REMARK Name = BDB031462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.678 -0.539 1.096 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.988 0.679 0.925 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.796 0.676 0.220 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.930 1.801 -0.132 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.196 1.290 -0.768 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.036 -0.144 -1.044 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.226 2.963 0.070 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.248 -0.469 -0.330 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.914 -1.664 -0.183 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.420 -2.792 -0.707 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.116 -1.708 0.532 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 0.085 -0.444 -2.551 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.774 -1.365 -3.181 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.667 -1.635 -4.549 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.301 -0.987 -5.309 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.433 -1.318 -6.992 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.163 -0.071 -4.715 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.057 0.199 -3.347 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.673 -0.447 3.397 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.978 -0.559 1.899 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.874 -1.779 1.649 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.753 0.588 1.533 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.831 0.588 0.563 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.058 -0.962 -0.460 0.00 0.00 -0.344 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.817 -0.491 0.647 0.00 0.00 +0.127 C ATOM 26 C LIG 1 -1.978 -1.586 1.713 0.00 0.00 +0.043 C ATOM 27 C LIG 1 -2.967 -2.564 1.076 0.00 0.00 +0.008 C ATOM 28 C LIG 1 -3.927 -1.682 0.287 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -3.262 -0.307 0.178 0.00 0.00 +0.032 C BRANCH 26 30 ATOM 30 C LIG 1 -0.681 -2.255 2.142 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 O LIG 1 -0.912 -3.105 3.261 0.00 0.00 -0.395 OA ATOM 32 H LIG 1 -1.454 -3.852 2.954 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 33 ATOM 33 C LIG 1 -1.082 2.158 -1.542 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -2.157 2.878 -0.747 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -3.443 2.658 -1.133 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -4.431 3.305 -0.467 0.00 0.00 +0.130 A ATOM 37 C LIG 1 -4.208 4.181 0.580 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -2.890 4.413 0.960 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -1.855 3.761 0.287 0.00 0.00 +0.026 A BRANCH 37 40 ATOM 40 C LIG 1 -5.300 4.824 1.237 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -6.190 5.343 1.771 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10