REMARK Name = BDB017949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.961 -0.497 0.433 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -1.670 -0.737 0.941 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.658 0.163 0.639 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.757 0.108 1.011 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.390 1.194 0.430 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.437 2.033 -0.318 0.00 0.00 +0.194 C ATOM 7 O LIG 1 1.222 -0.785 1.690 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.856 1.289 -0.139 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -2.118 1.559 -0.615 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -2.352 2.645 -1.358 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -3.166 0.680 -0.329 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 0.827 2.202 -1.794 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.283 3.441 -2.283 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.695 3.584 -3.611 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.661 2.489 -4.471 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.183 2.659 -6.099 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.209 1.254 -4.018 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.793 1.111 -2.692 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 0.223 3.323 0.278 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 0.674 3.538 1.614 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -4.130 -1.461 0.717 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 -5.147 -0.821 1.755 0.00 0.00 +0.148 C ATOM 23 C LIG 1 -4.496 -0.249 3.028 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -4.118 -1.336 4.018 0.00 0.00 +0.163 C ATOM 25 O LIG 1 -5.269 -2.097 4.377 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -5.854 -2.760 3.258 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -6.287 -1.757 2.199 0.00 0.00 +0.072 C ATOM 28 F LIG 1 -5.750 0.240 1.113 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 -4.003 -2.424 -1.717 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -4.876 -1.837 -0.605 0.00 0.00 +0.039 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 -3.609 -2.688 1.245 0.00 0.00 -0.381 OA ATOM 32 H LIG 1 -2.973 -3.051 0.603 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 2.849 1.396 0.356 0.00 0.00 +0.110 C BRANCH 33 34 ATOM 34 C LIG 1 3.525 0.615 -0.763 0.00 0.00 -0.027 A ATOM 35 C LIG 1 4.380 1.282 -1.654 0.00 0.00 +0.009 A ATOM 36 C LIG 1 4.992 0.595 -2.707 0.00 0.00 +0.046 A ATOM 37 C LIG 1 4.777 -0.770 -2.889 0.00 0.00 +0.120 A ATOM 38 C LIG 1 3.950 -1.448 -1.998 0.00 0.00 +0.046 A ATOM 39 C LIG 1 3.332 -0.762 -0.946 0.00 0.00 +0.009 A BRANCH 37 40 ATOM 40 O LIG 1 5.429 -1.318 -3.959 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 5.170 -2.692 -4.231 0.00 0.00 +0.277 C ENDBRANCH 37 40 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 3.581 1.322 1.719 0.00 0.00 +0.038 C BRANCH 42 43 ATOM 43 C LIG 1 4.263 0.001 2.088 0.00 0.00 +0.122 C BRANCH 43 44 ATOM 44 C LIG 1 4.909 0.088 3.443 0.00 0.00 +0.305 C ATOM 45 O LIG 1 5.119 1.101 4.098 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 5.331 -1.118 3.879 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 5.788 -0.923 4.727 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 5 33 TORSDOF 13