REMARK Name = BDB037418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.360 -2.733 0.263 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.399 -1.800 0.361 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.230 -0.430 0.348 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.467 0.100 0.776 0.00 0.00 +0.069 A ATOM 5 N LIG 1 -3.364 -0.873 0.976 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 0.074 0.219 0.065 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.217 -0.746 0.427 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.780 -1.984 0.443 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.941 -2.232 0.072 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.884 -2.966 -0.255 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.016 0.667 -1.393 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.145 2.042 -1.678 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.122 2.508 -2.994 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.026 1.605 -4.036 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.046 2.050 -5.299 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.147 0.244 -3.788 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.122 -0.225 -2.472 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.614 -3.001 -0.098 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.907 -3.175 0.416 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.752 -4.143 -0.128 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.322 -4.925 -1.199 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.051 -4.731 -1.738 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.199 -3.765 -1.198 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.525 -0.368 -0.116 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.072 -1.128 -0.508 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.150 0.797 0.260 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.635 1.616 1.014 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.520 1.021 -0.275 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.389 1.851 0.446 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.690 2.105 -0.019 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.109 1.507 -1.218 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.240 0.693 -1.947 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.946 0.454 -1.482 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.629 2.975 0.780 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.617 3.532 0.024 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.261 2.281 1.766 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.001 4.015 1.394 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.070 -4.538 1.903 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.472 -4.169 0.526 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.831 1.523 1.051 0.00 0.00 +0.061 C BRANCH 40 41 ATOM 41 C LIG 1 -2.540 1.921 2.503 0.00 0.00 +0.033 C BRANCH 41 42 ATOM 42 C LIG 1 -2.837 3.348 2.889 0.00 0.00 -0.019 C ATOM 43 C LIG 1 -3.349 4.312 2.108 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 -3.579 5.661 2.648 0.00 0.00 +0.329 C ATOM 45 O LIG 1 -3.366 6.055 3.778 0.00 0.00 -0.246 OA BRANCH 44 46 ATOM 46 O LIG 1 -4.081 6.458 1.692 0.00 0.00 -0.478 OA ATOM 47 H LIG 1 -4.197 7.319 2.147 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11