REMARK Name = BDB060041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.680 -2.565 -1.450 0.00 0.00 +0.235 C ATOM 2 N LIG 1 0.251 -1.592 -1.726 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.669 -1.844 -1.431 0.00 0.00 +0.165 C ATOM 4 C LIG 1 2.413 -0.709 -2.147 0.00 0.00 +0.068 C ATOM 5 C LIG 1 1.386 0.429 -2.201 0.00 0.00 +0.081 C ATOM 6 C LIG 1 1.676 1.461 -3.278 0.00 0.00 +0.043 C ATOM 7 C LIG 1 0.063 -0.318 -2.419 0.00 0.00 +0.143 C ATOM 8 O LIG 1 -0.361 -3.584 -0.825 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 2.004 -1.855 0.079 0.00 0.00 +0.234 C ATOM 10 N LIG 1 1.273 -0.980 0.858 0.00 0.00 -0.310 N ATOM 11 H LIG 1 0.827 -0.214 0.357 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 2.962 -2.495 0.513 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 1.613 -0.740 2.242 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 2.483 0.484 2.370 0.00 0.00 -0.030 A ATOM 15 C LIG 1 3.859 0.410 2.117 0.00 0.00 +0.013 A ATOM 16 C LIG 1 4.677 1.548 2.203 0.00 0.00 -0.013 A ATOM 17 C LIG 1 4.117 2.798 2.542 0.00 0.00 +0.022 A ATOM 18 C LIG 1 5.001 3.898 2.611 0.00 0.00 +0.124 A ATOM 19 N LIG 1 6.327 3.806 2.383 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 6.824 2.591 2.073 0.00 0.00 +0.113 A ATOM 21 C LIG 1 2.729 2.861 2.799 0.00 0.00 +0.012 A ATOM 22 C LIG 1 6.051 1.450 1.967 0.00 0.00 +0.028 A ATOM 23 C LIG 1 1.925 1.721 2.706 0.00 0.00 +0.006 A BRANCH 18 24 ATOM 24 N LIG 1 4.563 5.185 2.954 0.00 0.00 -0.343 N ATOM 25 H LIG 1 5.390 5.776 2.889 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 3.821 5.495 2.337 0.00 0.00 +0.144 HD ENDBRANCH 18 24 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 9 BRANCH 5 27 ATOM 27 O LIG 1 1.325 1.103 -0.936 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 2.240 1.349 -0.690 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.152 -2.341 -1.851 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 C LIG 1 -2.605 -3.167 -3.083 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.323 -4.672 -2.948 0.00 0.00 +0.009 C BRANCH 30 33 ATOM 32 C LIG 1 -2.610 -3.179 -5.652 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -1.999 -2.594 -4.383 0.00 0.00 +0.002 C ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -2.954 -2.763 -0.669 0.00 0.00 -0.182 NA ATOM 35 H LIG 1 -2.526 -3.533 -0.133 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 S LIG 1 -3.713 -1.595 0.261 0.00 0.00 +0.034 S ATOM 37 O LIG 1 -4.396 -0.722 -0.670 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 -4.423 -2.320 1.294 0.00 0.00 -0.158 OA BRANCH 36 39 ATOM 39 C LIG 1 -2.327 -0.711 1.015 0.00 0.00 +0.220 C BRANCH 39 40 ATOM 40 C LIG 1 -2.869 0.447 1.821 0.00 0.00 -0.025 A ATOM 41 C LIG 1 -3.132 1.679 1.205 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -3.702 2.727 1.931 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -4.017 2.572 3.289 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -3.738 1.343 3.908 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -3.170 0.290 3.181 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 C LIG 1 -4.643 3.713 4.053 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -5.712 4.255 3.401 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.098 3.366 5.289 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -3.769 4.739 4.255 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 13