REMARK Name = BDB063549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.094 -4.258 1.430 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -0.937 -3.100 1.168 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.348 -1.854 0.818 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.171 -0.750 0.549 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.570 0.442 0.082 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.818 0.577 -0.082 0.00 0.00 +0.033 A ATOM 7 C LIG 1 1.614 -0.505 0.280 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.645 -0.850 0.739 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -3.370 0.353 0.698 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -2.817 1.117 1.083 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -4.769 0.470 1.157 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -5.762 -0.320 0.278 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -5.306 -1.744 -0.003 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -4.549 -2.305 1.077 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -5.973 0.314 -0.911 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.976 -0.356 0.901 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -3.180 -2.074 0.959 0.00 0.00 +0.207 A ATOM 18 C LIG 1 1.042 -1.709 0.705 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -2.312 -3.282 1.172 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -2.845 -4.378 1.356 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.106 1.947 1.171 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -4.619 2.834 2.294 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -6.082 2.506 2.177 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 1.337 1.818 -0.501 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.621 2.445 -0.858 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 2.591 2.138 -1.087 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.916 3.475 -1.283 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.851 4.771 -0.903 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 4.155 3.727 -1.823 0.00 0.00 +0.137 A ATOM 30 N LIG 1 5.032 2.762 -2.157 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.651 1.494 -1.939 0.00 0.00 +0.220 A ATOM 32 N LIG 1 3.462 1.160 -1.410 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 5.532 0.467 -2.291 0.00 0.00 -0.297 N ATOM 34 C LIG 1 6.960 0.578 -2.308 0.00 0.00 +0.128 C ATOM 35 C LIG 1 6.988 -0.960 -2.262 0.00 0.00 +0.126 C ATOM 36 C LIG 1 5.569 -0.829 -1.683 0.00 0.00 +0.128 C BRANCH 35 37 ATOM 37 C LIG 1 7.968 -1.541 -1.382 0.00 0.00 +0.069 C ATOM 38 N LIG 1 8.756 -2.012 -0.672 0.00 0.00 -0.196 NA ENDBRANCH 35 37 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5