REMARK Name = BDB050125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.443 -4.677 -2.504 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -2.886 -5.200 -1.203 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.352 -4.627 -0.033 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -4.417 -3.612 0.046 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -4.136 -2.561 1.157 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.966 -3.248 2.469 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -3.810 -2.539 3.184 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -2.766 -4.115 2.371 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.492 -3.251 2.182 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.678 -2.081 1.236 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.913 -1.742 0.803 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.924 -5.183 1.253 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -2.028 -6.083 -1.211 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.443 -1.427 0.777 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -0.035 -1.567 -0.553 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.139 -0.955 -0.996 0.00 0.00 +0.046 A ATOM 17 C LIG 1 1.911 -0.182 -0.125 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.522 -0.064 1.210 0.00 0.00 +0.046 A ATOM 19 C LIG 1 0.354 -0.691 1.661 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 3.009 0.397 -0.699 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 3.761 1.299 0.110 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 4.837 1.942 -0.759 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 5.616 2.825 0.057 0.00 0.00 -0.483 OA BRANCH 23 24 ATOM 24 C LIG 1 6.697 3.306 -0.634 0.00 0.00 +0.192 A ATOM 25 C LIG 1 6.559 4.264 -1.642 0.00 0.00 +0.186 A ATOM 26 F LIG 1 5.335 4.706 -1.977 0.00 0.00 -0.200 F ATOM 27 C LIG 1 7.686 4.764 -2.298 0.00 0.00 +0.080 A ATOM 28 CL LIG 1 7.528 5.941 -3.543 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 8.961 4.313 -1.940 0.00 0.00 +0.026 A ATOM 30 C LIG 1 9.104 3.367 -0.917 0.00 0.00 +0.044 A ATOM 31 C LIG 1 7.972 2.875 -0.269 0.00 0.00 +0.168 A ATOM 32 F LIG 1 8.123 1.961 0.698 0.00 0.00 -0.202 F ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -3.171 -0.616 -0.138 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -3.178 0.674 0.388 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -3.402 -0.880 -1.318 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.915 0.998 1.772 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -3.762 0.482 2.911 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -3.812 1.930 2.555 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -3.285 1.796 -0.554 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -1.937 2.345 -0.986 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -1.346 3.500 -0.426 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -2.179 4.415 0.795 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -0.076 3.924 -0.867 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 0.728 5.311 -0.201 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 0.601 3.217 -1.867 0.00 0.00 +0.021 A ATOM 46 C LIG 1 0.017 2.087 -2.438 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -1.235 1.653 -1.998 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10