REMARK Name = BDB048094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.814 -1.725 1.364 0.00 0.00 +0.085 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.820 -3.948 0.819 0.00 0.00 +0.052 C ATOM 3 C LIG 1 -1.571 -2.533 0.304 0.00 0.00 +0.174 C BRANCH 3 4 ATOM 4 O LIG 1 -2.822 -1.882 0.074 0.00 0.00 -0.485 OA BRANCH 4 5 ATOM 5 C LIG 1 -3.449 -1.995 -1.135 0.00 0.00 +0.163 A ATOM 6 C LIG 1 -4.622 -1.236 -1.300 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -5.384 -1.317 -2.470 0.00 0.00 +0.070 A ATOM 8 C LIG 1 -4.945 -2.126 -3.510 0.00 0.00 +0.045 A ATOM 9 CL LIG 1 -5.849 -2.209 -4.972 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.774 -2.869 -3.377 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -3.032 -2.810 -2.190 0.00 0.00 +0.051 A BRANCH 6 12 ATOM 12 O LIG 1 -5.113 -0.434 -0.292 0.00 0.00 -0.452 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.428 0.733 -0.029 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -4.447 1.164 1.300 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.796 2.343 1.664 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.136 3.101 0.696 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.131 2.683 -0.635 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.781 1.502 -1.001 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.490 -0.313 0.881 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 0.312 0.361 1.855 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 1.644 0.498 1.584 0.00 0.00 +0.121 A ATOM 22 C LIG 1 2.409 -0.393 0.835 0.00 0.00 +0.058 A ATOM 23 C LIG 1 3.788 -0.176 0.626 0.00 0.00 +0.061 A ATOM 24 C LIG 1 4.401 0.962 1.202 0.00 0.00 -0.035 A ATOM 25 C LIG 1 3.620 1.837 1.974 0.00 0.00 +0.008 A ATOM 26 C LIG 1 2.260 1.601 2.167 0.00 0.00 +0.046 A BRANCH 23 27 ATOM 27 C LIG 1 4.567 -1.196 -0.179 0.00 0.00 +0.418 C ATOM 28 F LIG 1 3.779 -2.132 -0.783 0.00 0.00 -0.166 F ATOM 29 F LIG 1 5.297 -0.637 -1.185 0.00 0.00 -0.166 F ATOM 30 F LIG 1 5.451 -1.898 0.582 0.00 0.00 -0.166 F ENDBRANCH 23 27 BRANCH 24 31 ATOM 31 C LIG 1 5.871 1.284 1.012 0.00 0.00 +0.047 C BRANCH 31 32 ATOM 32 C LIG 1 6.139 2.146 -0.224 0.00 0.00 +0.125 C BRANCH 32 33 ATOM 33 C LIG 1 5.839 3.603 0.004 0.00 0.00 +0.305 C ATOM 34 O LIG 1 5.809 4.197 1.068 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 5.640 4.265 -1.154 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 5.479 5.193 -0.879 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 24 31 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13