REMARK Name = BDB025972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.045 -1.024 -0.469 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.496 0.222 -0.087 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.843 0.321 0.298 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.679 -0.814 0.305 0.00 0.00 +0.039 A ATOM 5 C LIG 1 1.117 -2.037 -0.091 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.868 -3.148 -0.141 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.220 -2.149 -0.473 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.415 -1.984 -3.936 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.120 -1.215 -2.639 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.094 -1.414 -1.540 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.477 -1.629 -1.933 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.622 -2.271 -0.439 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.582 -3.768 -0.786 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.250 -1.797 0.147 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.411 -1.067 -0.837 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.634 -1.477 -2.234 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.082 -0.719 0.721 0.00 0.00 +0.096 A ATOM 18 N LIG 1 3.533 -1.668 1.562 0.00 0.00 -0.147 NA ATOM 19 N LIG 1 4.843 -1.640 2.018 0.00 0.00 -0.134 NA ATOM 20 C LIG 1 5.702 -0.664 1.657 0.00 0.00 +0.144 A ATOM 21 C LIG 1 5.252 0.311 0.775 0.00 0.00 +0.047 A ATOM 22 C LIG 1 3.935 0.293 0.308 0.00 0.00 +0.033 A BRANCH 20 23 ATOM 23 N LIG 1 7.016 -0.673 2.120 0.00 0.00 -0.309 N ATOM 24 C LIG 1 7.647 0.602 2.504 0.00 0.00 +0.134 C ATOM 25 C LIG 1 8.229 0.521 3.926 0.00 0.00 +0.178 C ATOM 26 O LIG 1 9.186 -0.533 4.096 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.866 -1.719 3.349 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.384 -1.829 2.955 0.00 0.00 +0.134 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.391 1.311 -0.138 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.317 1.021 -0.452 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.135 2.636 0.101 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.069 3.149 0.414 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.336 3.495 -0.106 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.387 4.520 -1.144 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -3.501 5.269 -1.277 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.661 5.066 -0.375 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.677 5.739 -0.486 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.516 4.081 0.570 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.310 3.946 1.188 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.387 3.314 0.712 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -1.214 4.674 -2.064 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -0.150 5.257 -1.464 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.518 5.454 -3.137 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.802 3.486 -2.575 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6