REMARK Name = BDB007376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.750 1.203 0.099 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.567 -0.340 -0.047 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.582 -0.965 -0.989 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.257 -1.990 -0.322 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.223 -2.766 -0.924 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.516 -2.487 -2.258 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.856 -1.455 -2.949 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.711 -3.418 -3.075 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.814 -2.077 0.986 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.129 -2.744 1.675 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.879 -0.682 -2.313 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.822 -1.143 1.256 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.254 -1.023 2.330 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.068 -0.546 -0.464 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.386 0.874 -0.831 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.362 1.722 0.126 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.336 2.698 -0.178 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.238 -1.646 -1.476 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.186 -2.987 -1.058 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.103 -3.258 0.224 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.429 -4.040 -1.941 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.336 -5.674 -1.405 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.748 -3.773 -3.269 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.826 -2.451 -3.702 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.576 -1.398 -2.816 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.895 1.074 -0.631 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.269 1.198 0.690 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.505 1.375 1.339 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.683 1.075 -1.572 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.631 1.458 1.102 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.530 0.234 0.905 0.00 0.00 +0.055 C BRANCH 31 32 ATOM 32 C LIG 1 5.941 0.384 1.502 0.00 0.00 +0.088 C ATOM 33 C LIG 1 6.744 -0.904 1.266 0.00 0.00 +0.044 C BRANCH 32 34 ATOM 34 O LIG 1 5.838 0.573 2.924 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 5.442 -0.235 3.300 0.00 0.00 +0.210 HD ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 6.696 1.603 0.935 0.00 0.00 +0.190 C BRANCH 36 37 ATOM 37 O LIG 1 7.979 1.721 1.556 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.804 1.611 2.513 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 39 C LIG 1 -2.490 1.797 1.320 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -4.462 2.773 2.514 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.005 2.128 1.187 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.259 3.140 0.055 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.866 0.884 0.949 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 10