REMARK Name = BDB027452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.369 0.911 -0.774 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -2.097 1.116 0.409 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.915 2.256 0.518 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -3.004 3.161 -0.540 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -2.301 2.979 -1.681 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -1.517 1.878 -1.771 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.846 4.376 -0.493 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.450 5.547 -1.173 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -4.227 6.709 -1.140 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -5.418 6.713 -0.429 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -6.165 7.823 -0.395 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.846 5.578 0.244 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -5.067 4.416 0.210 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 1.861 -1.066 -0.984 0.00 0.00 +0.077 C ATOM 15 C LIG 1 0.880 0.091 -0.577 0.00 0.00 +0.133 C ATOM 16 N LIG 1 -0.542 -0.217 -0.902 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -0.706 -0.965 -2.157 0.00 0.00 +0.105 C ATOM 18 C LIG 1 -0.112 -2.366 -1.986 0.00 0.00 +0.021 C ATOM 19 C LIG 1 1.095 -2.405 -1.040 0.00 0.00 +0.031 C BRANCH 14 22 ATOM 20 N LIG 1 5.000 -0.802 0.743 0.00 0.00 -0.269 N ATOM 21 N LIG 1 4.226 -0.583 -0.339 0.00 0.00 -0.174 NA ATOM 22 C LIG 1 3.034 -1.116 -0.010 0.00 0.00 +0.084 A ATOM 23 C LIG 1 3.062 -1.651 1.303 0.00 0.00 +0.046 A ATOM 24 C LIG 1 4.340 -1.435 1.756 0.00 0.00 +0.109 A BRANCH 20 26 ATOM 25 C LIG 1 6.506 1.151 0.629 0.00 0.00 +0.032 C ATOM 26 C LIG 1 6.393 -0.368 0.753 0.00 0.00 +0.101 C ATOM 27 C LIG 1 7.208 -1.078 -0.327 0.00 0.00 +0.032 C ENDBRANCH 20 26 ENDBRANCH 14 22 BRANCH 14 28 ATOM 28 N LIG 1 2.421 -0.819 -2.349 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 3.048 -1.601 -2.551 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 3.083 -0.044 -2.228 0.00 0.00 +0.119 HD ENDBRANCH 14 28 ENDBRANCH 1 16 BRANCH 2 31 ATOM 31 C LIG 1 -2.017 0.153 1.572 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -2.458 -1.196 1.256 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -1.882 -2.345 1.727 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -2.646 -3.369 1.190 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -2.255 -4.681 1.506 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -1.197 -4.860 2.329 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 -0.550 -3.767 2.786 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -3.690 -2.866 0.441 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 -0.815 -2.467 2.538 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -3.546 -1.558 0.506 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 -2.920 -5.806 1.035 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.774 -6.611 1.629 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -3.866 -5.611 0.726 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8