REMARK Name = BDB035855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.544 0.080 -0.012 0.00 0.00 -0.029 C ATOM 2 C LIG 1 0.755 0.873 -0.121 0.00 0.00 +0.106 C ATOM 3 C LIG 1 0.703 2.120 0.805 0.00 0.00 +0.165 C ATOM 4 N LIG 1 -0.544 2.892 0.682 0.00 0.00 -0.281 NA ATOM 5 C LIG 1 -1.622 2.206 0.499 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.670 0.724 0.352 0.00 0.00 +0.030 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.923 2.927 0.450 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -3.967 2.532 -0.394 0.00 0.00 +0.136 A ATOM 9 F LIG 1 -3.830 1.483 -1.218 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -5.174 3.232 -0.427 0.00 0.00 +0.087 A ATOM 11 C LIG 1 -5.332 4.347 0.389 0.00 0.00 +0.155 A ATOM 12 C LIG 1 -4.291 4.759 1.221 0.00 0.00 +0.165 A ATOM 13 F LIG 1 -4.438 5.837 2.004 0.00 0.00 -0.202 F ATOM 14 C LIG 1 -3.087 4.062 1.253 0.00 0.00 +0.055 A BRANCH 11 15 ATOM 15 O LIG 1 -6.499 5.057 0.386 0.00 0.00 -0.504 OA ATOM 16 H LIG 1 -7.123 4.665 -0.247 0.00 0.00 +0.292 HD ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 2 17 ATOM 17 N LIG 1 1.953 0.014 0.049 0.00 0.00 -0.292 NA ATOM 18 C LIG 1 3.153 0.623 -0.573 0.00 0.00 +0.109 C ATOM 19 C LIG 1 4.340 -0.396 -0.637 0.00 0.00 +0.061 C ATOM 20 C LIG 1 4.623 -0.917 0.789 0.00 0.00 +0.027 C ATOM 21 C LIG 1 3.358 -1.391 1.509 0.00 0.00 +0.017 C ATOM 22 C LIG 1 2.248 -0.342 1.447 0.00 0.00 +0.085 C BRANCH 19 23 ATOM 23 N LIG 1 3.920 -1.546 -1.487 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 2.969 -1.793 -1.195 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 3.802 -1.185 -2.439 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 5.580 0.293 -1.275 0.00 0.00 +0.201 C BRANCH 26 27 ATOM 27 C LIG 1 6.833 -0.587 -1.306 0.00 0.00 +0.371 C ATOM 28 F LIG 1 7.351 -0.723 -0.060 0.00 0.00 -0.206 F ATOM 29 F LIG 1 7.786 0.072 -2.031 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 5.242 0.731 -2.613 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 6.080 1.027 -3.022 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 2 17 BRANCH 1 32 ATOM 32 C LIG 1 -0.486 -1.384 -0.398 0.00 0.00 +0.157 C BRANCH 32 37 ATOM 33 C LIG 1 -4.536 -3.969 0.250 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -3.613 -3.171 -0.448 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -3.596 -2.675 -1.738 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -2.472 -1.994 -1.819 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -1.775 -2.014 -0.639 0.00 0.00 -0.311 N ATOM 38 C LIG 1 -2.490 -2.763 0.254 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -2.186 -3.036 1.533 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -3.144 -3.797 2.100 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -4.286 -4.261 1.546 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -5.705 -4.455 -0.320 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -6.406 -4.681 0.372 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -5.996 -3.946 -1.147 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 10