REMARK Name = BDB009939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.497 -2.149 -0.572 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.538 -1.292 -0.051 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.617 -1.453 -0.790 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.284 -2.417 -1.725 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.131 -2.916 -2.638 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.361 -2.381 -2.520 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.777 -1.438 -1.651 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.902 -0.919 -0.768 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.015 -2.805 -1.609 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 6.797 -2.753 1.477 0.00 0.00 +0.065 C ATOM 11 C LIG 1 5.417 -2.585 0.913 0.00 0.00 +0.038 A ATOM 12 N LIG 1 4.383 -3.059 1.648 0.00 0.00 -0.259 NA ATOM 13 C LIG 1 3.140 -2.922 1.130 0.00 0.00 +0.122 A ATOM 14 C LIG 1 2.861 -2.294 -0.078 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.943 -1.830 -0.824 0.00 0.00 +0.015 A ATOM 16 C LIG 1 5.237 -1.973 -0.324 0.00 0.00 +0.024 A ENDBRANCH 1 14 BRANCH 6 17 ATOM 17 C LIG 1 -3.367 -2.912 -3.506 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.532 -2.564 -3.598 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.807 -3.857 -4.314 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -1.860 -3.989 -4.074 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.288 0.084 0.109 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.580 0.802 0.198 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.627 0.654 -0.045 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -3.666 1.652 -1.204 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.945 1.363 1.252 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.361 0.572 2.468 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.364 1.437 1.758 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 0.701 -0.433 1.117 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 0.846 1.036 0.782 0.00 0.00 -0.028 A ATOM 30 C LIG 1 0.302 1.986 1.662 0.00 0.00 +0.006 A ATOM 31 C LIG 1 0.422 3.353 1.404 0.00 0.00 +0.013 A ATOM 32 C LIG 1 1.112 3.806 0.272 0.00 0.00 +0.055 A ATOM 33 C LIG 1 1.669 2.861 -0.600 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.548 1.492 -0.342 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 1.224 5.284 -0.019 0.00 0.00 +0.417 C ATOM 36 F LIG 1 1.282 6.045 1.109 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.333 5.605 -0.742 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.163 5.749 -0.733 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9