REMARK Name = BDB040028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.114 -1.119 -0.518 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.455 -0.051 0.099 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.834 1.071 0.382 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.906 -0.507 0.406 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.936 0.193 1.008 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.160 -0.465 1.186 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.298 -1.809 0.759 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.240 -2.508 0.148 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.039 -1.824 -0.019 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.246 -2.285 -0.626 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.609 0.044 -1.396 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.270 0.012 -0.932 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.453 -1.128 -0.999 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.003 -2.286 -1.560 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.319 -2.299 -2.024 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.104 -1.152 -1.940 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.498 1.389 -1.286 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.817 2.677 -1.826 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.977 3.017 -2.618 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.531 1.698 -2.399 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.042 1.570 0.140 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.449 2.868 0.303 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 7.846 1.857 2.620 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.953 0.828 1.620 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.173 0.664 0.504 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.617 -0.388 -0.158 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.681 -0.916 0.531 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.873 -0.174 1.595 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.394 -3.930 -0.318 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.601 -4.482 -0.022 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.458 -4.753 0.231 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.243 -4.047 -1.666 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.325 0.248 1.845 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.537 0.261 1.005 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -6.702 0.667 1.810 0.00 0.00 +0.090 C ATOM 36 C LIG 1 -8.007 0.605 1.000 0.00 0.00 +0.029 C ATOM 37 C LIG 1 -7.879 1.480 -0.257 0.00 0.00 +0.008 C ATOM 38 C LIG 1 -6.616 1.148 -1.046 0.00 0.00 +0.016 C ATOM 39 C LIG 1 -5.374 1.160 -0.152 0.00 0.00 +0.085 C BRANCH 36 40 ATOM 40 C LIG 1 -8.384 -0.849 0.683 0.00 0.00 +0.160 C BRANCH 40 41 ATOM 41 O LIG 1 -9.671 -0.915 0.077 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 -9.565 -0.662 -0.856 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9