REMARK Name = BDB040392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.595 1.502 -0.297 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.245 1.961 0.850 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.512 1.474 1.201 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 3.219 2.166 2.624 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.169 0.494 0.426 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.501 0.049 -0.736 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 3.181 -1.113 -1.827 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.236 0.542 -1.084 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.541 -0.037 0.837 0.00 0.00 +0.108 C ATOM 10 C LIG 1 4.603 -1.559 0.933 0.00 0.00 +0.227 C ATOM 11 O LIG 1 3.677 -2.245 1.361 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 5.800 -2.145 0.595 0.00 0.00 -0.256 N ATOM 13 H LIG 1 5.833 -3.152 0.677 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 7.008 -1.526 0.398 0.00 0.00 +0.219 C ATOM 15 O LIG 1 8.046 -2.176 0.305 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 7.002 -0.017 0.400 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.656 0.529 -0.050 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.781 1.994 -0.661 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.337 0.134 -1.145 0.00 0.00 +0.223 C ATOM 20 N LIG 1 -1.781 1.035 -0.259 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -1.990 0.949 0.728 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -2.074 0.151 -2.345 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -2.439 -1.788 0.418 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -3.301 -0.899 -0.505 0.00 0.00 +0.069 C ATOM 25 C LIG 1 -3.869 -1.823 -1.607 0.00 0.00 +0.025 C BRANCH 24 26 ATOM 26 C LIG 1 -4.476 -0.173 0.173 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.848 -0.365 1.510 0.00 0.00 +0.128 A ATOM 28 F LIG 1 -4.179 -1.214 2.301 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -5.923 0.319 2.080 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -6.660 1.221 1.320 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -6.318 1.435 -0.011 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.241 0.747 -0.578 0.00 0.00 +0.007 A ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5