REMARK Name = BDB041625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.821 -0.814 0.162 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.156 -0.230 -0.361 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.325 -1.068 0.229 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.279 -0.518 0.791 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.249 -2.470 0.054 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.982 -2.991 -0.260 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.608 -4.278 -0.641 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.273 -4.465 -0.417 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.790 -3.236 -0.227 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.807 -2.271 -0.148 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.740 0.602 0.024 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.455 0.008 0.469 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.543 -0.218 -0.398 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.399 0.139 -1.744 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.233 0.756 -2.194 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.823 1.000 -1.315 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.839 0.845 1.031 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.140 1.635 1.234 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.136 1.114 0.455 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.385 0.649 -0.406 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.002 1.922 2.418 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.547 2.135 -0.726 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.472 1.754 0.564 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.638 1.509 1.495 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.952 1.355 0.848 0.00 0.00 -0.295 NA ATOM 26 C LIG 1 9.046 1.426 1.836 0.00 0.00 +0.119 C ATOM 27 C LIG 1 10.230 0.958 0.985 0.00 0.00 +0.077 C ATOM 28 C LIG 1 11.445 0.559 1.802 0.00 0.00 +0.042 C ATOM 29 C LIG 1 9.642 -0.182 0.154 0.00 0.00 +0.051 C ATOM 30 C LIG 1 8.127 0.044 0.201 0.00 0.00 +0.087 C BRANCH 27 31 ATOM 31 O LIG 1 10.620 2.015 0.097 0.00 0.00 -0.388 OA ATOM 32 H LIG 1 9.781 2.380 -0.251 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -4.347 -5.291 -1.313 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -5.486 -4.975 -2.069 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -6.184 -5.984 -2.738 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.738 -7.306 -2.672 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.586 -7.621 -1.951 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -3.886 -6.617 -1.278 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -4.343 1.174 0.014 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -4.680 1.360 0.950 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.234 2.193 -0.903 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -3.918 2.025 -2.075 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.481 3.565 -0.395 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -3.712 4.610 -0.922 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -3.886 5.926 -0.467 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -4.867 6.179 0.506 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -5.643 5.139 1.024 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -5.455 3.832 0.574 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -3.053 7.045 -1.042 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -3.496 7.449 -2.264 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -3.039 8.161 -0.261 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -1.746 6.697 -1.211 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -6.326 -3.269 0.649 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -6.134 -3.465 2.148 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 12