REMARK Name = BDB040981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.094 -2.645 1.101 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.050 -1.932 0.698 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.018 -0.779 -0.062 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.351 -0.573 -0.489 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.162 -1.529 -0.016 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.235 -0.031 -0.348 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.332 -0.489 0.636 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.401 -2.222 0.877 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.334 -2.026 0.831 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.401 -2.651 0.802 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.556 -0.237 -1.826 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.730 0.904 -2.635 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.050 0.784 -3.988 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.204 -0.478 -4.543 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.513 -0.596 -5.841 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.044 -1.621 -3.771 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.724 -1.504 -2.417 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.053 -2.983 1.885 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.452 -3.189 3.132 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.117 -3.921 4.118 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.390 -4.434 3.870 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.008 -4.201 2.643 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.349 -3.468 1.655 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.683 -0.060 0.264 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.377 -0.799 0.191 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.057 1.260 0.281 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.296 2.165 0.602 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.466 1.557 -0.095 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.058 2.723 0.411 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.380 3.058 0.079 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.104 2.202 -0.766 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.511 1.049 -1.286 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.194 0.728 -0.957 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.018 4.299 0.652 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.157 5.352 0.733 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.488 4.101 1.914 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.080 4.744 -0.077 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.775 -4.553 2.579 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.109 -4.103 1.284 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.887 0.501 -1.396 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 -2.631 1.842 -0.834 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 -2.852 2.895 -1.837 0.00 0.00 +0.085 C ATOM 43 C LIG 1 -4.194 3.610 -1.698 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -4.330 4.273 -0.328 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -3.541 3.536 0.752 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -3.389 2.054 0.414 0.00 0.00 +0.085 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8