REMARK Name = BDB025992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.471 -0.466 0.684 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.667 0.653 0.331 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.703 0.501 0.076 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.331 -0.746 0.206 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.543 -1.825 0.622 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.089 -3.037 0.816 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.826 -1.690 0.859 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.693 -2.242 -1.609 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.528 -1.235 -0.808 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.328 -1.782 0.305 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.287 -2.803 -0.090 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.571 -2.084 1.536 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.939 -3.482 1.597 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.567 -0.966 1.957 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.849 -0.317 0.849 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.654 -0.035 -0.358 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.783 -0.882 -0.048 0.00 0.00 -0.038 C ATOM 18 C LIG 1 3.704 0.207 0.444 0.00 0.00 +0.054 C ATOM 19 C LIG 1 5.160 -0.264 0.552 0.00 0.00 +0.113 C ATOM 20 N LIG 1 5.549 -0.971 -0.667 0.00 0.00 -0.296 N ATOM 21 C LIG 1 4.750 -2.136 -1.034 0.00 0.00 +0.135 C ATOM 22 C LIG 1 3.292 -1.931 -0.721 0.00 0.00 -0.004 C BRANCH 20 23 ATOM 23 C LIG 1 6.918 -1.162 -0.836 0.00 0.00 +0.218 A ATOM 24 N LIG 1 7.782 -0.394 -0.147 0.00 0.00 -0.221 NA ATOM 25 C LIG 1 9.105 -0.571 -0.356 0.00 0.00 +0.134 A ATOM 26 C LIG 1 9.614 -1.494 -1.232 0.00 0.00 +0.088 A ATOM 27 C LIG 1 8.675 -2.240 -1.893 0.00 0.00 +0.134 A ATOM 28 N LIG 1 7.344 -2.094 -1.712 0.00 0.00 -0.221 NA BRANCH 26 29 ATOM 29 C LIG 1 11.010 -1.664 -1.437 0.00 0.00 +0.102 C ATOM 30 N LIG 1 12.149 -1.806 -1.602 0.00 0.00 -0.191 NA ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.315 1.911 0.333 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.282 1.846 0.637 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.774 3.149 0.093 0.00 0.00 +0.250 C ATOM 34 O LIG 1 0.373 3.428 -0.227 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.763 4.242 0.303 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -2.718 4.665 -0.713 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -3.570 5.672 -0.435 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -3.541 6.344 0.888 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -4.317 7.252 1.155 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -2.600 5.877 1.774 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -2.570 6.347 2.672 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -1.725 4.857 1.495 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.709 3.969 -2.038 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.063 2.665 -1.913 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.499 4.005 -2.642 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.595 4.517 -2.912 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7