REMARK Name = BDB064338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.508 1.836 0.059 0.00 0.00 +0.152 C ATOM 2 N LIG 1 0.375 1.005 1.312 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 0.501 1.860 2.490 0.00 0.00 +0.106 C ATOM 4 C LIG 1 -0.885 0.225 1.183 0.00 0.00 +0.070 C ATOM 5 C LIG 1 -1.767 1.039 0.200 0.00 0.00 +0.037 C ATOM 6 C LIG 1 -2.915 0.288 -0.414 0.00 0.00 -0.017 A ATOM 7 C LIG 1 -4.055 1.094 -0.390 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -5.234 0.685 -0.986 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -5.271 -0.581 -1.570 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.138 -1.407 -1.575 0.00 0.00 +0.020 A ATOM 11 CL LIG 1 -6.727 -1.136 -2.304 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -3.848 2.371 0.198 0.00 0.00 -0.343 N ATOM 13 H LIG 1 -3.812 3.059 -0.557 0.00 0.00 +0.146 HD ATOM 14 C LIG 1 -2.943 -0.970 -0.999 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -2.536 2.215 0.864 0.00 0.00 +0.115 C ATOM 16 C LIG 1 -0.695 1.473 -0.837 0.00 0.00 +0.061 C ENDROOT BRANCH 16 17 ATOM 17 C LIG 1 -1.114 2.491 -1.886 0.00 0.00 -0.005 A ATOM 18 C LIG 1 -1.609 2.029 -3.119 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -1.664 0.706 -3.346 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -2.035 2.910 -4.113 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 -2.647 2.317 -5.610 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -1.969 4.283 -3.898 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -1.472 4.766 -2.689 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -1.048 3.880 -1.692 0.00 0.00 +0.007 A ENDBRANCH 16 17 BRANCH 1 27 ATOM 25 N LIG 1 2.313 0.257 -0.369 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.823 -0.227 0.383 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.834 1.516 -0.660 0.00 0.00 +0.235 C ATOM 28 O LIG 1 2.327 2.322 -1.444 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 3.702 -1.706 -0.388 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.431 -0.416 -0.895 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.256 0.126 -1.883 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.350 -0.600 -2.360 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.626 -1.874 -1.855 0.00 0.00 +0.062 A ATOM 34 C LIG 1 4.800 -2.428 -0.868 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 3.033 -3.473 1.077 0.00 0.00 +0.277 C ATOM 36 O LIG 1 2.823 -2.160 0.569 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 6.801 -2.602 -2.394 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.568 -2.190 -3.244 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 6.962 -3.817 -1.841 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.760 -4.170 -2.289 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 4 41 ATOM 41 C LIG 1 -1.590 -0.280 2.469 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -1.061 -1.606 3.100 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -1.272 -2.793 2.140 0.00 0.00 +0.010 C ATOM 44 C LIG 1 0.422 -1.540 3.487 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -1.881 -1.879 4.379 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 8