REMARK Name = BDB007384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.122 1.961 0.404 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.209 1.001 -0.810 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.968 -0.241 -0.256 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.844 -1.029 -1.212 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.272 -2.281 -1.445 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -2.832 -3.222 -2.283 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.034 -2.883 -2.900 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.648 -1.642 -2.661 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.793 -4.010 -3.958 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -1.122 -2.427 -0.689 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -0.539 -3.251 -0.653 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.057 -0.708 -1.804 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -0.883 -1.308 0.092 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.041 -1.192 0.883 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.695 0.297 0.994 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.737 1.253 1.555 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -2.185 1.929 2.172 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.795 1.633 -2.066 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.277 1.251 -3.316 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.283 0.349 -3.359 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.784 1.775 -4.505 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.139 1.288 -6.025 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.827 2.697 -4.469 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -3.364 3.082 -3.241 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.858 2.552 -2.049 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.036 1.365 1.427 0.00 0.00 -0.308 N ATOM 27 H LIG 1 0.529 0.499 1.633 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.340 2.320 0.720 0.00 0.00 +0.231 C ATOM 29 O LIG 1 0.859 3.354 0.303 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 30 C LIG 1 5.253 -0.364 0.867 0.00 0.00 +0.259 C ATOM 31 N LIG 1 4.192 0.440 1.178 0.00 0.00 -0.295 N ATOM 32 C LIG 1 3.376 1.377 0.431 0.00 0.00 +0.131 C ATOM 33 C LIG 1 2.483 1.468 1.686 0.00 0.00 +0.107 C ATOM 34 C LIG 1 3.156 0.171 2.169 0.00 0.00 +0.131 C ATOM 35 O LIG 1 5.576 -1.281 1.631 0.00 0.00 -0.271 OA BRANCH 30 36 ATOM 36 C LIG 1 6.111 -0.028 -0.390 0.00 0.00 +0.183 C ATOM 37 C LIG 1 5.326 0.195 -1.688 0.00 0.00 +0.065 C ATOM 38 C LIG 1 6.928 1.234 -0.073 0.00 0.00 +0.065 C BRANCH 36 39 ATOM 39 O LIG 1 7.111 -1.062 -0.600 0.00 0.00 -0.449 OA BRANCH 39 41 ATOM 40 C LIG 1 7.841 -3.264 -0.901 0.00 0.00 +0.136 C ATOM 41 C LIG 1 6.678 -2.321 -0.880 0.00 0.00 +0.305 C ATOM 42 O LIG 1 5.523 -2.649 -1.114 0.00 0.00 -0.251 OA ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 30 36 ENDBRANCH 26 33 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.137 -0.792 1.996 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -4.043 -0.381 3.195 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -5.262 0.433 2.732 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.275 0.414 4.263 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -4.553 -1.681 3.857 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 8