REMARK Name = BDB041735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.447 -1.991 -0.680 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.205 -1.922 -0.042 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.271 -0.936 -0.268 0.00 0.00 +0.022 A ATOM 4 C LIG 1 0.903 -1.401 0.342 0.00 0.00 +0.141 A ATOM 5 N LIG 1 0.731 -2.585 0.932 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.540 0.283 -1.070 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.062 0.460 -1.298 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.617 -2.791 0.879 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.856 -0.868 -1.424 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.924 -0.871 -2.052 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.269 0.134 -2.363 0.00 0.00 -0.033 A ATOM 12 C LIG 1 1.308 1.035 -2.706 0.00 0.00 -0.026 A ATOM 13 C LIG 1 2.023 0.844 -3.910 0.00 0.00 +0.005 A ATOM 14 C LIG 1 1.717 -0.201 -4.778 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.691 -1.077 -4.458 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.023 -0.911 -3.270 0.00 0.00 +0.004 A BRANCH 12 17 ATOM 17 C LIG 1 1.761 2.179 -1.824 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 N LIG 1 2.777 1.725 -0.900 0.00 0.00 -0.308 N ATOM 19 H LIG 1 3.366 0.961 -1.209 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 3.276 2.575 0.049 0.00 0.00 +0.237 C ATOM 21 O LIG 1 2.808 3.667 0.335 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 4.542 2.128 0.683 0.00 0.00 +0.064 C ATOM 23 C LIG 1 4.849 0.848 0.950 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 6.141 0.433 1.597 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 6.911 -0.579 0.872 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 7.306 -0.153 -0.469 0.00 0.00 +0.104 C ATOM 27 C LIG 1 6.273 -1.895 0.858 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -1.214 -3.672 1.820 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.518 -3.453 2.286 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.085 -4.333 3.213 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.350 -5.418 3.688 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.037 -5.614 3.260 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -0.464 -4.739 2.333 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.753 1.230 -0.249 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.685 0.914 -0.010 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.499 2.576 -0.091 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -1.614 3.161 -0.703 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.389 3.320 0.844 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -3.504 4.709 0.690 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.331 5.461 1.542 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -5.045 4.797 2.551 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -4.922 3.416 2.718 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -4.093 2.678 1.872 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -4.464 6.951 1.344 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -5.017 7.587 2.413 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.250 7.265 0.277 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.270 7.566 1.124 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -2.788 -3.893 -2.238 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -3.181 -3.240 -0.919 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 11