REMARK Name = BDB035318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.871 -0.163 0.450 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.820 -1.494 0.233 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 -1.875 -2.298 0.514 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -3.043 -1.752 1.035 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.139 -0.379 1.272 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.025 0.415 0.976 0.00 0.00 +0.055 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 4.515 1.944 -0.790 0.00 0.00 +0.033 A ATOM 8 N LIG 1 3.906 0.766 -0.395 0.00 0.00 -0.351 N ATOM 9 H LIG 1 4.388 -0.115 -0.254 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 2.559 0.971 -0.275 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.318 2.275 -0.585 0.00 0.00 +0.096 A ATOM 12 N LIG 1 1.046 2.830 -0.572 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 0.125 1.971 -0.242 0.00 0.00 +0.209 A ATOM 14 N LIG 1 0.270 0.630 0.111 0.00 0.00 -0.250 N ATOM 15 C LIG 1 1.544 0.040 0.115 0.00 0.00 +0.284 A ATOM 16 O LIG 1 1.841 -1.098 0.463 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 3.524 2.907 -0.913 0.00 0.00 +0.052 A BRANCH 7 18 ATOM 18 C LIG 1 5.988 2.020 -0.992 0.00 0.00 +0.134 C BRANCH 18 19 ATOM 19 N LIG 1 6.412 0.891 -1.810 0.00 0.00 -0.308 NA ATOM 20 H LIG 1 5.913 0.935 -2.698 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.857 0.894 -2.084 0.00 0.00 +0.109 C BRANCH 21 22 ATOM 22 C LIG 1 8.761 0.612 -0.871 0.00 0.00 +0.174 C BRANCH 22 24 ATOM 23 C LIG 1 9.306 -0.987 0.776 0.00 0.00 +0.194 C ATOM 24 O LIG 1 8.524 -0.707 -0.376 0.00 0.00 -0.382 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 14 BRANCH 5 25 ATOM 25 C LIG 1 -4.372 0.211 1.828 0.00 0.00 -0.005 A ATOM 26 C LIG 1 -5.633 0.094 1.200 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -6.795 0.604 1.790 0.00 0.00 +0.052 A ATOM 28 C LIG 1 -6.701 1.269 3.003 0.00 0.00 +0.124 A ATOM 29 F LIG 1 -7.805 1.771 3.568 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -5.476 1.423 3.640 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -4.320 0.894 3.059 0.00 0.00 +0.012 A BRANCH 26 32 ATOM 32 C LIG 1 -5.796 -0.586 -0.102 0.00 0.00 +0.248 C ATOM 33 N LIG 1 -5.205 0.014 -1.185 0.00 0.00 -0.286 N ATOM 34 C LIG 1 -4.961 1.425 -1.442 0.00 0.00 +0.185 C ATOM 35 C LIG 1 -4.871 1.072 -2.939 0.00 0.00 +0.280 C ATOM 36 F LIG 1 -3.618 1.064 -3.456 0.00 0.00 -0.202 F ATOM 37 F LIG 1 -5.620 1.840 -3.765 0.00 0.00 -0.202 F ATOM 38 C LIG 1 -5.459 -0.305 -2.585 0.00 0.00 +0.185 C ATOM 39 O LIG 1 -6.436 -1.629 -0.157 0.00 0.00 -0.270 OA ENDBRANCH 26 32 ENDBRANCH 5 25 BRANCH 3 40 ATOM 40 C LIG 1 -1.699 -3.775 0.221 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -2.365 -4.848 1.048 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.820 -4.601 -0.363 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 9