REMARK Name = BDB040054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.821 -0.950 -0.480 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.398 -1.804 0.568 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.036 -2.069 0.808 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.111 -1.454 -0.030 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.381 -1.531 -0.025 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.774 -0.670 -1.134 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.345 -0.111 -1.762 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.441 0.656 -2.702 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.530 -0.617 -1.057 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.863 -0.348 -1.308 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.135 -0.468 -1.493 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.171 -1.071 -0.753 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.545 -0.906 -1.056 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.844 -0.089 -2.160 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.842 0.519 -2.911 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.500 0.330 -2.579 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.696 -1.587 -0.166 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.942 -2.172 -0.883 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.851 -3.393 -0.102 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.485 -3.066 0.247 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.056 -0.733 1.058 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.945 -0.666 1.856 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.544 0.628 0.688 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -5.876 1.809 0.892 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -4.597 2.011 1.518 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -6.664 2.786 0.367 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.755 2.252 -0.128 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.683 0.897 0.077 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 1.589 -2.965 1.931 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.854 -2.292 2.860 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.606 -3.559 2.608 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.787 -3.974 1.492 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.299 -0.692 -0.703 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.121 1.703 0.203 0.00 0.00 +0.092 C ATOM 35 C LIG 1 7.358 0.169 0.226 0.00 0.00 +0.120 C ATOM 36 N LIG 1 5.928 -0.080 0.473 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 5.647 1.364 0.550 0.00 0.00 +0.120 C ATOM 38 C LIG 1 7.343 2.316 -1.178 0.00 0.00 +0.044 C BRANCH 34 40 ATOM 39 C LIG 1 7.482 3.764 1.502 0.00 0.00 +0.194 C ATOM 40 O LIG 1 7.883 2.433 1.206 0.00 0.00 -0.374 OA ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 8