REMARK Name = BDB034563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.722 -0.019 0.120 0.00 0.00 +0.165 C ATOM 2 N LIG 1 -3.023 -0.712 0.174 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -4.094 0.254 0.435 0.00 0.00 +0.152 C ATOM 4 C LIG 1 -3.504 1.604 0.018 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -2.046 1.447 0.428 0.00 0.00 +0.078 C ENDROOT BRANCH 1 7 ATOM 6 O LIG 1 -1.094 -1.073 2.211 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.714 -0.535 1.169 0.00 0.00 +0.236 C ATOM 8 N LIG 1 0.640 -0.357 0.900 0.00 0.00 -0.297 N ATOM 9 C LIG 1 1.632 -0.824 1.878 0.00 0.00 +0.127 C ATOM 10 C LIG 1 2.866 -1.486 1.234 0.00 0.00 +0.127 C ATOM 11 N LIG 1 3.416 -0.678 0.141 0.00 0.00 -0.297 N ATOM 12 C LIG 1 2.689 0.511 -0.288 0.00 0.00 +0.127 C ATOM 13 C LIG 1 1.179 0.219 -0.339 0.00 0.00 +0.127 C BRANCH 11 14 ATOM 14 C LIG 1 4.774 -0.736 -0.095 0.00 0.00 +0.218 A ATOM 15 N LIG 1 5.495 -1.729 0.457 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 6.816 -1.784 0.188 0.00 0.00 +0.128 A ATOM 17 C LIG 1 7.465 -0.882 -0.616 0.00 0.00 +0.091 A ATOM 18 C LIG 1 6.657 0.094 -1.145 0.00 0.00 +0.128 A ATOM 19 N LIG 1 5.333 0.186 -0.898 0.00 0.00 -0.222 NA BRANCH 17 20 ATOM 20 C LIG 1 8.910 -0.980 -0.937 0.00 0.00 +0.420 C ATOM 21 F LIG 1 9.515 0.238 -1.036 0.00 0.00 -0.166 F ATOM 22 F LIG 1 9.626 -1.677 -0.009 0.00 0.00 -0.166 F ATOM 23 F LIG 1 9.130 -1.605 -2.127 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 11 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 -3.280 -1.994 -0.284 0.00 0.00 +0.143 A ATOM 25 N LIG 1 -4.507 -2.297 -0.632 0.00 0.00 -0.156 NA ATOM 26 N LIG 1 -4.763 -3.542 -1.116 0.00 0.00 -0.241 N ATOM 27 H LIG 1 -5.726 -3.728 -1.393 0.00 0.00 +0.192 HD ATOM 28 C LIG 1 -3.849 -4.539 -1.301 0.00 0.00 +0.277 A ATOM 29 O LIG 1 -4.154 -5.618 -1.796 0.00 0.00 -0.266 OA ATOM 30 C LIG 1 -2.477 -4.231 -0.869 0.00 0.00 +0.124 A ATOM 31 C LIG 1 -2.194 -3.012 -0.391 0.00 0.00 +0.063 A BRANCH 30 32 ATOM 32 C LIG 1 -1.508 -5.341 -0.997 0.00 0.00 +0.423 C ATOM 33 F LIG 1 -1.880 -6.460 -0.328 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.278 -5.690 -2.287 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -0.292 -5.000 -0.490 0.00 0.00 -0.166 F ENDBRANCH 30 32 ENDBRANCH 2 24 BRANCH 4 36 ATOM 36 O LIG 1 -4.146 2.653 0.730 0.00 0.00 -0.484 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.965 3.946 0.321 0.00 0.00 +0.156 A ATOM 38 C LIG 1 -4.521 4.924 1.153 0.00 0.00 +0.165 A ATOM 39 F LIG 1 -5.162 4.565 2.276 0.00 0.00 -0.202 F ATOM 40 C LIG 1 -4.413 6.281 0.857 0.00 0.00 +0.042 A ATOM 41 C LIG 1 -3.740 6.681 -0.293 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -3.178 5.720 -1.135 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -3.291 4.357 -0.832 0.00 0.00 +0.048 A ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 7