REMARK Name = BDB033601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.867 -2.316 -1.251 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.006 -1.946 -2.190 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.280 -1.948 -0.562 0.00 0.00 +0.192 A ATOM 4 C LIG 1 1.394 -1.313 -1.167 0.00 0.00 +0.106 A ATOM 5 C LIG 1 2.269 -1.110 -0.117 0.00 0.00 +0.173 A ATOM 6 C LIG 1 3.511 -0.494 -0.235 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.874 -0.042 -1.517 0.00 0.00 -0.019 A ATOM 8 C LIG 1 3.003 -0.235 -2.607 0.00 0.00 +0.052 A ATOM 9 O LIG 1 1.719 -1.597 1.026 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.767 -0.889 -2.455 0.00 0.00 +0.138 A ATOM 11 N LIG 1 0.468 -2.124 0.749 0.00 0.00 -0.060 NA BRANCH 7 12 ATOM 12 C LIG 1 5.192 0.674 -1.713 0.00 0.00 +0.178 C BRANCH 12 13 ATOM 13 N LIG 1 5.165 2.011 -1.138 0.00 0.00 -0.267 N ATOM 14 N LIG 1 5.688 2.231 0.087 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 5.503 3.539 0.279 0.00 0.00 +0.134 A ATOM 16 C LIG 1 4.876 4.159 -0.818 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.675 3.145 -1.724 0.00 0.00 +0.108 A ENDBRANCH 12 13 ENDBRANCH 7 12 BRANCH 10 18 ATOM 18 O LIG 1 0.886 -1.072 -3.491 0.00 0.00 -0.461 OA BRANCH 18 19 ATOM 19 C LIG 1 1.492 -1.598 -4.671 0.00 0.00 +0.444 C ATOM 20 F LIG 1 2.024 -0.564 -5.372 0.00 0.00 -0.204 F ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -2.280 -2.835 -0.521 0.00 0.00 +0.082 S ATOM 22 O LIG 1 -1.963 -4.081 0.147 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -3.294 -2.808 -1.558 0.00 0.00 -0.150 OA BRANCH 21 25 ATOM 24 C LIG 1 -3.055 -1.879 1.953 0.00 0.00 +0.154 A ATOM 25 C LIG 1 -2.696 -1.591 0.643 0.00 0.00 +0.211 A ATOM 26 C LIG 1 -2.672 -0.260 0.264 0.00 0.00 +0.246 A ATOM 27 N LIG 1 -2.960 0.760 1.112 0.00 0.00 -0.216 NA ATOM 28 C LIG 1 -3.320 0.476 2.386 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -3.381 -0.841 2.827 0.00 0.00 +0.071 A BRANCH 28 30 ATOM 30 C LIG 1 -3.649 1.619 3.316 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -4.528 2.752 2.837 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -5.054 1.782 3.852 0.00 0.00 +0.010 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 33 C LIG 1 -2.150 -3.552 3.263 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -3.218 -3.163 2.395 0.00 0.00 -0.493 OA ENDBRANCH 24 34 BRANCH 26 35 ATOM 35 O LIG 1 -2.339 0.064 -1.036 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 -2.376 1.462 -1.311 0.00 0.00 +0.279 C ENDBRANCH 26 35 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 10