REMARK Name = BDB022600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.930 -0.482 0.781 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.584 0.842 0.425 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.251 1.257 0.455 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.227 0.369 0.829 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.581 -0.947 1.172 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.914 -1.369 1.148 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -7.260 -0.706 1.474 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -6.282 -1.802 1.917 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -6.424 -2.950 0.980 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -6.777 -4.169 1.711 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.215 -3.141 0.132 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -5.542 -4.005 -1.093 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -4.606 -1.798 -0.370 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -4.295 -0.856 0.733 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.838 -1.246 2.049 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.181 0.801 0.845 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.597 1.943 1.547 0.00 0.00 +0.134 A ATOM 18 F LIG 1 0.713 2.663 2.253 0.00 0.00 -0.205 F ATOM 19 C LIG 1 2.925 2.357 1.551 0.00 0.00 +0.078 A ATOM 20 C LIG 1 3.872 1.624 0.846 0.00 0.00 +0.138 A ATOM 21 F LIG 1 5.141 2.059 0.866 0.00 0.00 -0.205 F ATOM 22 C LIG 1 3.513 0.476 0.138 0.00 0.00 +0.073 A ATOM 23 C LIG 1 2.164 0.076 0.142 0.00 0.00 +0.027 A BRANCH 22 24 ATOM 24 C LIG 1 4.490 -0.353 -0.627 0.00 0.00 +0.247 C ATOM 25 N LIG 1 5.814 0.033 -0.593 0.00 0.00 -0.306 N ATOM 26 H LIG 1 6.021 0.926 -0.161 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 4.082 -1.331 -1.245 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 6.904 -0.585 -1.371 0.00 0.00 +0.030 C ATOM 29 C LIG 1 6.660 -0.295 -2.870 0.00 0.00 +0.031 C ATOM 30 C LIG 1 6.957 -2.107 -1.177 0.00 0.00 +0.031 C BRANCH 28 31 ATOM 31 C LIG 1 8.261 0.100 -0.991 0.00 0.00 +0.031 C BRANCH 31 32 ATOM 32 C LIG 1 8.938 -0.112 0.403 0.00 0.00 -0.036 C ATOM 33 C LIG 1 9.641 -1.478 0.503 0.00 0.00 +0.010 C ATOM 34 C LIG 1 7.972 0.047 1.585 0.00 0.00 +0.010 C ATOM 35 C LIG 1 10.036 0.970 0.543 0.00 0.00 +0.010 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 22 24 ENDBRANCH 4 16 BRANCH 2 36 ATOM 36 N LIG 1 -3.666 1.664 0.047 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -4.549 1.156 0.084 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -3.645 2.981 -0.332 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -2.682 3.734 -0.392 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -5.006 3.494 -0.651 0.00 0.00 +0.065 A ATOM 41 C LIG 1 -5.761 3.107 -1.838 0.00 0.00 +0.073 A ATOM 42 C LIG 1 -6.988 3.631 -2.034 0.00 0.00 +0.083 A ATOM 43 C LIG 1 -7.568 4.590 -1.061 0.00 0.00 +0.249 A ATOM 44 O LIG 1 -8.686 5.060 -1.224 0.00 0.00 -0.268 OA ATOM 45 N LIG 1 -6.772 4.904 0.013 0.00 0.00 -0.328 N ATOM 46 H LIG 1 -7.160 5.572 0.669 0.00 0.00 +0.168 HD ATOM 47 C LIG 1 -5.520 4.379 0.218 0.00 0.00 +0.099 A BRANCH 41 48 ATOM 48 C LIG 1 -5.134 2.167 -2.820 0.00 0.00 +0.418 C ATOM 49 F LIG 1 -5.871 2.046 -3.956 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.021 0.915 -2.308 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -3.898 2.562 -3.205 0.00 0.00 -0.166 F ENDBRANCH 41 48 ENDBRANCH 38 40 ENDBRANCH 2 36 TORSDOF 9