REMARK Name = BDB025978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.492 -0.931 -0.672 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.800 0.242 -1.087 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.401 0.289 -1.036 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.357 -0.805 -0.578 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.345 -1.948 -0.182 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.321 -3.026 0.261 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.736 -2.020 -0.234 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.543 -0.295 2.696 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.887 -1.157 1.605 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.748 -2.304 1.184 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.057 -3.182 2.319 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.075 -3.058 0.084 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.977 -4.158 -0.501 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.622 -2.156 -1.106 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.896 -0.938 -0.703 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.551 -0.219 0.413 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.823 -0.736 -0.525 0.00 0.00 +0.021 A ATOM 18 C LIG 1 2.575 -1.171 0.546 0.00 0.00 +0.124 A ATOM 19 N LIG 1 3.922 -1.084 0.626 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 4.582 -0.541 -0.409 0.00 0.00 +0.218 A ATOM 21 N LIG 1 3.945 -0.105 -1.505 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 2.599 -0.212 -1.538 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 5.961 -0.456 -0.352 0.00 0.00 -0.295 N ATOM 24 C LIG 1 6.562 -0.631 0.976 0.00 0.00 +0.139 C ATOM 25 C LIG 1 8.077 -0.345 0.903 0.00 0.00 +0.133 C ATOM 26 C LIG 1 8.745 -0.553 2.255 0.00 0.00 +0.039 C ATOM 27 O LIG 1 8.370 1.000 0.480 0.00 0.00 -0.374 OA ATOM 28 C LIG 1 7.391 1.547 -0.419 0.00 0.00 +0.179 C ATOM 29 C LIG 1 6.643 0.489 -1.244 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -2.619 1.277 -1.589 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.584 0.971 -1.711 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.439 2.573 -1.955 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -3.363 3.206 -2.465 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.150 3.260 -1.717 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -0.756 3.795 -0.417 0.00 0.00 +0.073 A ATOM 36 C LIG 1 0.434 4.419 -0.300 0.00 0.00 +0.083 A ATOM 37 C LIG 1 1.329 4.571 -1.474 0.00 0.00 +0.249 A ATOM 38 O LIG 1 2.421 5.112 -1.374 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 0.848 4.072 -2.660 0.00 0.00 -0.328 N ATOM 40 H LIG 1 1.447 4.204 -3.468 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -0.365 3.443 -2.791 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -1.705 3.672 0.735 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -1.899 2.381 1.103 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.249 4.314 1.844 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.924 4.198 0.464 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 6