REMARK Name = BDB023614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.341 -0.322 1.081 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.311 0.458 1.638 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.002 0.186 1.263 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.232 0.845 1.709 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.281 0.224 1.060 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.836 -0.849 0.172 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.257 1.734 2.539 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.344 -0.818 0.366 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.652 -1.572 -0.207 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.359 -2.543 -1.078 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.983 -1.334 0.147 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.230 -0.584 -1.293 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.075 -1.464 -1.999 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.445 -1.206 -3.322 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.980 -0.062 -3.962 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.461 0.273 -5.576 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.142 0.824 -3.294 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.769 0.565 -1.971 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.829 -0.121 1.427 0.00 0.00 +0.116 C BRANCH 19 20 ATOM 20 C LIG 1 4.605 0.410 0.213 0.00 0.00 -0.005 A ATOM 21 C LIG 1 5.593 -0.279 -0.391 0.00 0.00 +0.077 A ATOM 22 C LIG 1 6.325 0.266 -1.567 0.00 0.00 +0.251 A ATOM 23 O LIG 1 7.212 -0.407 -2.087 0.00 0.00 -0.268 OA ATOM 24 N LIG 1 5.930 1.530 -1.995 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.598 2.133 -3.138 0.00 0.00 +0.152 C ATOM 26 C LIG 1 4.916 2.231 -1.368 0.00 0.00 +0.089 A ATOM 27 C LIG 1 4.261 1.723 -0.315 0.00 0.00 +0.024 A ENDBRANCH 19 20 BRANCH 19 29 ATOM 28 C LIG 1 5.542 0.809 3.135 0.00 0.00 +0.007 C ATOM 29 C LIG 1 4.082 0.752 2.690 0.00 0.00 +0.041 C ENDBRANCH 19 29 BRANCH 19 30 ATOM 30 O LIG 1 4.312 -1.437 1.759 0.00 0.00 -0.379 OA ATOM 31 H LIG 1 3.756 -1.770 2.485 0.00 0.00 +0.211 HD ENDBRANCH 19 30 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -2.423 -2.086 0.601 0.00 0.00 -0.342 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.242 -2.508 1.960 0.00 0.00 +0.149 C ATOM 34 C LIG 1 -1.225 -3.648 2.069 0.00 0.00 +0.191 C ATOM 35 O LIG 1 -1.939 -4.894 1.867 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -3.342 -4.596 1.791 0.00 0.00 +0.162 C ATOM 37 C LIG 1 -3.524 -3.208 2.384 0.00 0.00 +0.062 C ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 38 ATOM 38 C LIG 1 -3.673 0.607 1.235 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 -4.194 1.553 0.172 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -3.512 2.710 -0.036 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 -3.988 3.562 -0.977 0.00 0.00 +0.130 A ATOM 42 C LIG 1 -5.121 3.319 -1.736 0.00 0.00 +0.070 A ATOM 43 C LIG 1 -5.815 2.132 -1.510 0.00 0.00 +0.022 A ATOM 44 C LIG 1 -5.351 1.240 -0.543 0.00 0.00 +0.026 A BRANCH 42 45 ATOM 45 C LIG 1 -5.559 4.260 -2.717 0.00 0.00 +0.101 C ATOM 46 N LIG 1 -5.915 5.022 -3.517 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10