REMARK Name = BDB041579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.561 -0.994 0.752 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.436 -0.809 1.709 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.403 -0.402 2.854 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.701 -1.198 1.072 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.975 -1.193 1.610 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.039 -1.607 0.795 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.773 -2.022 -0.533 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.470 -2.013 -1.070 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.439 -1.594 -0.235 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.026 -1.475 -0.507 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.242 -0.649 0.143 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -2.865 -0.896 -0.058 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -1.934 -0.760 0.976 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -2.326 -0.405 2.209 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -3.625 -0.198 2.454 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -4.592 -0.316 1.464 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -5.365 -0.805 -1.059 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.809 -0.293 -0.751 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -7.201 -1.618 -0.304 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.088 -2.190 -1.054 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -4.779 -0.293 -2.388 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -6.071 2.200 -3.768 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -6.237 0.825 -4.154 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.689 -0.288 -3.566 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.072 -1.348 -4.249 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -6.891 -0.932 -5.269 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -6.981 0.374 -5.200 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -3.941 0.099 3.784 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -3.017 0.061 4.232 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.568 1.409 3.977 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -4.953 1.618 5.441 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -3.780 1.899 6.276 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -2.861 2.141 6.941 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 2.194 -2.442 -2.486 0.00 0.00 +0.418 C ATOM 35 F LIG 1 3.314 -2.704 -3.212 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.431 -3.567 -2.542 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.506 -1.494 -3.183 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 5.453 -1.611 1.341 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 6.245 -0.409 1.095 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 6.706 -0.209 -0.282 0.00 0.00 +0.094 C ATOM 41 C LIG 1 7.456 1.147 -0.413 0.00 0.00 +0.012 C ATOM 42 C LIG 1 8.089 1.636 0.945 0.00 0.00 +0.052 C ATOM 43 C LIG 1 6.621 2.022 1.315 0.00 0.00 +0.125 C ATOM 44 F LIG 1 6.455 3.062 2.159 0.00 0.00 -0.241 F ATOM 45 C LIG 1 6.448 2.327 -0.202 0.00 0.00 +0.052 C ATOM 46 C LIG 1 5.756 0.819 1.737 0.00 0.00 +0.125 C BRANCH 41 47 ATOM 47 C LIG 1 8.319 1.183 -1.664 0.00 0.00 +0.164 C BRANCH 47 48 ATOM 48 O LIG 1 8.904 2.466 -1.846 0.00 0.00 -0.394 OA ATOM 49 H LIG 1 9.633 2.555 -1.207 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 41 47 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 13