REMARK Name = BDB052796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.944 2.442 -1.228 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.911 3.452 -0.664 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.701 4.617 -1.639 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -2.022 5.340 -1.904 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -3.175 4.466 -2.097 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -3.760 4.490 -1.255 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.811 3.071 -2.337 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.402 2.784 -0.284 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.276 2.269 -1.249 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.447 1.607 -0.867 0.00 0.00 +0.046 A ATOM 11 C LIG 1 2.765 1.443 0.482 0.00 0.00 +0.121 A ATOM 12 C LIG 1 1.910 1.967 1.450 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.738 2.631 1.069 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 3.927 0.758 0.715 0.00 0.00 -0.484 OA BRANCH 14 15 ATOM 15 C LIG 1 4.225 0.436 2.075 0.00 0.00 +0.306 C BRANCH 15 16 ATOM 16 C LIG 1 5.418 -0.442 2.071 0.00 0.00 +0.175 A ATOM 17 O LIG 1 5.811 -0.913 3.285 0.00 0.00 -0.356 OA ATOM 18 N LIG 1 6.912 -1.732 3.124 0.00 0.00 -0.078 NA ATOM 19 C LIG 1 7.197 -1.736 1.813 0.00 0.00 +0.118 A ATOM 20 C LIG 1 6.267 -0.934 1.106 0.00 0.00 +0.079 A BRANCH 19 21 ATOM 21 C LIG 1 8.298 -2.518 1.263 0.00 0.00 +0.060 A ATOM 22 C LIG 1 9.623 -2.393 1.713 0.00 0.00 +0.088 A ATOM 23 CL LIG 1 10.095 -1.256 2.932 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 10.628 -3.177 1.134 0.00 0.00 +0.142 A ATOM 25 F LIG 1 11.904 -3.064 1.539 0.00 0.00 -0.204 F ATOM 26 C LIG 1 10.343 -4.078 0.114 0.00 0.00 +0.042 A ATOM 27 C LIG 1 9.034 -4.206 -0.341 0.00 0.00 +0.042 A ATOM 28 C LIG 1 8.028 -3.431 0.231 0.00 0.00 +0.134 A ATOM 29 F LIG 1 6.775 -3.589 -0.232 0.00 0.00 -0.205 F ENDBRANCH 19 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 31 ATOM 30 N LIG 1 -2.409 0.822 0.641 0.00 0.00 -0.294 N ATOM 31 C LIG 1 -2.827 1.946 -0.076 0.00 0.00 +0.221 C ATOM 32 O LIG 1 -3.833 2.583 0.248 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.045 0.484 1.899 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -3.349 1.501 2.970 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -2.224 0.537 3.166 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 -1.541 -0.227 0.081 0.00 0.00 +0.144 C BRANCH 36 42 ATOM 37 C LIG 1 -4.088 -1.854 -2.276 0.00 0.00 +0.042 A ATOM 38 N LIG 1 -3.314 -2.606 -3.094 0.00 0.00 -0.258 NA ATOM 39 C LIG 1 -1.979 -2.592 -2.865 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -1.365 -1.848 -1.864 0.00 0.00 +0.064 A ATOM 41 CL LIG 1 0.351 -1.942 -1.700 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -2.163 -1.049 -1.031 0.00 0.00 -0.009 A ATOM 43 C LIG 1 -3.552 -1.079 -1.247 0.00 0.00 +0.030 A BRANCH 37 44 ATOM 44 C LIG 1 -5.573 -1.866 -2.541 0.00 0.00 +0.057 C BRANCH 44 45 ATOM 45 C LIG 1 -6.314 -3.039 -1.891 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 C LIG 1 -6.782 -2.747 -0.467 0.00 0.00 +0.160 C BRANCH 46 48 ATOM 47 C LIG 1 -6.075 -2.339 1.741 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -5.669 -2.670 0.419 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 36 42 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 13