REMARK Name = BDB041246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.521 0.637 -0.327 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -0.647 1.542 -1.470 0.00 0.00 +0.131 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.777 -0.047 1.662 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.754 0.430 0.344 0.00 0.00 +0.167 A ATOM 5 N LIG 1 -2.897 0.730 -0.312 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -4.065 0.538 0.329 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -4.187 0.048 1.572 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.033 -0.222 2.212 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.283 0.823 -0.410 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -5.622 0.139 -1.579 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -6.760 0.427 -2.266 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -7.552 1.385 -1.773 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -7.327 2.094 -0.667 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -6.188 1.795 -0.007 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -4.743 -0.959 -2.155 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -4.627 -2.288 -1.442 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -5.365 -2.206 -2.743 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.880 2.530 1.125 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -6.882 3.470 1.494 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 6 9 BRANCH 3 21 ATOM 20 C LIG 1 -0.637 -0.460 3.707 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -0.593 -0.308 2.294 0.00 0.00 -0.490 OA ENDBRANCH 3 21 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.188 -0.623 -0.603 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 1.670 -0.461 -0.457 0.00 0.00 -0.003 C ATOM 24 C LIG 1 2.652 0.254 -1.414 0.00 0.00 +0.006 C ATOM 25 C LIG 1 3.384 0.870 -0.210 0.00 0.00 +0.011 C ATOM 26 C LIG 1 4.309 -0.340 -0.163 0.00 0.00 +0.039 C ATOM 27 C LIG 1 3.363 -1.051 0.794 0.00 0.00 +0.011 C ATOM 28 C LIG 1 3.600 -0.953 -1.361 0.00 0.00 +0.011 C ATOM 29 C LIG 1 2.633 -1.671 -0.408 0.00 0.00 +0.006 C ATOM 30 C LIG 1 2.417 0.156 0.749 0.00 0.00 +0.006 C BRANCH 26 31 ATOM 31 C LIG 1 5.808 -0.260 0.003 0.00 0.00 +0.117 A ATOM 32 N LIG 1 6.677 -1.317 0.076 0.00 0.00 -0.336 N ATOM 33 C LIG 1 6.334 -2.715 0.006 0.00 0.00 +0.150 C ATOM 34 C LIG 1 7.939 -0.815 0.227 0.00 0.00 +0.119 A ATOM 35 C LIG 1 7.800 0.563 0.239 0.00 0.00 +0.162 A ATOM 36 N LIG 1 6.456 0.882 0.093 0.00 0.00 -0.228 NA BRANCH 35 37 ATOM 37 C LIG 1 8.865 1.611 0.377 0.00 0.00 +0.436 C ATOM 38 F LIG 1 9.051 2.313 -0.773 0.00 0.00 -0.164 F ATOM 39 F LIG 1 10.075 1.064 0.688 0.00 0.00 -0.164 F ATOM 40 F LIG 1 8.591 2.512 1.356 0.00 0.00 -0.164 F ENDBRANCH 35 37 ENDBRANCH 26 31 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9