REMARK Name = BDB007418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.090 -0.256 1.511 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.087 0.273 0.073 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.424 0.777 -0.433 0.00 0.00 -0.008 A ATOM 4 C LIG 1 -2.716 0.179 -1.660 0.00 0.00 +0.056 A ATOM 5 C LIG 1 -3.876 0.452 -2.364 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -4.782 1.354 -1.808 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -4.513 1.950 -0.564 0.00 0.00 +0.002 A ATOM 8 CL LIG 1 -4.211 -0.298 -3.873 0.00 0.00 -0.082 Cl ATOM 9 N LIG 1 -1.703 -0.705 -1.998 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -1.695 -1.287 -2.825 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.335 1.658 0.133 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -0.728 -0.766 -1.017 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.266 -1.471 -1.066 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.111 1.274 0.083 0.00 0.00 +0.066 C ATOM 15 C LIG 1 1.031 0.748 1.222 0.00 0.00 +0.149 C ATOM 16 N LIG 1 0.319 -0.363 1.916 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.728 -1.233 1.552 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.244 2.752 0.220 0.00 0.00 -0.040 A ATOM 19 C LIG 1 -0.322 3.538 -0.945 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -0.662 4.889 -0.871 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -0.753 5.826 -2.311 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -0.929 5.483 0.358 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.863 4.718 1.521 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.527 3.363 1.452 0.00 0.00 +0.004 A ENDBRANCH 14 18 BRANCH 15 25 ATOM 25 C LIG 1 2.384 0.243 0.674 0.00 0.00 +0.231 C ATOM 26 N LIG 1 3.170 1.223 0.100 0.00 0.00 -0.314 N ATOM 27 H LIG 1 2.838 2.179 0.052 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 2.742 -0.933 0.742 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 4.448 0.892 -0.494 0.00 0.00 +0.107 C BRANCH 29 30 ATOM 30 C LIG 1 4.283 0.152 -1.820 0.00 0.00 +0.052 C BRANCH 30 31 ATOM 31 C LIG 1 5.311 -0.964 -2.024 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 O LIG 1 5.118 -1.475 -3.351 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 4.379 -2.114 -3.274 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 5.181 -2.139 -1.041 0.00 0.00 +0.187 C BRANCH 34 35 ATOM 35 O LIG 1 3.874 -2.705 -1.127 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 3.305 -2.203 -0.499 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 15 25 BRANCH 1 37 ATOM 37 C LIG 1 -2.025 -1.398 1.972 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -0.468 -3.463 1.771 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -1.892 -2.912 1.630 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -2.443 -3.256 0.237 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.782 -3.674 2.650 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 10