REMARK Name = BDB020124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.627 -1.181 -1.218 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -1.546 -0.257 -0.688 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.246 0.523 0.443 0.00 0.00 -0.013 A ATOM 4 C LIG 1 0.014 0.363 1.037 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.950 -0.537 0.513 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.626 -1.315 -0.605 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.234 1.467 0.991 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -1.939 2.801 1.255 0.00 0.00 +0.180 A ATOM 9 O LIG 1 -0.739 3.417 1.042 0.00 0.00 -0.395 OA ATOM 10 C LIG 1 -1.045 4.744 1.481 0.00 0.00 +0.589 C ATOM 11 O LIG 1 -2.387 4.933 1.942 0.00 0.00 -0.395 OA ATOM 12 F LIG 1 -0.194 5.073 2.484 0.00 0.00 -0.125 F ATOM 13 F LIG 1 -0.819 5.600 0.454 0.00 0.00 -0.125 F ATOM 14 C LIG 1 -2.877 3.676 1.766 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -4.167 3.284 2.049 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -4.506 1.956 1.799 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -3.553 1.061 1.277 0.00 0.00 +0.012 A ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 2.267 -0.661 1.192 0.00 0.00 +0.244 C ATOM 19 N LIG 1 3.344 -0.940 0.378 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.236 -0.834 -0.621 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.356 -0.484 2.401 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 4.694 -0.934 0.897 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 5.363 0.391 0.632 0.00 0.00 -0.029 A ATOM 24 C LIG 1 5.100 1.493 1.462 0.00 0.00 +0.026 A ATOM 25 C LIG 1 5.694 2.735 1.213 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 5.317 4.038 2.282 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.558 2.885 0.124 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 7.331 4.384 -0.250 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 6.821 1.794 -0.710 0.00 0.00 +0.022 A ATOM 30 C LIG 1 6.224 0.555 -0.461 0.00 0.00 +0.007 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 5 18 BRANCH 1 31 ATOM 31 C LIG 1 -0.998 -2.029 -2.416 0.00 0.00 +0.159 C BRANCH 31 37 ATOM 32 C LIG 1 -5.424 -4.149 -1.724 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -3.998 -3.952 -1.783 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -3.405 -2.823 -2.356 0.00 0.00 +0.204 A ATOM 35 N LIG 1 -4.024 -1.880 -2.970 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 -3.362 -1.181 -3.299 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 -2.039 -2.980 -2.088 0.00 0.00 -0.313 N ATOM 38 C LIG 1 -1.846 -4.143 -1.345 0.00 0.00 +0.107 A ATOM 39 C LIG 1 -3.037 -4.726 -1.155 0.00 0.00 +0.106 A ENDBRANCH 31 37 ENDBRANCH 1 31 TORSDOF 6