REMARK Name = BDB044798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.508 1.138 -1.127 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.242 -0.044 -0.459 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.742 0.210 -0.758 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.457 0.734 0.491 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.502 -0.131 0.820 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.330 0.064 1.906 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.085 1.185 2.696 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.038 2.070 2.393 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.081 1.490 4.067 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.564 -1.168 -0.090 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.239 -1.918 -0.086 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.213 1.847 1.284 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.590 -1.052 -1.069 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.477 -1.825 -2.007 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.722 1.264 -1.863 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.804 0.885 -3.385 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.280 1.329 -3.345 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -2.913 2.235 -2.153 0.00 0.00 +0.023 C ATOM 19 N LIG 1 -0.489 2.064 -1.722 0.00 0.00 -0.298 NA ATOM 20 H LIG 1 -0.569 2.875 -1.098 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 21 ATOM 21 C LIG 1 0.332 -1.401 -0.835 0.00 0.00 -0.004 A ATOM 22 C LIG 1 0.591 -2.342 0.175 0.00 0.00 +0.145 A ATOM 23 F LIG 1 0.325 -2.020 1.451 0.00 0.00 -0.204 F ATOM 24 C LIG 1 1.136 -3.593 -0.119 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 1.482 -4.713 1.141 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 1.420 -3.936 -1.438 0.00 0.00 +0.023 A ATOM 27 C LIG 1 1.157 -3.022 -2.458 0.00 0.00 +0.002 A ATOM 28 C LIG 1 0.620 -1.766 -2.159 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 1 30 ATOM 29 O LIG 1 1.039 2.998 0.351 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 1.355 1.891 -0.082 0.00 0.00 +0.231 C ATOM 31 N LIG 1 2.473 1.205 0.341 0.00 0.00 -0.314 N ATOM 32 H LIG 1 2.541 0.209 0.132 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 3.262 1.680 1.456 0.00 0.00 +0.107 C BRANCH 33 34 ATOM 34 C LIG 1 4.507 0.824 1.691 0.00 0.00 +0.052 C BRANCH 34 35 ATOM 35 C LIG 1 4.229 -0.661 1.951 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 O LIG 1 3.674 -1.257 0.765 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 4.431 -1.506 0.202 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.269 -0.914 3.118 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 O LIG 1 3.204 -2.315 3.381 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 2.850 -2.724 2.567 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 1 30 TORSDOF 8