REMARK Name = BDB010239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.706 -1.847 -0.361 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.749 -0.863 -0.530 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.406 -1.290 0.090 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.072 -2.541 0.581 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.921 -3.346 1.239 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.143 -2.804 1.348 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.559 -1.602 0.905 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.692 -0.790 0.268 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.221 -2.866 0.307 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.462 -2.766 -2.572 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -3.538 -3.034 -1.379 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -2.949 -1.741 -0.911 0.00 0.00 -0.294 N ATOM 13 C LIG 1 -3.925 -0.934 -0.133 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -4.620 -1.770 0.952 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -5.266 -2.918 0.386 0.00 0.00 -0.376 OA ATOM 16 C LIG 1 -4.288 -3.764 -0.242 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 3.139 -3.639 2.055 0.00 0.00 +0.220 A ATOM 18 N LIG 1 2.779 -4.853 2.503 0.00 0.00 -0.269 N ATOM 19 H LIG 1 1.877 -5.292 2.416 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 3.855 -5.385 3.097 0.00 0.00 +0.440 A ATOM 21 O LIG 1 3.913 -6.482 3.626 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 4.888 -4.484 3.012 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 4.372 -3.342 2.316 0.00 0.00 -0.051 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 N LIG 1 2.093 0.462 -0.178 0.00 0.00 -0.324 N ATOM 25 H LIG 1 1.361 1.158 -0.124 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 3.402 0.964 0.254 0.00 0.00 +0.072 C ATOM 27 C LIG 1 3.307 1.525 1.676 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 3.909 2.070 -0.683 0.00 0.00 +0.009 C ATOM 29 C LIG 1 3.024 3.312 -0.993 0.00 0.00 +0.005 C ATOM 30 C LIG 1 3.642 3.307 -2.406 0.00 0.00 +0.001 C ATOM 31 C LIG 1 3.903 1.798 -2.215 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.889 0.309 -1.382 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 -1.076 1.623 -0.647 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.109 2.799 -1.416 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.259 4.050 -0.814 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.376 4.161 0.577 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -1.361 2.991 1.348 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.213 1.738 0.744 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.559 5.510 1.230 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.022 5.572 2.481 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.983 6.525 0.528 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.871 5.844 1.367 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8