REMARK Name = BDB025828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.230 -0.969 0.784 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.903 0.408 0.739 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.433 0.821 0.724 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.483 -0.116 0.759 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.135 -1.474 0.805 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.091 -2.417 0.855 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.193 -1.901 0.816 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -2.748 -4.199 2.466 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.784 -3.085 2.267 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.655 -3.488 1.137 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.060 -3.578 1.523 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.494 -2.630 -0.052 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.029 -2.214 -0.284 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.590 -1.338 0.817 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.097 -1.690 2.164 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.890 0.328 0.746 0.00 0.00 -0.015 A ATOM 17 C LIG 1 3.825 -0.239 -0.139 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.166 0.185 -0.172 0.00 0.00 -0.033 A ATOM 19 C LIG 1 5.579 1.187 0.713 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.670 1.764 1.597 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.340 1.339 1.611 0.00 0.00 +0.008 A BRANCH 18 22 ATOM 22 C LIG 1 6.160 -0.465 -1.114 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 5.689 -0.539 -2.509 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 6.099 -1.799 -3.130 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C LIG 1 6.056 0.580 -3.416 0.00 0.00 +0.108 C ATOM 26 C LIG 1 5.814 1.981 -2.843 0.00 0.00 +0.181 C ATOM 27 O LIG 1 7.229 2.139 -2.538 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 7.537 0.986 -3.369 0.00 0.00 +0.181 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -2.006 1.288 0.689 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.888 0.777 0.664 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.002 2.658 0.684 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.033 3.401 0.777 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.376 3.241 0.628 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.311 3.048 -0.478 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.520 3.643 -0.427 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.906 4.482 0.734 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -7.008 5.009 0.797 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.952 4.620 1.711 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.204 5.211 2.495 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.715 4.026 1.663 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.891 2.227 -1.657 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -4.763 2.334 -2.695 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.675 2.577 -2.136 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.843 0.907 -1.341 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8