REMARK Name = BDB040377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.421 1.414 0.683 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.994 2.059 -0.414 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.227 1.636 -0.932 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 2.840 2.556 -2.267 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 2.924 0.539 -0.381 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.334 -0.094 0.735 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 3.074 -1.424 1.563 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.104 0.335 1.251 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.257 0.085 -0.972 0.00 0.00 +0.108 C ATOM 10 C LIG 1 4.294 -1.400 -1.326 0.00 0.00 +0.227 C ATOM 11 O LIG 1 3.331 -2.003 -1.798 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 5.503 -2.035 -1.175 0.00 0.00 -0.256 N ATOM 13 H LIG 1 5.518 -3.014 -1.429 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 6.730 -1.459 -0.966 0.00 0.00 +0.219 C ATOM 15 O LIG 1 7.763 -2.116 -1.059 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 6.743 0.029 -0.714 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.439 0.493 -0.084 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.919 1.837 1.223 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.499 -0.048 1.530 0.00 0.00 +0.226 C ATOM 20 N LIG 1 -1.952 0.949 0.749 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.307 1.071 -0.195 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -2.150 -0.210 2.699 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -4.065 -1.987 1.842 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -3.502 -0.978 0.819 0.00 0.00 +0.101 C ATOM 25 C LIG 1 -2.755 -1.781 -0.264 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 C LIG 1 -4.616 -0.153 0.180 0.00 0.00 +0.143 A ATOM 27 N LIG 1 -5.866 -0.231 0.688 0.00 0.00 -0.236 NA ATOM 28 C LIG 1 -6.824 0.510 0.090 0.00 0.00 +0.152 A ATOM 29 C LIG 1 -6.584 1.320 -0.990 0.00 0.00 +0.159 A ATOM 30 F LIG 1 -7.550 2.042 -1.565 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -5.290 1.345 -1.444 0.00 0.00 +0.152 A ATOM 32 N LIG 1 -4.289 0.629 -0.882 0.00 0.00 -0.236 NA ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5