REMARK Name = BDB010036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.724 -1.687 0.720 0.00 0.00 -0.315 N ATOM 2 C LIG 1 0.629 -1.958 0.737 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.701 -3.301 0.404 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.841 -3.997 0.299 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 2.919 -3.258 0.580 0.00 0.00 +0.242 A ATOM 6 N LIG 1 2.946 -1.950 0.922 0.00 0.00 -0.205 NA ATOM 7 N LIG 1 -0.535 -3.837 0.200 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.798 -1.247 0.995 0.00 0.00 +0.149 A ATOM 9 C LIG 1 -1.395 -2.871 0.453 0.00 0.00 +0.144 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.847 -3.037 0.398 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.457 -3.399 -0.811 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -4.848 -3.554 -0.895 0.00 0.00 -0.050 A ATOM 13 C LIG 1 -5.486 -3.973 -2.186 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -5.623 -3.381 0.257 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -5.021 -3.048 1.471 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.637 -2.881 1.543 0.00 0.00 +0.011 A ENDBRANCH 9 10 BRANCH 5 17 ATOM 17 C LIG 1 4.243 -3.972 0.494 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.431 -5.144 0.214 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 5.305 -3.174 0.764 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 6.072 -3.774 0.672 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 5 17 BRANCH 8 21 ATOM 21 N LIG 1 1.831 0.095 1.343 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.067 0.647 0.976 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.123 0.789 1.327 0.00 0.00 +0.072 C ATOM 24 C LIG 1 2.979 2.041 2.194 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.561 1.107 -0.109 0.00 0.00 +0.009 C ATOM 26 C LIG 1 2.721 2.064 -1.003 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.046 2.469 -1.683 0.00 0.00 +0.001 C ATOM 28 C LIG 1 4.760 2.063 -0.375 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 1 29 ATOM 29 C LIG 1 -1.350 -0.390 0.954 0.00 0.00 +0.162 C BRANCH 29 31 ATOM 30 C LIG 1 -1.020 1.929 -0.026 0.00 0.00 +0.126 A ATOM 31 C LIG 1 -1.246 0.553 -0.232 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -1.456 0.094 -1.544 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -1.403 0.970 -2.629 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.162 2.333 -2.428 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -0.969 2.802 -1.118 0.00 0.00 +0.058 A BRANCH 34 36 ATOM 36 C LIG 1 -1.072 3.284 -3.596 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -1.606 4.507 -3.321 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.216 3.515 -3.972 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.716 2.838 -4.709 0.00 0.00 -0.166 F ENDBRANCH 34 36 BRANCH 30 40 ATOM 40 O LIG 1 -0.830 2.309 1.276 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 -0.676 3.870 3.067 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -0.760 3.707 1.560 0.00 0.00 +0.225 C ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 11