REMARK Name = BDB006742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.975 -1.252 1.247 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.660 0.107 1.533 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -5.184 -0.175 1.333 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -5.102 -1.219 0.167 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -3.988 -2.107 0.566 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -3.546 -2.516 -0.268 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.251 0.808 2.821 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -3.023 2.195 2.802 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -3.180 2.865 1.649 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -2.626 2.884 3.949 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -2.330 4.579 3.896 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -2.458 2.197 5.148 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -2.689 0.822 5.192 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -3.081 0.132 4.040 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -5.971 1.102 0.968 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -5.687 1.829 -0.203 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -4.712 1.426 -1.028 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -6.375 2.990 -0.550 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -7.378 3.462 0.282 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -8.237 4.892 -0.132 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -7.688 2.781 1.454 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -6.990 1.616 1.796 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -0.731 -0.348 0.945 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.874 -0.016 1.895 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.734 -1.077 0.339 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.702 -1.562 -0.790 0.00 0.00 -0.274 OA BRANCH 23 30 ATOM 27 C LIG 1 3.035 0.899 -0.482 0.00 0.00 +0.063 A ATOM 28 C LIG 1 2.580 1.272 0.792 0.00 0.00 +0.062 A ATOM 29 C LIG 1 1.325 0.853 1.241 0.00 0.00 +0.142 A ATOM 30 C LIG 1 0.516 0.043 0.414 0.00 0.00 +0.076 A ATOM 31 C LIG 1 0.968 -0.320 -0.854 0.00 0.00 +0.028 A ATOM 32 C LIG 1 2.223 0.105 -1.302 0.00 0.00 +0.017 A BRANCH 27 33 ATOM 33 C LIG 1 4.385 1.363 -0.903 0.00 0.00 +0.342 C ATOM 34 O LIG 1 5.115 2.026 -0.185 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 4.659 0.945 -2.159 0.00 0.00 -0.421 OA BRANCH 35 36 ATOM 36 C LIG 1 5.978 1.276 -2.626 0.00 0.00 +0.369 C ATOM 37 C LIG 1 5.957 1.063 -4.136 0.00 0.00 +0.100 C BRANCH 36 38 ATOM 38 O LIG 1 6.929 0.387 -2.035 0.00 0.00 -0.411 OA BRANCH 38 40 ATOM 39 N LIG 1 9.084 -0.058 -1.410 0.00 0.00 -0.265 N ATOM 40 C LIG 1 8.214 0.817 -2.049 0.00 0.00 +0.406 C ATOM 41 O LIG 1 8.568 1.863 -2.582 0.00 0.00 -0.226 OA BRANCH 39 42 ATOM 42 C LIG 1 8.693 -1.354 -0.824 0.00 0.00 +0.073 C ATOM 43 C LIG 1 7.764 -1.194 0.380 0.00 0.00 +0.028 C ATOM 44 C LIG 1 8.127 -2.332 -1.856 0.00 0.00 +0.028 C ENDBRANCH 39 42 BRANCH 39 46 ATOM 45 C LIG 1 11.265 -0.344 -2.536 0.00 0.00 +0.024 C ATOM 46 C LIG 1 10.502 0.293 -1.385 0.00 0.00 +0.108 C ENDBRANCH 39 46 ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 33 BRANCH 29 47 ATOM 47 O LIG 1 0.785 1.161 2.470 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 1.462 2.150 3.240 0.00 0.00 +0.277 C ENDBRANCH 29 47 ENDBRANCH 23 30 ENDBRANCH 1 25 BRANCH 3 49 ATOM 49 C LIG 1 -5.738 -0.858 2.541 0.00 0.00 +0.076 C ATOM 50 N LIG 1 -6.170 -1.363 3.495 0.00 0.00 -0.196 NA ENDBRANCH 3 49 BRANCH 4 51 ATOM 51 C LIG 1 -6.410 -2.000 -0.090 0.00 0.00 +0.026 C BRANCH 51 52 ATOM 52 C LIG 1 -6.608 -2.620 -1.504 0.00 0.00 -0.036 C ATOM 53 C LIG 1 -6.746 -1.514 -2.567 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -5.464 -3.562 -1.904 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -7.920 -3.432 -1.484 0.00 0.00 +0.010 C ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 15