REMARK Name = BDB038697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.235 0.634 1.487 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.422 0.484 2.817 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 -2.688 0.524 3.325 0.00 0.00 +0.146 A ATOM 4 C LIG 1 -3.796 0.702 2.505 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.616 0.856 1.127 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.307 0.827 0.626 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.284 0.460 -0.946 0.00 0.00 -0.030 A ATOM 8 C LIG 1 2.923 0.571 -1.269 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.007 0.548 -0.230 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.543 0.643 -0.283 0.00 0.00 +0.253 C ATOM 11 N LIG 1 0.092 0.577 1.029 0.00 0.00 -0.248 N ATOM 12 C LIG 1 1.185 0.421 1.981 0.00 0.00 +0.154 C ATOM 13 O LIG 1 -0.069 0.748 -1.330 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.382 0.416 1.101 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.713 0.299 1.425 0.00 0.00 +0.129 A ATOM 16 F LIG 1 4.092 0.165 2.700 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.668 0.318 0.408 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 5.336 0.459 -2.032 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 5.849 -0.894 -2.235 0.00 0.00 -0.310 NA ATOM 20 H LIG 1 5.068 -1.498 -2.492 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 6.859 -0.960 -3.303 0.00 0.00 +0.109 C BRANCH 21 22 ATOM 22 C LIG 1 8.241 -0.382 -2.939 0.00 0.00 +0.174 C BRANCH 22 24 ATOM 23 C LIG 1 8.624 -1.504 -0.871 0.00 0.00 +0.194 C ATOM 24 O LIG 1 9.068 -1.286 -2.203 0.00 0.00 -0.382 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 25 ATOM 25 C LIG 1 -4.766 1.043 0.222 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -5.792 0.080 0.077 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.891 0.339 -0.761 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -6.971 1.531 -1.484 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -5.952 2.477 -1.367 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -4.865 2.236 -0.521 0.00 0.00 +0.010 A BRANCH 26 31 ATOM 31 C LIG 1 -5.767 -1.194 0.791 0.00 0.00 +0.164 A ATOM 32 N LIG 1 -4.944 -2.259 0.521 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -3.970 -2.389 -0.528 0.00 0.00 +0.152 C ATOM 34 C LIG 1 -5.243 -3.214 1.444 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -6.199 -2.781 2.229 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -6.538 -1.516 1.812 0.00 0.00 -0.129 NA ENDBRANCH 26 31 BRANCH 28 37 ATOM 37 C LIG 1 -8.091 1.780 -2.344 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -8.989 1.982 -3.050 0.00 0.00 -0.191 NA ENDBRANCH 28 37 ENDBRANCH 5 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.890 0.328 4.822 0.00 0.00 +0.434 C ATOM 40 F LIG 1 -1.837 0.763 5.572 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -3.073 -0.980 5.159 0.00 0.00 -0.164 F ATOM 42 F LIG 1 -3.979 0.994 5.306 0.00 0.00 -0.164 F ENDBRANCH 3 39 TORSDOF 10