REMARK Name = BDB037853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.500 -2.153 -0.297 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.180 -1.065 0.271 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.615 0.188 0.431 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.643 1.039 0.903 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.776 0.337 1.062 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.806 0.484 0.071 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.589 -0.840 0.260 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.460 -0.948 0.768 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.889 -1.992 -0.505 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.550 -2.755 -1.221 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.458 -1.932 1.176 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -4.413 -2.327 0.050 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -5.515 -3.248 0.568 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -5.162 -3.957 1.755 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -3.798 -4.353 1.793 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -2.917 -3.125 1.978 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 7 17 ATOM 17 N LIG 1 2.989 -0.785 -0.160 0.00 0.00 -0.299 N ATOM 18 H LIG 1 3.215 -1.266 -1.022 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 3.940 -0.107 0.560 0.00 0.00 +0.245 C ATOM 20 O LIG 1 3.679 0.535 1.570 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 5.333 -0.151 0.037 0.00 0.00 +0.037 A ATOM 22 C LIG 1 6.190 0.914 0.348 0.00 0.00 +0.025 A ATOM 23 C LIG 1 7.514 0.932 -0.119 0.00 0.00 +0.056 A ATOM 24 C LIG 1 7.975 -0.149 -0.886 0.00 0.00 +0.012 A ATOM 25 C LIG 1 7.130 -1.219 -1.186 0.00 0.00 +0.001 A ATOM 26 C LIG 1 5.812 -1.224 -0.725 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 8.431 2.076 0.235 0.00 0.00 +0.417 C ATOM 28 F LIG 1 9.461 2.227 -0.645 0.00 0.00 -0.166 F ATOM 29 F LIG 1 7.794 3.280 0.265 0.00 0.00 -0.166 F ATOM 30 F LIG 1 9.006 1.922 1.458 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 7 17 BRANCH 4 31 ATOM 31 C LIG 1 -1.530 2.473 1.242 0.00 0.00 +0.268 C ATOM 32 N LIG 1 -2.611 3.328 0.965 0.00 0.00 -0.280 N ATOM 33 O LIG 1 -0.493 2.913 1.743 0.00 0.00 -0.268 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.837 2.918 0.324 0.00 0.00 +0.078 C ATOM 35 C LIG 1 -4.499 3.749 -0.749 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -3.848 2.453 -1.112 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -2.580 4.652 1.584 0.00 0.00 +0.227 C BRANCH 37 38 ATOM 38 C LIG 1 -3.179 4.651 2.931 0.00 0.00 +0.082 C ATOM 39 N LIG 1 -3.673 4.669 3.982 0.00 0.00 -0.195 NA ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 4 31 BRANCH 6 40 ATOM 40 C LIG 1 0.935 1.027 -1.347 0.00 0.00 -0.001 C ATOM 41 C LIG 1 2.076 1.940 -1.724 0.00 0.00 +0.004 C ATOM 42 C LIG 1 0.682 2.488 -1.636 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 -1.528 -2.889 -2.421 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -1.121 -3.267 -1.004 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 10