REMARK Name = BDB037379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.128 -1.962 -1.037 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.835 -1.238 -0.059 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.256 -0.341 0.823 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.217 -0.178 1.837 0.00 0.00 +0.093 A ATOM 5 N LIG 1 -3.364 -0.800 1.550 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.155 0.094 0.689 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.970 -1.075 0.112 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.192 -1.238 0.272 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.276 -1.810 -1.066 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.975 -2.325 -1.948 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.149 1.378 -0.136 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.632 2.558 0.465 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.677 3.763 -0.240 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.248 3.800 -1.557 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.294 4.953 -2.238 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.223 2.655 -2.182 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.271 1.448 -1.478 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.346 -1.468 -0.520 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.345 -1.164 -1.885 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.497 -1.366 -2.646 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.658 -1.850 -2.043 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.676 -2.114 -0.674 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.527 -1.910 0.092 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.337 -0.721 -0.279 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.564 -0.819 -1.262 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.271 -0.301 0.635 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.011 -0.142 1.823 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.634 -0.009 0.116 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.412 0.937 0.798 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.707 1.255 0.354 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.216 0.596 -0.774 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.450 -0.358 -1.447 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.162 -0.663 -1.003 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.534 2.270 1.105 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.830 3.392 1.423 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.624 2.700 0.408 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.013 1.779 2.282 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 -2.067 0.613 3.205 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -2.106 -0.273 4.445 0.00 0.00 +0.035 C ATOM 40 C LIG 1 -0.840 0.423 4.068 0.00 0.00 +0.035 C BRANCH 38 41 ATOM 41 N LIG 1 -2.898 1.842 3.282 0.00 0.00 -0.271 N ATOM 42 H LIG 1 -3.842 1.652 2.922 0.00 0.00 +0.159 HD BRANCH 41 43 ATOM 43 C LIG 1 -2.248 2.929 2.858 0.00 0.00 +0.167 C ATOM 44 N LIG 1 -1.697 3.886 2.511 0.00 0.00 -0.174 NA ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 4 38 BRANCH 1 46 ATOM 45 C LIG 1 -1.648 -2.756 -3.362 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.679 -3.039 -1.864 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9