REMARK Name = BDB011390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.560 0.496 -0.854 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.596 -0.394 -0.356 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.627 0.152 -0.626 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.060 -0.185 -0.421 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.708 0.953 -1.170 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.740 1.865 -1.678 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.885 2.886 -2.327 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.464 1.313 -1.321 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.898 1.558 -1.467 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.088 1.046 -1.374 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.928 0.013 -1.160 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.297 0.092 -1.365 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -7.107 -1.093 -1.119 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.921 1.253 -1.830 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.128 1.335 -2.046 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.005 2.414 -2.048 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.690 3.907 -2.568 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.689 2.292 -1.827 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.475 -0.212 1.042 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.294 0.904 1.879 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.689 0.859 3.215 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -2.494 1.943 3.979 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.273 -0.288 3.743 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -3.760 -0.350 5.392 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.464 -1.404 2.929 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -3.067 -1.367 1.588 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.761 0.506 0.373 0.00 0.00 +0.228 A ATOM 28 C LIG 1 3.006 0.296 -0.764 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.740 -0.118 -1.851 0.00 0.00 +0.129 A ATOM 30 N LIG 1 5.071 -0.335 -1.825 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.722 -0.119 -0.669 0.00 0.00 +0.220 A ATOM 32 N LIG 1 5.092 0.299 0.440 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 7.095 -0.368 -0.612 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.758 -0.381 -1.906 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.785 0.316 0.469 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 3.962 1.191 2.611 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.099 0.946 1.506 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.895 -1.690 0.259 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.757 -1.668 1.779 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.111 -2.846 -0.364 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6