2.235 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.513 6.841 -2.532 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -2.970 5.281 -3.166 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.122 5.546 -4.133 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.065 4.298 -2.853 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.280 4.277 0.921 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -0.954 4.260 1.194 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.846 5.145 1.800 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.776 3.051 1.226 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8