REMARK Name = BDB014319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.188 -2.226 0.463 0.00 0.00 +0.052 A ATOM 2 N LIG 1 -0.355 -1.153 0.773 0.00 0.00 -0.331 N ATOM 3 C LIG 1 0.949 -1.450 0.387 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.892 -2.669 -0.283 0.00 0.00 +0.095 A ATOM 5 N LIG 1 1.954 -3.262 -0.859 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 3.084 -2.552 -0.741 0.00 0.00 +0.241 A ATOM 7 N LIG 1 3.240 -1.377 -0.097 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.182 -0.792 0.493 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -0.428 -3.148 -0.229 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.940 -1.876 -1.024 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.932 -2.125 0.059 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.561 -2.064 -0.226 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -2.612 -2.307 0.774 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -3.039 -2.653 2.059 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -4.402 -2.735 2.346 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.344 -2.474 1.350 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 4.331 -3.114 -1.372 0.00 0.00 +0.375 C ATOM 18 O LIG 1 5.446 -2.617 -1.355 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.132 -4.293 -2.007 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 5.015 -4.522 -2.362 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.338 0.423 1.174 0.00 0.00 -0.324 N ATOM 22 H LIG 1 2.021 0.258 2.127 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.688 1.023 1.167 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.905 1.694 2.533 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.798 2.100 0.071 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.762 1.677 -1.428 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.299 1.621 -1.393 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.238 2.621 -0.222 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -0.808 0.065 1.451 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.616 0.998 0.574 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -1.051 1.749 -0.470 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -1.897 2.509 -1.294 0.00 0.00 +0.035 A ATOM 33 C LIG 1 -3.271 2.633 -1.033 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -3.810 1.944 0.055 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.992 1.139 0.847 0.00 0.00 +0.008 A BRANCH 33 36 ATOM 36 C LIG 1 -4.152 3.454 -1.937 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -5.197 4.032 -1.280 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.492 4.476 -2.550 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.705 2.713 -2.937 0.00 0.00 -0.166 F ENDBRANCH 33 36 BRANCH 31 40 ATOM 40 N LIG 1 0.284 1.614 -0.854 0.00 0.00 -0.358 N ATOM 41 H LIG 1 0.654 2.368 -1.422 0.00 0.00 +0.142 HD ATOM 42 H LIG 1 0.945 1.344 -0.125 0.00 0.00 +0.142 HD ENDBRANCH 31 40 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10