REMARK Name = BDB007444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.704 1.308 -0.473 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.225 0.319 0.630 0.00 0.00 +0.099 C ATOM 3 C LIG 1 -2.227 -0.812 0.810 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.706 -0.806 2.121 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.628 -1.721 2.587 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.082 -2.684 1.684 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.609 -2.704 0.360 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.045 -3.634 -0.501 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.229 -3.855 2.214 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.111 0.217 2.835 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.268 0.428 3.811 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.679 -1.766 -0.090 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.202 0.923 2.059 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.505 1.837 2.467 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.221 -0.063 0.235 0.00 0.00 +0.084 C ATOM 16 C LIG 1 0.322 0.371 -1.229 0.00 0.00 +0.151 C ATOM 17 N LIG 1 -0.529 1.586 -1.313 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.015 2.373 -0.940 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.614 -1.500 0.498 0.00 0.00 +0.049 A ATOM 20 N LIG 1 0.540 -2.375 -0.535 0.00 0.00 -0.259 NA ATOM 21 C LIG 1 0.847 -3.670 -0.291 0.00 0.00 +0.112 A ATOM 22 C LIG 1 1.228 -4.146 0.947 0.00 0.00 +0.039 A ATOM 23 C LIG 1 1.302 -3.233 1.987 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 1.777 -3.760 3.554 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 0.995 -1.894 1.776 0.00 0.00 +0.043 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.772 0.725 -1.605 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.560 -0.358 -1.932 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.248 -1.280 -1.631 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.196 1.881 -1.587 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.966 -0.201 -2.241 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.845 -0.097 -0.994 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.169 -1.457 -0.378 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 3.970 -2.148 -0.020 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 4.273 -2.877 0.560 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.032 -1.312 0.880 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.251 -2.618 1.421 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.795 -2.501 2.220 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 -2.403 2.591 0.026 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -4.279 2.667 -1.708 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.163 3.467 -1.015 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.230 4.060 -2.083 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.815 4.639 -0.250 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10