REMARK Name = BDB040701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.620 0.974 -1.782 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -1.538 2.201 -2.526 0.00 0.00 +0.129 C ATOM 3 C LIG 1 -0.145 1.737 -2.996 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -0.638 0.327 -2.612 0.00 0.00 +0.129 C ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -6.137 1.613 0.072 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -5.047 0.635 -0.272 0.00 0.00 -0.042 A ATOM 7 C LIG 1 -5.132 -0.759 -0.082 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.011 -1.530 -0.456 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -4.034 -2.859 -0.266 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.860 -0.977 -1.009 0.00 0.00 +0.061 A ATOM 11 C LIG 1 -2.777 0.392 -1.228 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.872 1.179 -0.847 0.00 0.00 +0.027 A BRANCH 7 13 ATOM 13 C LIG 1 -6.296 -1.546 0.515 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -7.687 -0.964 0.335 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -8.224 -0.845 -0.765 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -8.336 -0.533 1.468 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -9.252 -0.133 1.319 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -7.805 -0.344 2.720 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -8.429 0.263 3.585 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -6.394 -0.833 2.935 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -6.060 -1.960 1.975 0.00 0.00 +0.027 C ENDBRANCH 7 13 ENDBRANCH 1 11 BRANCH 3 22 ATOM 22 N LIG 1 0.985 2.243 -2.184 0.00 0.00 -0.275 N ATOM 23 H LIG 1 0.827 2.748 -1.322 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 2.261 1.807 -2.365 0.00 0.00 +0.401 C ATOM 25 O LIG 1 2.632 1.051 -3.250 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 3.057 2.323 -1.396 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 4.440 1.907 -1.476 0.00 0.00 +0.213 C ATOM 28 C LIG 1 4.750 0.437 -1.154 0.00 0.00 +0.155 C ATOM 29 N LIG 1 5.884 0.915 -0.347 0.00 0.00 -0.278 N ATOM 30 C LIG 1 6.339 0.265 0.789 0.00 0.00 +0.305 C ATOM 31 N LIG 1 6.841 -1.024 0.608 0.00 0.00 -0.285 N ATOM 32 C LIG 1 6.955 -1.677 -0.689 0.00 0.00 +0.134 C ATOM 33 O LIG 1 6.309 0.820 1.889 0.00 0.00 -0.252 OA ATOM 34 C LIG 1 5.310 2.272 -0.269 0.00 0.00 +0.155 C BRANCH 31 35 ATOM 35 C LIG 1 7.123 -1.837 1.770 0.00 0.00 +0.077 C ATOM 36 C LIG 1 8.420 -2.594 1.933 0.00 0.00 +0.024 C ATOM 37 C LIG 1 8.136 -1.412 2.804 0.00 0.00 +0.024 C ENDBRANCH 31 35 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 6