REMARK Name = BDB052075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.549 -1.241 -0.885 0.00 0.00 +0.089 A ATOM 2 C LIG 1 -2.172 -0.014 -0.692 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.973 1.220 -0.593 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.260 0.049 -0.828 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.167 -1.185 -1.004 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.402 -4.957 -1.262 0.00 0.00 +0.318 A ATOM 7 N LIG 1 -2.321 -4.713 -2.022 0.00 0.00 -0.203 NA ATOM 8 C LIG 1 -1.748 -3.498 -1.860 0.00 0.00 +0.127 A ATOM 9 C LIG 1 -2.217 -2.525 -1.000 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -3.321 -2.902 -0.264 0.00 0.00 +0.127 A ATOM 11 N LIG 1 -3.937 -4.100 -0.380 0.00 0.00 -0.203 NA BRANCH 6 13 ATOM 12 C LIG 1 -3.427 -7.066 -2.259 0.00 0.00 +0.280 C ATOM 13 O LIG 1 -4.057 -6.164 -1.360 0.00 0.00 -0.466 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.583 0.366 -0.612 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.448 0.106 -1.682 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -5.804 0.450 -1.611 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -6.314 1.063 -0.466 0.00 0.00 +0.130 A ATOM 18 C LIG 1 -5.452 1.325 0.603 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -4.099 0.981 0.535 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -7.604 1.455 -0.259 0.00 0.00 -0.406 OA BRANCH 20 21 ATOM 21 C LIG 1 -8.547 1.204 -1.287 0.00 0.00 +0.575 C ATOM 22 F LIG 1 -8.213 1.852 -2.423 0.00 0.00 -0.133 F ATOM 23 F LIG 1 -8.656 -0.118 -1.536 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -9.756 1.657 -0.886 0.00 0.00 -0.133 F ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 25 ATOM 25 C LIG 1 1.703 0.464 -0.850 0.00 0.00 +0.291 C BRANCH 25 26 ATOM 26 O LIG 1 2.075 0.752 0.498 0.00 0.00 -0.485 OA BRANCH 26 27 ATOM 27 C LIG 1 3.378 1.098 0.725 0.00 0.00 +0.122 A ATOM 28 C LIG 1 4.362 1.295 -0.247 0.00 0.00 +0.052 A ATOM 29 C LIG 1 5.671 1.653 0.120 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.730 1.830 -0.930 0.00 0.00 +0.047 C ATOM 31 C LIG 1 5.975 1.821 1.478 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.003 1.600 2.453 0.00 0.00 +0.049 A ATOM 33 C LIG 1 3.707 1.252 2.073 0.00 0.00 +0.049 A BRANCH 31 34 ATOM 34 O LIG 1 7.262 2.136 1.825 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 7.359 3.411 2.453 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 7.511 3.372 3.972 0.00 0.00 +0.343 C ATOM 37 O LIG 1 7.514 2.364 4.662 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 7.641 4.609 4.517 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 7.626 5.341 3.873 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 12