REMARK Name = BDB025702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.056 -1.091 0.070 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.570 0.228 -0.080 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.806 0.473 -0.154 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.740 -0.577 -0.076 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.230 -1.877 0.073 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.066 -2.923 0.164 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.138 -2.138 0.145 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.135 -4.438 -0.597 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.949 -3.150 -0.786 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.893 -3.025 0.353 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.245 -2.717 -0.121 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.455 -2.039 1.377 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.940 -2.497 2.757 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.920 -1.825 1.426 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.451 -1.293 0.133 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.033 -1.925 -1.070 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.186 -0.314 -0.146 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.799 0.760 0.469 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.123 1.030 0.416 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.907 0.196 -0.285 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.413 -0.880 -0.917 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.082 -1.108 -0.833 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.282 0.437 -0.329 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.959 -0.186 -1.476 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.473 0.062 -1.390 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.776 1.462 -1.281 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.171 2.001 -0.095 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.643 1.847 -0.117 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.558 1.236 -0.138 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.496 0.844 -0.061 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.379 2.587 -0.300 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -0.329 3.191 -0.468 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.635 3.373 -0.323 0.00 0.00 +0.051 A ATOM 34 C LIG 1 -3.529 3.410 0.763 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -4.703 4.178 0.638 0.00 0.00 +0.016 A ATOM 36 C LIG 1 -4.959 4.905 -0.527 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -4.044 4.875 -1.572 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -4.290 5.579 -2.683 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -2.883 4.121 -1.481 0.00 0.00 +0.052 A BRANCH 34 40 ATOM 40 C LIG 1 -3.262 2.653 2.039 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.036 3.076 3.079 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.536 1.326 1.904 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.981 2.744 2.478 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6