REMARK Name = BDB004536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.142 -0.986 0.072 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.491 0.415 0.203 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.877 0.286 -0.496 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -1.880 1.153 -1.763 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.902 2.098 -1.678 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.150 3.030 -2.664 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.320 3.004 -3.784 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.277 2.069 -3.892 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -2.575 4.138 -5.054 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.587 1.952 -0.487 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.359 2.524 -0.178 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.048 1.136 -2.875 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.065 0.927 0.285 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.491 0.622 1.388 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.076 -1.249 -0.746 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.907 -1.583 -2.019 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.547 -2.980 -2.044 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.807 -3.998 -1.194 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.697 -3.548 0.261 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.720 -2.022 0.436 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.687 -1.754 -0.888 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.327 -1.571 -1.831 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.454 1.039 1.591 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.311 2.434 1.695 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.212 3.161 0.571 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.273 3.075 2.934 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.091 4.783 3.034 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.384 2.328 4.103 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.542 0.946 4.024 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.581 0.306 2.780 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.500 -0.548 0.519 0.00 0.00 -0.284 N ATOM 32 H LIG 1 2.141 -0.463 1.463 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.583 -0.860 -0.473 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.814 -0.979 -1.675 0.00 0.00 -0.274 OA BRANCH 31 37 ATOM 35 C LIG 1 5.982 0.253 1.466 0.00 0.00 +0.061 A ATOM 36 C LIG 1 4.602 0.010 1.527 0.00 0.00 +0.038 A ATOM 37 C LIG 1 3.884 -0.322 0.370 0.00 0.00 +0.034 A ATOM 38 C LIG 1 4.564 -0.410 -0.846 0.00 0.00 +0.023 A ATOM 39 C LIG 1 5.940 -0.170 -0.911 0.00 0.00 +0.003 A ATOM 40 C LIG 1 6.649 0.162 0.242 0.00 0.00 +0.015 A BRANCH 35 42 ATOM 41 O LIG 1 7.965 0.832 2.702 0.00 0.00 -0.245 OA ATOM 42 C LIG 1 6.770 0.608 2.670 0.00 0.00 +0.337 C BRANCH 42 43 ATOM 43 O LIG 1 6.020 0.667 3.786 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 6.665 0.911 4.483 0.00 0.00 +0.295 HD ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 37 ENDBRANCH 1 33 TORSDOF 5