REMARK Name = BDB050395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.026 1.035 -0.400 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -1.328 1.314 -0.009 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -1.294 1.740 1.365 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.037 1.703 1.774 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.455 2.054 3.065 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.530 2.435 3.978 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.874 2.449 3.625 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -0.067 2.872 5.579 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -2.266 2.090 2.329 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.768 1.261 0.705 0.00 0.00 -0.348 N ATOM 11 H LIG 1 1.773 1.144 0.706 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.632 1.174 -0.881 0.00 0.00 +0.080 A ATOM 13 N LIG 1 -3.003 0.135 -1.715 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -4.267 0.415 -2.179 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -4.731 1.539 -1.699 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -3.718 2.045 -0.919 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -3.841 3.370 -0.334 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -5.059 3.750 0.251 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -5.211 5.019 0.814 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -4.148 5.913 0.778 0.00 0.00 +0.123 A ATOM 21 F LIG 1 -4.292 7.130 1.319 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.941 5.567 0.182 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -2.789 4.298 -0.383 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -2.365 -1.143 -2.016 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -1.711 -1.867 -0.862 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.284 -1.918 0.418 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -1.650 -2.610 1.454 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.459 -3.287 1.209 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 0.331 -4.132 2.482 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 0.099 -3.289 -0.066 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -0.526 -2.586 -1.097 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 32 ATOM 32 C LIG 1 0.538 0.666 -1.674 0.00 0.00 +0.356 C ATOM 33 O LIG 1 -0.013 0.713 -2.764 0.00 0.00 -0.243 OA BRANCH 32 34 ATOM 34 O LIG 1 1.817 0.231 -1.479 0.00 0.00 -0.459 OA BRANCH 34 35 ATOM 35 C LIG 1 2.472 -0.252 -2.664 0.00 0.00 +0.251 C BRANCH 35 36 ATOM 36 C LIG 1 3.789 -0.897 -2.248 0.00 0.00 +0.145 C BRANCH 36 38 ATOM 37 C LIG 1 4.600 -2.904 -1.083 0.00 0.00 +0.214 C ATOM 38 N LIG 1 3.574 -2.018 -1.343 0.00 0.00 -0.312 N ATOM 39 H LIG 1 2.887 -1.884 -0.611 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.661 -2.901 -1.695 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 4.259 -3.903 0.004 0.00 0.00 +0.107 C BRANCH 41 42 ATOM 42 C LIG 1 5.473 -4.720 0.432 0.00 0.00 +0.129 C BRANCH 42 44 ATOM 43 O LIG 1 7.698 -4.279 1.286 0.00 0.00 -0.251 OA ATOM 44 C LIG 1 6.545 -3.916 1.116 0.00 0.00 +0.305 C BRANCH 44 45 ATOM 45 O LIG 1 6.127 -2.746 1.633 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 6.944 -2.379 2.036 0.00 0.00 +0.295 HD ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 13