REMARK Name = BDB063550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.760 -3.599 -2.766 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -1.386 -2.494 -2.054 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.593 -1.634 -1.239 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.201 -0.567 -0.560 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.408 0.282 0.240 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.978 0.111 0.370 0.00 0.00 +0.033 A ATOM 7 C LIG 1 1.554 -0.975 -0.283 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.655 -0.344 -0.689 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -3.203 0.749 -0.004 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -3.652 1.357 -0.699 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -4.224 0.494 1.045 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -5.586 0.022 0.479 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -5.484 -1.212 -0.417 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -4.751 -0.985 -1.628 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -6.426 -0.284 1.510 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.189 1.022 -0.222 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -3.385 -1.175 -1.456 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.787 -1.829 -1.085 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -2.757 -2.319 -2.192 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -3.473 -3.064 -2.863 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -4.247 1.740 1.910 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.496 2.380 2.470 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.723 3.075 1.384 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 1.691 0.974 1.225 0.00 0.00 -0.298 N ATOM 25 H LIG 1 1.146 1.786 1.502 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 3.077 1.280 1.275 0.00 0.00 +0.147 A ATOM 27 C LIG 1 3.550 2.079 2.309 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 2.530 2.771 3.509 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 4.903 2.314 2.327 0.00 0.00 +0.137 A ATOM 30 N LIG 1 5.758 1.817 1.413 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 5.234 1.050 0.444 0.00 0.00 +0.220 A ATOM 32 N LIG 1 3.922 0.767 0.356 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 6.090 0.533 -0.530 0.00 0.00 -0.294 N ATOM 34 C LIG 1 5.858 -0.671 -1.270 0.00 0.00 +0.146 C ATOM 35 C LIG 1 7.370 -0.690 -1.558 0.00 0.00 +0.200 C ATOM 36 F LIG 1 7.986 -1.892 -1.472 0.00 0.00 -0.242 F ATOM 37 C LIG 1 7.474 0.227 -0.327 0.00 0.00 +0.146 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 4