REMARK Name = BDB005167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.101 -1.283 0.850 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.328 0.231 0.625 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.321 0.541 -0.479 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.363 1.311 0.042 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.420 1.759 -0.724 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.419 1.409 -2.075 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.378 0.632 -2.612 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -3.382 0.297 -3.911 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.713 1.941 -3.080 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.159 1.533 1.392 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.761 2.066 2.003 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.318 0.189 -1.819 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.983 0.942 1.841 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.569 1.010 2.987 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.100 0.720 0.337 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.953 -0.129 1.294 0.00 0.00 +0.149 C ATOM 17 N LIG 1 0.203 -1.392 1.529 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.741 -2.168 1.127 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.342 2.220 0.351 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.374 2.915 -0.871 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.604 4.291 -0.904 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 0.647 5.111 -2.415 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.801 5.002 0.276 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.763 4.330 1.495 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.535 2.951 1.533 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.314 -0.438 0.648 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.240 0.577 0.744 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.999 1.429 1.238 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.535 -1.487 0.041 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.574 0.463 0.190 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.680 1.013 -1.232 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 3.805 0.292 -2.266 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 4.080 -1.112 -2.256 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 3.609 -1.486 -1.478 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 4.077 0.802 -3.687 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 5.412 0.484 -4.076 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.529 -0.450 -3.806 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.233 -2.002 1.614 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -1.047 -4.155 2.378 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.245 -3.560 1.621 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.272 -4.125 0.191 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.533 -4.012 2.343 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10