REMARK Name = BDB062696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -2.080 -2.412 0.00 0.00 +0.216 C ATOM 2 N LIG 1 1.953 -1.835 -1.736 0.00 0.00 -0.298 N ATOM 3 C LIG 1 2.169 -2.499 -0.445 0.00 0.00 +0.126 C ATOM 4 C LIG 1 3.183 -1.768 0.442 0.00 0.00 +0.127 C ATOM 5 N LIG 1 4.460 -1.527 -0.236 0.00 0.00 -0.294 N ATOM 6 C LIG 1 5.596 -1.349 0.547 0.00 0.00 +0.249 C ATOM 7 O LIG 1 5.562 -1.262 1.774 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 4.417 -1.403 -1.698 0.00 0.00 +0.127 C ATOM 9 C LIG 1 3.037 -0.972 -2.219 0.00 0.00 +0.126 C ATOM 10 O LIG 1 -0.087 -2.849 -1.966 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 6.913 -1.210 -0.099 0.00 0.00 +0.072 A ATOM 12 C LIG 1 7.431 -2.213 -0.913 0.00 0.00 +0.135 A ATOM 13 F LIG 1 6.735 -3.332 -1.159 0.00 0.00 -0.205 F ATOM 14 C LIG 1 8.689 -2.069 -1.491 0.00 0.00 +0.039 A ATOM 15 C LIG 1 9.447 -0.925 -1.231 0.00 0.00 +0.007 A ATOM 16 C LIG 1 8.961 0.075 -0.373 0.00 0.00 -0.041 A ATOM 17 C LIG 1 7.680 -0.072 0.183 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 9.777 1.315 -0.080 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 11.216 1.021 0.324 0.00 0.00 +0.074 A ATOM 20 C LIG 1 11.525 0.559 1.702 0.00 0.00 +0.011 A ATOM 21 C LIG 1 12.866 0.339 2.012 0.00 0.00 +0.050 A ATOM 22 C LIG 1 13.244 -0.075 3.296 0.00 0.00 +0.014 A ATOM 23 C LIG 1 12.271 -0.277 4.273 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.927 -0.069 3.966 0.00 0.00 +0.001 A ATOM 25 C LIG 1 13.888 0.551 0.974 0.00 0.00 +0.272 A ATOM 26 O LIG 1 15.080 0.387 1.205 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 13.427 0.943 -0.258 0.00 0.00 -0.242 N ATOM 28 H LIG 1 14.121 1.116 -0.979 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 10.551 0.350 2.686 0.00 0.00 +0.010 A ATOM 30 N LIG 1 12.131 1.196 -0.585 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 0.579 -1.360 -3.741 0.00 0.00 +0.096 C BRANCH 31 32 ATOM 32 C LIG 1 -0.774 -1.601 -4.418 0.00 0.00 +0.009 C BRANCH 32 33 ATOM 33 C LIG 1 -1.858 -0.581 -4.051 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -2.367 -0.695 -2.615 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 -3.539 0.263 -2.376 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 -4.128 0.093 -0.974 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C LIG 1 -5.379 0.948 -0.740 0.00 0.00 +0.002 C BRANCH 37 38 ATOM 38 C LIG 1 -5.166 2.466 -0.805 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 -4.218 3.022 0.259 0.00 0.00 +0.104 C BRANCH 39 42 ATOM 40 O LIG 1 -5.980 4.819 1.565 0.00 0.00 -0.272 OA ATOM 41 C LIG 1 -5.676 3.761 2.109 0.00 0.00 +0.251 C ATOM 42 N LIG 1 -4.751 2.873 1.597 0.00 0.00 -0.313 N ATOM 43 H LIG 1 -4.719 1.953 2.027 0.00 0.00 +0.149 HD BRANCH 41 44 ATOM 44 C LIG 1 -6.292 3.324 3.442 0.00 0.00 +0.324 C BRANCH 44 45 ATOM 45 O LIG 1 -6.514 1.923 3.563 0.00 0.00 -0.483 OA BRANCH 45 46 ATOM 46 C LIG 1 -7.470 1.356 2.766 0.00 0.00 +0.122 A ATOM 47 C LIG 1 -8.356 2.030 1.929 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -9.263 1.316 1.126 0.00 0.00 -0.022 A ATOM 49 C LIG 1 -10.237 2.070 0.261 0.00 0.00 +0.038 C ATOM 50 C LIG 1 -11.546 1.302 0.249 0.00 0.00 +0.024 C ATOM 51 C LIG 1 -11.312 -0.100 -0.292 0.00 0.00 +0.114 C ATOM 52 N LIG 1 -10.133 -0.795 0.232 0.00 0.00 -0.270 N ATOM 53 C LIG 1 -9.934 -2.084 -0.287 0.00 0.00 +0.234 C ATOM 54 O LIG 1 -10.879 -2.724 -0.762 0.00 0.00 -0.274 OA ATOM 55 C LIG 1 -9.253 -0.091 1.111 0.00 0.00 +0.040 A ATOM 56 C LIG 1 -8.412 -0.751 2.014 0.00 0.00 +0.027 A ATOM 57 C LIG 1 -7.526 -0.035 2.826 0.00 0.00 +0.047 A BRANCH 53 58 ATOM 58 C LIG 1 -8.513 -2.635 -0.335 0.00 0.00 +0.204 C ATOM 59 CL LIG 1 -8.234 -3.478 -1.883 0.00 0.00 -0.116 Cl ENDBRANCH 53 58 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 17