REMARK Name = BDB005193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.675 -1.274 -0.056 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.309 -0.071 0.838 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.229 1.122 0.713 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.743 1.439 1.971 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.608 2.491 2.180 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.965 3.247 1.064 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.463 2.942 -0.214 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.042 4.578 1.252 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.265 0.547 2.918 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.499 0.548 3.900 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.587 1.868 -0.399 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.428 -0.403 2.347 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.891 -1.321 2.946 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.138 0.211 0.398 0.00 0.00 +0.066 C ATOM 15 C LIG 1 0.698 -1.191 0.075 0.00 0.00 +0.149 C ATOM 16 N LIG 1 -0.461 -2.116 -0.048 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.478 -2.709 0.787 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.993 1.090 1.295 0.00 0.00 -0.037 A ATOM 19 C LIG 1 1.155 2.449 0.964 0.00 0.00 +0.024 A ATOM 20 C LIG 1 1.949 3.289 1.750 0.00 0.00 +0.044 A ATOM 21 CL LIG 1 2.149 4.936 1.296 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 2.586 2.803 2.884 0.00 0.00 +0.058 A ATOM 23 C LIG 1 2.421 1.468 3.221 0.00 0.00 +0.125 A ATOM 24 F LIG 1 3.025 0.988 4.315 0.00 0.00 -0.205 F ATOM 25 C LIG 1 1.638 0.614 2.445 0.00 0.00 +0.042 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.489 -1.108 -1.245 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.828 -0.807 -1.059 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.138 -0.571 -0.120 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.980 -1.204 -2.359 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.722 -0.474 -2.189 0.00 0.00 +0.078 C ATOM 31 C LIG 1 5.204 -0.328 -1.772 0.00 0.00 +0.057 C ATOM 32 C LIG 1 4.940 1.189 -1.558 0.00 0.00 +0.067 C ATOM 33 C LIG 1 6.056 2.098 -2.046 0.00 0.00 +0.041 C ATOM 34 C LIG 1 3.736 1.036 -2.530 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 4.584 1.546 -0.201 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 4.311 2.480 -0.247 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.946 -2.042 0.368 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -4.806 -3.677 -0.003 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.550 -3.055 -0.649 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.978 -2.347 -1.946 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.578 -4.193 -0.995 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6