REMARK Name = BDB062679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.760 0.897 -0.325 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.515 -0.183 0.757 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.823 -0.888 0.335 0.00 0.00 +0.037 C ATOM 4 C LIG 1 0.635 -0.795 -1.234 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.172 0.587 -1.449 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.369 0.650 -2.319 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.695 0.290 2.189 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -1.485 -0.466 3.073 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -2.058 -1.597 2.631 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.694 -0.063 4.393 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -2.679 -0.999 5.450 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -1.111 1.111 4.862 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.328 1.879 4.003 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.128 1.476 2.679 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.839 -2.349 0.876 0.00 0.00 -0.003 A ATOM 16 C LIG 1 1.121 -2.628 2.229 0.00 0.00 +0.129 A ATOM 17 F LIG 1 1.385 -1.639 3.091 0.00 0.00 -0.205 F ATOM 18 C LIG 1 1.127 -3.922 2.749 0.00 0.00 +0.058 A ATOM 19 C LIG 1 0.841 -4.992 1.919 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 0.848 -6.593 2.542 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 0.546 -4.769 0.580 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.540 -3.464 0.068 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -3.131 1.233 0.143 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.774 1.516 1.052 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -2.224 0.859 -0.828 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -2.490 0.521 -1.980 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 -5.223 1.603 1.260 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -4.539 1.250 0.075 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -5.264 0.931 -1.073 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -6.662 0.966 -1.054 0.00 0.00 +0.017 A ATOM 31 C LIG 1 -7.341 1.321 0.116 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -6.619 1.640 1.274 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 -5.060 2.099 3.590 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -4.416 1.893 2.338 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 -8.822 1.373 0.179 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -9.480 1.677 1.157 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -9.408 1.043 -0.985 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -10.367 1.119 -0.798 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 2.135 -0.141 0.785 0.00 0.00 +0.119 C BRANCH 39 40 ATOM 40 N LIG 1 2.215 1.267 0.354 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 1.943 1.471 -0.625 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 3.487 2.218 0.895 0.00 0.00 +0.059 S ATOM 43 O LIG 1 3.591 2.020 2.326 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 3.335 3.550 0.356 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 4.910 1.477 0.142 0.00 0.00 +0.119 A ATOM 46 C LIG 1 5.198 1.679 -1.212 0.00 0.00 +0.085 A ATOM 47 C LIG 1 6.378 1.147 -1.754 0.00 0.00 +0.017 A ATOM 48 C LIG 1 7.260 0.423 -0.949 0.00 0.00 +0.001 A ATOM 49 C LIG 1 6.971 0.227 0.400 0.00 0.00 +0.002 A ATOM 50 C LIG 1 5.803 0.756 0.950 0.00 0.00 +0.029 A BRANCH 46 51 ATOM 51 C LIG 1 4.263 2.375 -2.115 0.00 0.00 +0.339 C ATOM 52 O LIG 1 3.062 2.204 -2.161 0.00 0.00 -0.245 OA BRANCH 51 53 ATOM 53 O LIG 1 4.904 3.240 -2.916 0.00 0.00 -0.477 OA ATOM 54 H LIG 1 4.187 3.691 -3.410 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 46 51 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 55 ATOM 55 C LIG 1 1.898 -1.134 -2.061 0.00 0.00 +0.025 C BRANCH 55 56 ATOM 56 C LIG 1 1.743 -1.417 -3.585 0.00 0.00 -0.036 C ATOM 57 C LIG 1 0.877 -2.664 -3.832 0.00 0.00 +0.010 C ATOM 58 C LIG 1 1.147 -0.234 -4.361 0.00 0.00 +0.010 C ATOM 59 C LIG 1 3.155 -1.693 -4.149 0.00 0.00 +0.010 C ENDBRANCH 55 56 ENDBRANCH 4 55 TORSDOF 15