REMARK Name = BDB025565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 1.495 -0.183 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.604 1.032 0.300 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.790 -0.312 0.576 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -0.813 -1.072 0.568 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.566 2.131 0.303 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.060 3.026 -0.827 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.542 2.916 -0.720 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.806 0.751 0.824 0.00 0.00 -0.299 N ATOM 9 H LIG 1 1.737 -0.013 0.151 0.00 0.00 +0.150 HD ATOM 10 C LIG 1 0.679 1.528 1.001 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.474 2.185 2.022 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.759 0.563 1.925 0.00 0.00 +0.208 C BRANCH 12 16 ATOM 13 C LIG 1 6.698 0.083 0.116 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.807 -0.998 0.165 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.541 -0.862 0.749 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.143 0.359 1.315 0.00 0.00 -0.019 A ATOM 17 C LIG 1 5.035 1.445 1.253 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.298 1.308 0.664 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.436 -0.753 -2.923 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.362 -0.450 -1.798 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.015 -0.075 -0.506 0.00 0.00 +0.042 A ATOM 22 S LIG 1 9.444 0.183 0.419 0.00 0.00 -0.075 S ATOM 23 C LIG 1 10.388 -0.235 -0.944 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.727 -0.532 -2.039 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 BRANCH 12 25 ATOM 25 C LIG 1 2.345 -0.524 2.957 0.00 0.00 +0.412 C ATOM 26 F LIG 1 3.278 -0.662 3.932 0.00 0.00 -0.168 F ATOM 27 F LIG 1 2.187 -1.737 2.378 0.00 0.00 -0.168 F ATOM 28 F LIG 1 1.177 -0.220 3.571 0.00 0.00 -0.168 F ENDBRANCH 12 25 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 29 ATOM 29 O LIG 1 -2.495 2.538 -2.097 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -2.502 1.559 -2.082 0.00 0.00 +0.210 HD ENDBRANCH 6 29 BRANCH 3 31 ATOM 31 C LIG 1 -3.225 -0.811 0.855 0.00 0.00 +0.200 C BRANCH 31 32 ATOM 32 N LIG 1 -4.000 -0.733 -0.383 0.00 0.00 -0.239 N ATOM 33 N LIG 1 -3.408 -0.886 -1.584 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -4.298 -0.577 -2.516 0.00 0.00 -0.134 NA ATOM 35 C LIG 1 -5.458 -0.238 -1.891 0.00 0.00 +0.086 A ATOM 36 C LIG 1 -5.301 -0.333 -0.533 0.00 0.00 +0.134 A BRANCH 35 37 ATOM 37 C LIG 1 -6.739 0.188 -2.638 0.00 0.00 +0.041 C ATOM 38 C LIG 1 -7.564 1.349 -2.147 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -6.721 1.500 -3.379 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.322 -2.214 1.562 0.00 0.00 -0.007 C ATOM 41 C LIG 1 -2.468 -2.227 2.851 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -4.783 -2.483 1.999 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -2.882 -3.381 0.659 0.00 0.00 +0.013 C ENDBRANCH 31 40 ENDBRANCH 3 31 TORSDOF 10