REMARK Name = BDB000096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.728 -1.170 -0.973 0.00 0.00 +0.185 C ATOM 2 O LIG 1 -3.810 -0.232 -0.912 0.00 0.00 -0.334 OA ATOM 3 C LIG 1 -4.423 -0.369 0.397 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -3.639 -1.334 1.129 0.00 0.00 -0.341 OA ATOM 5 C LIG 1 -3.023 -2.150 0.135 0.00 0.00 +0.198 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -5.865 -0.874 0.262 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -6.629 -1.338 1.351 0.00 0.00 +0.051 A ATOM 8 CL LIG 1 -6.027 -1.386 2.972 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -7.948 -1.777 1.175 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -8.529 -1.752 -0.088 0.00 0.00 +0.042 A ATOM 11 CL LIG 1 -10.148 -2.290 -0.298 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 -7.808 -1.287 -1.179 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -6.491 -0.851 -1.005 0.00 0.00 +0.012 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -1.395 -0.440 -0.779 0.00 0.00 +0.263 C BRANCH 14 15 ATOM 15 O LIG 1 -0.331 -1.378 -0.928 0.00 0.00 -0.489 OA BRANCH 15 19 ATOM 16 C LIG 1 3.680 -0.200 -0.483 0.00 0.00 +0.030 A ATOM 17 C LIG 1 3.292 -1.520 -0.744 0.00 0.00 +0.027 A ATOM 18 C LIG 1 1.942 -1.867 -0.882 0.00 0.00 +0.047 A ATOM 19 C LIG 1 0.941 -0.904 -0.771 0.00 0.00 +0.121 A ATOM 20 C LIG 1 1.304 0.415 -0.527 0.00 0.00 +0.047 A ATOM 21 C LIG 1 2.656 0.756 -0.388 0.00 0.00 +0.027 A BRANCH 16 27 ATOM 22 C LIG 1 10.182 0.227 0.092 0.00 0.00 +0.109 C ATOM 23 C LIG 1 9.068 0.929 0.825 0.00 0.00 +0.213 C ATOM 24 N LIG 1 7.769 0.643 0.428 0.00 0.00 -0.299 N ATOM 25 C LIG 1 7.436 0.014 -0.857 0.00 0.00 +0.126 C ATOM 26 C LIG 1 6.071 -0.701 -0.835 0.00 0.00 +0.124 C ATOM 27 N LIG 1 5.016 0.209 -0.343 0.00 0.00 -0.327 N ATOM 28 C LIG 1 5.326 0.744 1.007 0.00 0.00 +0.124 C ATOM 29 C LIG 1 6.692 1.454 1.010 0.00 0.00 +0.126 C ATOM 30 O LIG 1 9.327 1.705 1.746 0.00 0.00 -0.276 OA ENDBRANCH 16 27 ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 3 31 ATOM 31 C LIG 1 -4.322 0.992 1.123 0.00 0.00 +0.193 C BRANCH 31 32 ATOM 32 N LIG 1 -5.161 2.033 0.568 0.00 0.00 -0.331 N ATOM 33 C LIG 1 -4.926 2.723 -0.587 0.00 0.00 +0.199 A ATOM 34 N LIG 1 -5.866 3.612 -0.814 0.00 0.00 -0.244 NA ATOM 35 C LIG 1 -6.732 3.500 0.243 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -6.309 2.529 1.120 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 7