REMARK Name = BDB053840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.383 -1.435 -1.785 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 2.563 -1.715 -0.909 0.00 0.00 +0.223 C ATOM 3 N LIG 1 1.276 -2.201 -1.223 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 2.954 -1.622 0.576 0.00 0.00 +0.125 C ATOM 5 C LIG 1 3.918 -0.463 0.967 0.00 0.00 +0.104 C ATOM 6 C LIG 1 4.625 -0.795 2.313 0.00 0.00 +0.055 C ATOM 7 C LIG 1 3.848 -1.807 3.152 0.00 0.00 +0.084 C ATOM 8 N LIG 1 3.686 -3.088 2.464 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 2.886 -3.585 2.858 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 3.546 -2.966 1.006 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 3.120 0.855 0.977 0.00 0.00 -0.012 A ATOM 12 C LIG 1 2.857 1.518 -0.241 0.00 0.00 +0.047 A ATOM 13 C LIG 1 2.073 2.668 -0.272 0.00 0.00 +0.159 A ATOM 14 F LIG 1 1.813 3.259 -1.447 0.00 0.00 -0.202 F ATOM 15 C LIG 1 1.542 3.187 0.898 0.00 0.00 +0.158 A ATOM 16 F LIG 1 0.763 4.277 0.863 0.00 0.00 -0.202 F ATOM 17 C LIG 1 1.788 2.562 2.113 0.00 0.00 +0.041 A ATOM 18 C LIG 1 2.564 1.399 2.151 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 5.014 -0.323 0.053 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 5.339 0.591 0.098 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 0.830 -2.409 -2.602 0.00 0.00 +0.077 C ATOM 22 C LIG 1 1.719 -2.928 -3.699 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.205 -1.514 -3.751 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 0.229 -2.410 -0.205 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 -0.406 -1.104 0.173 0.00 0.00 -0.002 A ATOM 26 C LIG 1 -0.720 -0.662 1.501 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -1.304 0.608 1.407 0.00 0.00 +0.052 A ATOM 28 C LIG 1 -1.719 1.318 2.549 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -1.536 0.729 3.805 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -0.955 -0.528 3.925 0.00 0.00 +0.039 A ATOM 31 N LIG 1 -1.349 0.929 0.066 0.00 0.00 -0.342 N ATOM 32 C LIG 1 -0.550 -1.220 2.785 0.00 0.00 +0.133 A ATOM 33 F LIG 1 0.024 -2.424 2.931 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -0.813 -0.093 -0.677 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 -1.831 2.182 -0.509 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 -3.178 2.012 -1.167 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -4.335 1.810 -0.401 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -5.582 1.645 -1.014 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -5.691 1.686 -2.404 0.00 0.00 +0.127 A ATOM 40 C LIG 1 -4.540 1.872 -3.172 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -3.294 2.038 -2.562 0.00 0.00 +0.009 A BRANCH 39 42 ATOM 42 O LIG 1 -6.842 1.534 -3.125 0.00 0.00 -0.434 OA BRANCH 42 43 ATOM 43 C LIG 1 -8.056 1.699 -2.414 0.00 0.00 +0.541 C ATOM 44 F LIG 1 -9.059 1.736 -3.328 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -8.276 0.605 -1.643 0.00 0.00 -0.166 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10