REMARK Name = BDB025939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 -0.617 -0.755 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.511 0.568 -0.797 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.877 0.522 -0.618 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.544 -0.698 -0.396 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.757 -1.859 -0.352 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.330 -3.055 -0.147 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.628 -1.829 -0.522 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -4.257 -2.104 0.019 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -4.551 -1.905 -1.476 0.00 0.00 +0.202 C ATOM 10 F LIG 1 -4.830 -3.091 -2.076 0.00 0.00 -0.242 F ATOM 11 C LIG 1 -3.237 -1.345 -2.015 0.00 0.00 +0.143 C ATOM 12 N LIG 1 -2.683 -0.510 -0.925 0.00 0.00 -0.324 N ATOM 13 C LIG 1 -3.443 -0.821 0.315 0.00 0.00 +0.127 C BRANCH 8 14 ATOM 14 N LIG 1 -5.453 -2.284 0.876 0.00 0.00 -0.298 NA ATOM 15 C LIG 1 -6.245 -3.448 0.469 0.00 0.00 +0.105 C BRANCH 14 17 ATOM 16 C LIG 1 -4.229 -3.429 2.799 0.00 0.00 +0.020 C ATOM 17 C LIG 1 -5.154 -2.314 2.318 0.00 0.00 +0.081 C ENDBRANCH 14 17 ENDBRANCH 8 14 ENDBRANCH 1 12 BRANCH 4 18 ATOM 18 C LIG 1 3.003 -0.743 -0.216 0.00 0.00 +0.021 A ATOM 19 C LIG 1 3.641 -1.538 0.714 0.00 0.00 +0.124 A ATOM 20 N LIG 1 4.980 -1.591 0.899 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 5.752 -0.815 0.122 0.00 0.00 +0.218 A ATOM 22 N LIG 1 5.233 -0.009 -0.815 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 3.889 0.010 -0.961 0.00 0.00 +0.124 A BRANCH 21 24 ATOM 24 N LIG 1 7.122 -0.874 0.276 0.00 0.00 -0.295 N ATOM 25 C LIG 1 7.941 0.227 -0.238 0.00 0.00 +0.136 C ATOM 26 C LIG 1 8.811 0.807 0.890 0.00 0.00 +0.179 C ATOM 27 O LIG 1 9.682 -0.154 1.508 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 9.163 -1.494 1.482 0.00 0.00 +0.179 C ATOM 29 C LIG 1 7.629 -1.562 1.465 0.00 0.00 +0.136 C ENDBRANCH 21 24 ENDBRANCH 4 18 BRANCH 2 30 ATOM 30 N LIG 1 -1.239 1.757 -1.016 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.240 1.577 -1.093 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.760 3.034 -1.153 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.410 3.394 -1.168 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.847 4.034 -1.359 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -2.837 4.383 -0.346 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -3.770 5.314 -0.632 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.796 5.978 -1.959 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -4.650 6.811 -2.233 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -2.812 5.597 -2.835 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -2.816 6.065 -3.735 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -1.853 4.656 -2.549 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.765 3.725 0.997 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.119 2.417 0.925 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.609 4.296 1.897 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.527 3.780 1.541 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8