REMARK Name = BDB041006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.146 -2.233 -1.050 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.985 -2.031 -0.282 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.608 -0.817 0.259 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.729 -0.984 0.679 0.00 0.00 +0.085 A ATOM 5 N LIG 1 1.157 -2.231 0.428 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.473 0.388 0.218 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.385 0.310 -1.016 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.026 -2.918 0.100 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.945 -1.104 -1.325 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.036 -1.194 -1.904 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.155 0.452 1.581 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.813 1.504 2.455 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.412 1.617 3.711 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.360 0.684 4.104 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.937 0.792 5.307 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.722 -0.360 3.263 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -3.125 -0.476 2.005 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.006 -4.319 0.325 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.191 -5.056 0.192 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.189 -6.430 0.440 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.017 -7.065 0.846 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.152 -6.325 1.025 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.157 -4.951 0.776 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.501 1.262 -1.003 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.388 0.895 -1.336 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.284 2.620 -1.027 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.162 3.114 -0.998 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.491 3.484 -1.123 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.742 3.066 -0.648 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.862 3.912 -0.748 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.704 5.188 -1.311 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.456 5.611 -1.770 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.352 4.764 -1.673 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.203 3.469 -0.215 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.254 4.048 -0.860 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.360 3.765 1.103 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.397 2.124 -0.324 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.769 -4.130 -1.329 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.479 -3.456 -1.785 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.669 0.025 1.272 0.00 0.00 +0.164 C BRANCH 40 41 ATOM 41 N LIG 1 2.946 -0.066 0.527 0.00 0.00 -0.171 NA ATOM 42 H LIG 1 3.161 -1.063 0.411 0.00 0.00 +0.150 HD BRANCH 41 43 ATOM 43 S LIG 1 4.219 0.673 1.322 0.00 0.00 +0.114 S ATOM 44 O LIG 1 4.655 -0.268 2.319 0.00 0.00 -0.138 OA ATOM 45 O LIG 1 3.810 2.022 1.623 0.00 0.00 -0.138 OA BRANCH 43 46 ATOM 46 N LIG 1 5.247 0.715 0.043 0.00 0.00 -0.141 N ATOM 47 H LIG 1 4.851 1.166 -0.772 0.00 0.00 +0.181 HD ATOM 48 C LIG 1 6.607 0.949 0.206 0.00 0.00 +0.421 C ATOM 49 O LIG 1 7.210 0.827 1.256 0.00 0.00 -0.225 OA BRANCH 48 50 ATOM 50 O LIG 1 7.152 1.342 -0.972 0.00 0.00 -0.444 OA BRANCH 50 51 ATOM 51 C LIG 1 8.566 1.655 -1.067 0.00 0.00 +0.107 C ATOM 52 C LIG 1 9.433 0.430 -0.757 0.00 0.00 +0.055 C ATOM 53 C LIG 1 8.932 2.856 -0.187 0.00 0.00 +0.055 C ATOM 54 C LIG 1 8.779 2.045 -2.538 0.00 0.00 +0.055 C ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 12