REMARK Name = BDB035961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.312 -1.815 0.266 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.091 -1.675 0.187 0.00 0.00 +0.106 A ATOM 3 C LIG 1 0.337 -1.434 -1.152 0.00 0.00 +0.173 A ATOM 4 C LIG 1 1.611 -1.225 -1.695 0.00 0.00 +0.055 A ATOM 5 C LIG 1 2.718 -1.260 -0.814 0.00 0.00 -0.016 A ATOM 6 C LIG 1 2.485 -1.506 0.540 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.428 -1.531 1.688 0.00 0.00 +0.080 C ATOM 8 C LIG 1 2.526 -2.164 2.749 0.00 0.00 +0.234 C ATOM 9 O LIG 1 1.147 -1.902 2.406 0.00 0.00 -0.491 OA ATOM 10 O LIG 1 -0.844 -1.427 -1.824 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.194 -1.706 1.034 0.00 0.00 +0.138 A ATOM 12 N LIG 1 -1.882 -1.664 -0.934 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -1.995 -2.060 1.449 0.00 0.00 -0.196 N ATOM 14 H LIG 1 -1.483 -1.983 2.325 0.00 0.00 +0.175 HD BRANCH 13 15 ATOM 15 S LIG 1 -3.646 -1.852 1.636 0.00 0.00 +0.081 S ATOM 16 O LIG 1 -3.892 -1.876 3.066 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -4.286 -2.824 0.773 0.00 0.00 -0.150 OA BRANCH 15 19 ATOM 18 C LIG 1 -3.140 0.858 1.528 0.00 0.00 +0.150 A ATOM 19 C LIG 1 -3.967 -0.194 1.083 0.00 0.00 +0.191 A ATOM 20 C LIG 1 -5.033 0.073 0.215 0.00 0.00 +0.150 A ATOM 21 C LIG 1 -5.279 1.381 -0.212 0.00 0.00 +0.048 A ATOM 22 C LIG 1 -4.450 2.418 0.201 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -3.388 2.159 1.067 0.00 0.00 +0.048 A BRANCH 18 25 ATOM 24 C LIG 1 -1.345 1.611 2.926 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -2.128 0.548 2.399 0.00 0.00 -0.493 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 -5.934 -0.890 -0.149 0.00 0.00 -0.493 OA ATOM 27 C LIG 1 -5.746 -1.281 -1.511 0.00 0.00 +0.277 C ENDBRANCH 20 26 ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 5 28 ATOM 28 C LIG 1 4.103 -1.002 -1.359 0.00 0.00 +0.179 C BRANCH 28 29 ATOM 29 N LIG 1 4.343 0.423 -1.547 0.00 0.00 -0.267 N ATOM 30 N LIG 1 4.053 1.004 -2.729 0.00 0.00 -0.167 NA ATOM 31 C LIG 1 4.402 2.298 -2.565 0.00 0.00 +0.165 A ATOM 32 C LIG 1 4.936 2.510 -1.264 0.00 0.00 +0.053 A ATOM 33 C LIG 1 4.891 1.286 -0.643 0.00 0.00 +0.109 A BRANCH 31 34 ATOM 34 C LIG 1 4.233 3.333 -3.646 0.00 0.00 +0.436 C ATOM 35 F LIG 1 2.938 3.474 -4.035 0.00 0.00 -0.164 F ATOM 36 F LIG 1 4.956 3.046 -4.761 0.00 0.00 -0.164 F ATOM 37 F LIG 1 4.643 4.565 -3.232 0.00 0.00 -0.164 F ENDBRANCH 31 34 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 8