REMARK Name = BDB052781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.073 -0.589 -2.489 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -1.410 -1.013 -2.430 0.00 0.00 +0.096 C ATOM 3 C LIG 1 -2.218 -0.504 -3.633 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -1.389 -0.199 -4.807 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -1.978 -0.205 -5.642 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.310 -1.168 -4.959 0.00 0.00 +0.081 C ATOM 7 C LIG 1 0.705 -1.058 -3.818 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 2.518 -1.734 0.916 0.00 0.00 +0.121 A ATOM 9 C LIG 1 2.635 -0.469 0.346 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.847 -0.118 -0.756 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.927 -1.023 -1.308 0.00 0.00 -0.043 A ATOM 12 C LIG 1 0.838 -2.302 -0.747 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.625 -2.648 0.355 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 3.216 -2.207 1.994 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 4.021 -1.287 2.731 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 5.447 -1.248 2.189 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.172 -0.236 2.901 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 11.756 -0.414 1.813 0.00 0.00 +0.044 C ATOM 19 C LIG 1 10.278 -0.396 2.078 0.00 0.00 -0.047 A ATOM 20 C LIG 1 9.425 0.378 1.280 0.00 0.00 +0.027 A ATOM 21 C LIG 1 8.053 0.426 1.548 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 7.061 1.428 0.549 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 7.514 -0.308 2.611 0.00 0.00 +0.157 A ATOM 24 C LIG 1 8.369 -1.049 3.435 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 7.770 -1.915 4.807 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 9.741 -1.095 3.168 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -2.136 -0.754 -1.108 0.00 0.00 +0.221 C ATOM 28 N LIG 1 -1.954 0.443 -0.422 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -2.885 -1.646 -0.692 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.076 0.527 1.033 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -3.202 -0.081 1.821 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -1.810 -0.635 1.952 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -1.775 1.747 -1.094 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -2.982 2.660 -0.965 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -2.855 4.055 -0.900 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 -1.319 4.840 -0.980 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -3.986 4.868 -0.772 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -5.261 4.304 -0.719 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -5.422 2.920 -0.821 0.00 0.00 -0.038 A ATOM 40 C LIG 1 -4.282 2.114 -0.958 0.00 0.00 +0.010 A BRANCH 39 41 ATOM 41 C LIG 1 -6.792 2.292 -0.743 0.00 0.00 +0.130 C BRANCH 41 42 ATOM 42 C LIG 1 -7.091 1.730 0.636 0.00 0.00 +0.218 C ATOM 43 N LIG 1 -6.853 0.371 0.752 0.00 0.00 -0.312 N ATOM 44 H LIG 1 -6.350 -0.104 0.012 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -7.497 2.435 1.558 0.00 0.00 -0.275 OA BRANCH 43 46 ATOM 46 C LIG 1 -7.041 -0.334 1.981 0.00 0.00 +0.073 C ATOM 47 C LIG 1 -7.073 -1.838 1.992 0.00 0.00 +0.024 C ATOM 48 C LIG 1 -8.329 -1.059 2.256 0.00 0.00 +0.024 C ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 13