REMARK Name = BDB063547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.103 -3.045 1.301 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.518 -1.826 0.752 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.752 -1.663 0.081 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.154 -0.346 -0.492 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -1.380 0.770 -0.133 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -0.989 0.663 0.803 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -1.809 2.163 -0.354 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -1.870 2.532 -1.851 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -2.484 3.743 -1.989 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -0.615 2.692 -2.365 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -2.612 1.499 -2.688 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -3.662 0.847 -1.962 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -3.236 -0.306 -1.304 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -4.112 -1.510 -1.505 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -3.786 -2.671 -0.819 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -4.658 -3.826 -0.977 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -5.085 -1.425 -2.256 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -2.590 -2.780 -0.057 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -2.211 -3.993 0.539 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.995 -4.115 1.220 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -0.839 3.056 0.391 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -1.304 4.343 1.027 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -0.910 3.180 1.895 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 1.105 -3.220 2.007 0.00 0.00 -0.298 N ATOM 25 H LIG 1 1.337 -4.199 2.147 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 3.458 -0.533 1.365 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.352 -1.294 1.308 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 2.287 -2.431 2.026 0.00 0.00 +0.147 A ATOM 29 C LIG 1 3.347 -2.812 2.838 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 3.338 -4.248 3.785 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 4.444 -1.982 2.837 0.00 0.00 +0.137 A ATOM 32 N LIG 1 4.524 -0.848 2.114 0.00 0.00 -0.221 NA BRANCH 26 35 ATOM 33 C LIG 1 3.666 2.047 -0.854 0.00 0.00 +0.152 C ATOM 34 C LIG 1 4.628 1.293 0.091 0.00 0.00 +0.141 C ATOM 35 N LIG 1 3.466 0.655 0.632 0.00 0.00 -0.295 N ATOM 36 C LIG 1 2.700 0.882 -0.555 0.00 0.00 +0.141 C BRANCH 33 38 ATOM 37 C LIG 1 3.133 2.759 -3.108 0.00 0.00 +0.194 C ATOM 38 O LIG 1 4.103 2.212 -2.224 0.00 0.00 -0.377 OA ENDBRANCH 33 38 ENDBRANCH 26 35 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 5