REMARK Name = BDB031479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.754 -0.673 -0.468 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.127 -0.045 0.621 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.745 0.089 0.608 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.125 0.679 1.631 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.422 0.597 1.162 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.501 -0.064 -0.142 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.279 1.095 2.698 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.057 -0.379 -0.423 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.532 -1.010 -1.491 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.209 -1.499 -2.491 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.921 -1.161 -1.515 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.068 0.853 -1.240 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.021 0.383 -2.165 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.529 1.216 -3.166 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.082 2.530 -3.268 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.718 3.559 -4.490 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.123 3.014 -2.385 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.616 2.181 -1.384 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.808 -0.115 -1.806 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.280 -0.874 -0.576 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 5.094 -0.584 0.741 0.00 0.00 +0.029 C ATOM 22 C LIG 1 6.476 -1.268 0.815 0.00 0.00 +0.035 C ATOM 23 C LIG 1 7.576 -0.545 0.043 0.00 0.00 +0.160 C ATOM 24 O LIG 1 7.311 0.844 -0.142 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 6.675 1.429 0.984 0.00 0.00 +0.160 C ATOM 26 C LIG 1 5.242 0.916 1.093 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 4.450 -2.276 -0.864 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 3.948 -2.772 -0.195 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -2.342 -1.218 -0.016 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.849 -2.304 0.767 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -2.951 -3.338 0.859 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -3.144 -4.275 -0.317 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -2.556 -4.798 0.962 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -4.184 -2.878 1.602 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -4.899 -1.931 0.815 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -4.251 -1.545 0.195 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 -2.579 0.941 1.981 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -3.443 2.050 1.423 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -2.934 3.309 1.444 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -3.693 4.302 0.919 0.00 0.00 +0.130 A ATOM 41 C LIG 1 -4.948 4.104 0.367 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -5.461 2.809 0.361 0.00 0.00 +0.022 A ATOM 43 C LIG 1 -4.704 1.769 0.898 0.00 0.00 +0.026 A BRANCH 41 44 ATOM 44 C LIG 1 -5.684 5.201 -0.174 0.00 0.00 +0.101 C ATOM 45 N LIG 1 -6.282 6.096 -0.607 0.00 0.00 -0.191 NA ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12