REMARK Name = BDB049995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.200 -0.037 -0.205 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.016 0.958 -0.726 0.00 0.00 +0.169 A ATOM 3 F LIG 1 -0.500 2.145 -1.078 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.384 0.734 -0.887 0.00 0.00 +0.181 A ATOM 5 F LIG 1 -3.111 1.714 -1.444 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.981 -0.488 -0.531 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -2.130 -1.483 0.010 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -0.749 -1.268 0.156 0.00 0.00 +0.029 A ENDROOT BRANCH 1 10 ATOM 9 N LIG 1 2.008 -0.632 0.548 0.00 0.00 -0.187 NA ATOM 10 C LIG 1 1.242 0.224 -0.052 0.00 0.00 +0.141 C BRANCH 9 13 ATOM 11 O LIG 1 3.647 0.684 -1.454 0.00 0.00 -0.265 OA ATOM 12 C LIG 1 4.112 0.209 -0.421 0.00 0.00 +0.299 C ATOM 13 N LIG 1 3.352 -0.353 0.605 0.00 0.00 -0.200 N ATOM 14 H LIG 1 3.872 -0.903 1.285 0.00 0.00 +0.178 HD BRANCH 12 15 ATOM 15 C LIG 1 5.538 0.165 -0.154 0.00 0.00 +0.191 A ATOM 16 O LIG 1 5.995 -0.426 0.998 0.00 0.00 -0.453 OA ATOM 17 C LIG 1 7.356 -0.322 0.994 0.00 0.00 +0.131 A ATOM 18 C LIG 1 7.779 0.315 -0.153 0.00 0.00 +0.048 A ATOM 19 C LIG 1 6.613 0.628 -0.889 0.00 0.00 +0.055 A BRANCH 17 20 ATOM 20 C LIG 1 8.069 -0.901 2.156 0.00 0.00 +0.230 C BRANCH 20 21 ATOM 21 O LIG 1 8.192 -2.299 1.930 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 7.301 -2.626 1.713 0.00 0.00 +0.210 HD ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 12 15 ENDBRANCH 9 13 ENDBRANCH 1 10 BRANCH 6 23 ATOM 23 N LIG 1 -4.368 -0.732 -0.632 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -4.600 -1.717 -0.820 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 -5.505 0.098 -0.637 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -6.684 -0.365 -1.246 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -6.702 -1.594 -1.788 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -7.843 0.404 -1.309 0.00 0.00 +0.054 A ATOM 29 C LIG 1 -7.837 1.677 -0.751 0.00 0.00 +0.016 A ATOM 30 I LIG 1 -9.549 2.850 -0.829 0.00 0.00 -0.044 I ATOM 31 C LIG 1 -6.685 2.169 -0.137 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -5.528 1.381 -0.082 0.00 0.00 +0.027 A ENDBRANCH 23 25 ENDBRANCH 6 23 BRANCH 7 33 ATOM 33 C LIG 1 -2.693 -2.801 0.389 0.00 0.00 +0.339 C ATOM 34 O LIG 1 -3.535 -3.368 -0.286 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.215 -3.286 1.552 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 -1.667 -2.675 2.080 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 7 33 TORSDOF 9