REMARK Name = BDB007400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.259 -1.218 0.732 0.00 0.00 +0.074 C ATOM 2 C LIG 1 -1.195 0.259 0.258 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.116 1.148 1.081 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.000 1.813 0.230 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.951 2.706 0.680 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.008 2.932 2.057 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.130 2.265 2.928 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -3.191 2.483 4.250 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.175 4.037 2.677 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.768 1.436 -1.080 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.268 1.770 -1.892 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.177 1.365 2.449 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.730 0.516 -1.177 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.319 0.052 -2.227 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.329 0.621 0.288 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.935 -0.488 1.161 0.00 0.00 +0.149 C ATOM 17 N LIG 1 0.141 -1.658 0.722 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.317 -2.454 1.337 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.653 2.067 0.641 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.497 3.051 -0.354 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.759 4.394 -0.078 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 0.543 5.575 -1.309 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.189 4.781 1.186 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.359 3.819 2.179 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.094 2.473 1.909 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.434 -0.830 0.999 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.251 0.140 0.466 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.854 0.964 0.036 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.879 -1.910 1.397 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.664 -0.099 0.236 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.897 -0.879 -1.056 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.381 -1.189 -1.261 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 7.095 0.042 -1.417 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.950 0.299 -2.351 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.622 -2.049 -2.507 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.265 -1.297 -3.670 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.391 -1.887 -4.434 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 -2.119 -2.219 -0.055 0.00 0.00 +0.020 C BRANCH 38 39 ATOM 39 C LIG 1 -3.624 -1.967 0.093 0.00 0.00 +0.004 C BRANCH 39 41 ATOM 40 C LIG 1 -4.312 -3.193 -2.034 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -4.492 -3.082 -0.519 0.00 0.00 -0.017 C ATOM 42 C LIG 1 -5.966 -2.829 -0.193 0.00 0.00 +0.007 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 11