REMARK Name = BDB040077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.950 0.433 -0.124 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.399 1.315 -1.086 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.007 1.433 -1.273 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.185 0.647 -0.470 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.307 0.560 -0.423 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.562 -0.404 0.641 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.367 -0.891 1.182 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.158 -1.696 2.072 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.729 -0.219 0.470 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.092 -0.350 0.662 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.880 -0.753 1.050 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.005 -0.177 0.425 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.352 -0.456 0.790 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.509 -1.383 1.838 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.416 -1.978 2.470 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.115 -1.663 2.080 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.615 0.294 -0.001 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.561 0.197 -1.549 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.947 1.512 -1.637 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.367 1.808 -0.277 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.971 -0.061 0.624 0.00 0.00 +0.248 C ATOM 22 F LIG 1 8.102 -1.424 0.558 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 9.227 0.540 0.085 0.00 0.00 +0.168 A ATOM 24 N LIG 1 10.486 0.120 0.448 0.00 0.00 -0.318 N ATOM 25 C LIG 1 10.829 -0.949 1.350 0.00 0.00 +0.151 C ATOM 26 C LIG 1 11.366 0.911 -0.222 0.00 0.00 +0.224 A ATOM 27 N LIG 1 10.702 1.769 -0.960 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 9.364 1.534 -0.768 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.426 2.369 -2.297 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.441 3.262 -1.742 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.358 3.109 -2.958 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.281 1.709 -3.255 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.453 0.344 0.073 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -6.237 -1.365 0.329 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.979 -0.965 -0.356 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -5.287 -0.914 -1.813 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -6.705 -0.370 -2.186 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -7.341 0.421 -1.118 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 -7.381 -0.315 0.167 0.00 0.00 +0.103 C BRANCH 34 41 ATOM 40 C LIG 1 -5.689 -0.981 2.877 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -6.116 -1.946 1.772 0.00 0.00 +0.001 C ATOM 42 C LIG 1 -5.202 -3.177 1.792 0.00 0.00 +0.009 C ENDBRANCH 34 41 BRANCH 38 43 ATOM 43 C LIG 1 -8.682 0.945 -1.482 0.00 0.00 +0.198 C BRANCH 43 44 ATOM 44 C LIG 1 -8.822 1.802 -2.757 0.00 0.00 +0.402 C ATOM 45 F LIG 1 -10.044 2.384 -2.798 0.00 0.00 -0.169 F ATOM 46 F LIG 1 -7.902 2.787 -2.814 0.00 0.00 -0.169 F ATOM 47 F LIG 1 -8.701 1.050 -3.874 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 10