REMARK Name = BDB041782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.502 -0.370 -0.909 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.791 -0.751 -0.142 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.996 0.033 -0.721 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.039 -0.555 -1.026 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.849 1.433 -0.818 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.531 1.918 -0.832 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.064 3.228 -0.793 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.812 3.292 -1.326 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.384 2.023 -1.359 0.00 0.00 +0.066 A ATOM 10 C LIG 1 1.006 1.733 -1.800 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.410 1.122 -0.982 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.311 -0.968 1.656 0.00 0.00 -0.030 A ATOM 13 C LIG 1 0.126 -0.504 1.066 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.228 -0.870 -0.245 0.00 0.00 -0.037 A ATOM 15 C LIG 1 0.626 -1.735 -0.950 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.809 -2.198 -0.373 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.154 -1.810 0.921 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 1.707 -0.512 3.038 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 4.019 0.294 3.246 0.00 0.00 +0.241 C ATOM 20 N LIG 1 2.701 0.533 2.932 0.00 0.00 -0.307 N ATOM 21 H LIG 1 2.501 1.281 2.281 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.429 -0.691 3.852 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 4.707 2.631 2.925 0.00 0.00 +0.019 C ATOM 24 C LIG 1 4.956 1.326 2.714 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 6.197 0.795 2.045 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 5.937 0.180 0.730 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 7.131 -0.525 0.217 0.00 0.00 +0.113 C ATOM 28 C LIG 1 7.931 0.296 -0.808 0.00 0.00 +0.175 C ATOM 29 O LIG 1 7.162 0.663 -1.964 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 5.752 0.728 -1.703 0.00 0.00 +0.175 C ATOM 31 C LIG 1 5.440 1.161 -0.262 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 32 ATOM 32 C LIG 1 -2.622 4.383 -0.178 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -2.139 5.652 -0.530 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -2.659 6.795 0.082 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.643 6.677 1.062 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.106 5.418 1.437 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.590 4.270 0.830 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.088 -2.188 -0.221 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -3.822 -2.445 -0.873 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.861 -3.016 0.857 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.353 -2.636 1.906 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.301 -4.432 0.705 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -3.408 -5.046 -0.550 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -3.813 -6.388 -0.657 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -4.090 -7.111 0.513 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -3.967 -6.508 1.765 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.570 -5.174 1.861 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -3.898 -7.062 -2.006 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -4.929 -7.946 -2.096 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.073 -6.183 -3.033 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -2.770 -7.765 -2.306 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.990 2.183 -1.359 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.055 2.113 -2.879 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11