REMARK Name = BDB008693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.077 -1.457 -0.417 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.228 -0.481 0.085 0.00 0.00 -0.315 N ATOM 3 C LIG 1 1.068 -0.940 -0.048 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.925 -2.133 -0.739 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.947 -2.890 -1.159 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 3.136 -2.357 -0.862 0.00 0.00 +0.242 A ATOM 7 N LIG 1 3.371 -1.213 -0.175 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.341 -0.478 0.278 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.383 -2.446 -0.946 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.584 -1.157 -1.751 0.00 0.00 -0.047 A ATOM 11 C LIG 1 -3.189 -1.272 -1.675 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -2.538 -1.376 -0.436 0.00 0.00 +0.060 A ATOM 13 C LIG 1 -3.304 -1.422 0.738 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -4.693 -1.285 0.671 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -5.328 -1.152 -0.566 0.00 0.00 +0.007 A BRANCH 10 17 ATOM 16 C LIG 1 -5.216 0.425 -3.592 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -5.263 -1.010 -3.088 0.00 0.00 +0.032 C ENDBRANCH 10 17 BRANCH 13 18 ATOM 18 O LIG 1 -2.645 -1.535 1.937 0.00 0.00 -0.465 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.191 -2.539 2.799 0.00 0.00 +0.394 C BRANCH 19 20 ATOM 20 O LIG 1 -4.130 -2.010 3.735 0.00 0.00 -0.347 OA ATOM 21 C LIG 1 -3.509 -1.145 4.675 0.00 0.00 +0.198 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 C LIG 1 4.336 -3.129 -1.346 0.00 0.00 +0.375 C ATOM 23 O LIG 1 4.334 -4.197 -1.937 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 5.516 -2.524 -1.073 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 6.181 -3.135 -1.452 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 2.553 0.675 1.020 0.00 0.00 -0.324 N ATOM 27 H LIG 1 1.925 0.698 1.816 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 3.902 1.123 1.404 0.00 0.00 +0.072 C ATOM 29 C LIG 1 4.761 1.485 0.196 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 4.578 0.200 2.425 0.00 0.00 +0.009 C ATOM 31 C LIG 1 5.514 -0.978 2.022 0.00 0.00 +0.005 C ATOM 32 C LIG 1 6.327 -0.670 3.296 0.00 0.00 +0.001 C ATOM 33 C LIG 1 5.808 0.777 3.187 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 -0.652 0.833 0.550 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -0.926 1.780 -0.594 0.00 0.00 -0.028 A ATOM 36 C LIG 1 0.124 2.301 -1.363 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -0.138 3.165 -2.430 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.454 3.524 -2.752 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -2.502 3.018 -1.972 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -2.241 2.155 -0.905 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -1.728 4.467 -3.897 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -3.004 4.386 -4.370 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.543 5.771 -3.550 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.921 4.248 -4.973 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 13