REMARK Name = BDB016664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.120 -1.157 -1.925 0.00 0.00 +0.044 C ATOM 2 C LIG 1 5.826 -0.755 -1.256 0.00 0.00 -0.034 A ATOM 3 C LIG 1 5.720 -0.682 0.191 0.00 0.00 +0.063 A ATOM 4 C LIG 1 4.527 -0.306 0.864 0.00 0.00 +0.030 A ATOM 5 C LIG 1 3.496 -0.028 -0.025 0.00 0.00 +0.064 A ATOM 6 C LIG 1 3.544 -0.091 -1.460 0.00 0.00 +0.097 A ATOM 7 N LIG 1 2.345 0.244 -1.965 0.00 0.00 -0.168 NA ATOM 8 N LIG 1 1.570 0.471 -0.881 0.00 0.00 -0.227 N ATOM 9 C LIG 1 0.166 0.782 -1.054 0.00 0.00 +0.138 C ATOM 10 C LIG 1 -0.761 -0.359 -0.596 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -2.056 0.393 -0.212 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -2.999 -0.447 0.618 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -4.202 -0.616 -0.073 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -5.251 -1.353 0.431 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -5.069 -1.939 1.684 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.868 -1.781 2.397 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -6.343 -2.871 2.373 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -4.162 0.062 -1.283 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -4.912 0.107 -1.958 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.818 -1.027 1.863 0.00 0.00 +0.009 A ATOM 21 N LIG 1 -1.546 1.621 0.469 0.00 0.00 -0.279 NA ATOM 22 C LIG 1 -2.945 0.709 -1.466 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -2.648 1.397 -2.430 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 -0.339 2.036 -0.295 0.00 0.00 +0.086 C ATOM 25 C LIG 1 0.702 2.733 0.597 0.00 0.00 +0.062 C ATOM 26 C LIG 1 1.229 1.900 1.770 0.00 0.00 +0.232 C ATOM 27 O LIG 1 1.623 0.556 1.484 0.00 0.00 -0.476 OA ATOM 28 C LIG 1 2.232 0.369 0.316 0.00 0.00 +0.221 A ATOM 29 C LIG 1 4.728 -0.462 -2.118 0.00 0.00 +0.034 A ENDROOT BRANCH 10 30 ATOM 30 C LIG 1 -0.907 -1.544 -1.540 0.00 0.00 -0.003 A ATOM 31 C LIG 1 -0.991 -2.840 -1.002 0.00 0.00 +0.145 A ATOM 32 F LIG 1 -0.924 -3.000 0.329 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -1.142 -3.962 -1.819 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 -1.252 -5.538 -1.134 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 -1.210 -3.811 -3.201 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -1.127 -2.537 -3.757 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -0.978 -1.413 -2.936 0.00 0.00 +0.007 A ENDBRANCH 10 30 BRANCH 3 38 ATOM 38 C LIG 1 6.897 -1.033 1.043 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.849 -1.727 0.740 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 6.832 -0.462 2.261 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 7.654 -0.761 2.702 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 3 38 BRANCH 21 42 ATOM 42 C LIG 1 -2.494 2.732 0.635 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.462 2.483 1.754 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -3.752 3.567 2.766 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -2.986 2.343 3.179 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 21 42 TORSDOF 5