REMARK Name = BDB044792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.011 -0.930 -0.249 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.679 0.357 0.251 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.206 0.104 0.011 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.730 1.170 -0.958 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.727 1.920 -0.338 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.376 2.964 -0.961 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.993 3.257 -2.270 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.990 2.517 -2.918 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.766 4.548 -3.108 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.942 1.452 0.945 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.612 1.824 1.602 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.348 1.464 -2.260 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.115 0.381 1.248 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.123 -0.203 2.320 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.306 -1.378 -0.503 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.444 -1.619 -1.536 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.955 -3.063 -1.637 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.901 -4.102 -1.296 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.329 -3.893 0.105 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.453 -2.450 0.611 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.991 -1.518 -1.163 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.735 -2.472 -1.409 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.273 0.853 1.631 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.194 2.239 1.855 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.479 3.078 0.847 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.176 2.756 3.097 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.277 4.456 3.345 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.471 1.892 4.148 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.382 0.514 3.952 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.010 -0.002 2.707 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.596 -1.187 -2.095 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.337 -0.680 -1.006 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.246 0.106 -0.323 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.080 0.309 0.654 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.578 0.382 -0.850 0.00 0.00 +0.073 C ATOM 36 C LIG 1 4.497 -0.833 -0.623 0.00 0.00 +0.025 C ATOM 37 C LIG 1 5.954 -0.417 -0.489 0.00 0.00 +0.033 C ATOM 38 C LIG 1 6.168 0.506 0.714 0.00 0.00 +0.115 C ATOM 39 C LIG 1 4.957 1.395 1.024 0.00 0.00 +0.033 C ATOM 40 C LIG 1 4.135 1.676 -0.233 0.00 0.00 +0.025 C BRANCH 38 41 ATOM 41 O LIG 1 7.293 1.343 0.454 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 8.057 0.766 0.285 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4