REMARK Name = BDB043293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.143 -1.654 0.197 0.00 0.00 +0.261 C ATOM 2 N LIG 1 1.285 -2.433 0.162 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.442 -2.982 -0.677 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.013 -0.724 0.994 0.00 0.00 -0.271 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.436 -2.106 0.994 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 3.239 -1.037 0.248 0.00 0.00 +0.231 C ATOM 7 O LIG 1 3.356 -1.073 -0.981 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 3.843 0.039 1.138 0.00 0.00 +0.381 C ATOM 9 F LIG 1 2.845 0.775 1.734 0.00 0.00 -0.187 F ATOM 10 F LIG 1 4.508 -0.538 2.191 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 4.779 0.974 0.354 0.00 0.00 +0.290 C ATOM 12 N LIG 1 4.226 2.215 0.060 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.393 2.480 0.581 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.922 0.663 0.020 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 5.011 3.260 -0.572 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 4.115 4.378 -1.138 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 4.763 5.523 -1.790 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 5.644 6.290 -0.890 0.00 0.00 +0.112 C ATOM 19 C LIG 1 6.232 7.512 -1.615 0.00 0.00 +0.175 C ATOM 20 O LIG 1 6.963 7.118 -2.786 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 6.103 6.400 -3.684 0.00 0.00 +0.175 C ATOM 22 C LIG 1 5.510 5.152 -3.006 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 3.326 -3.331 1.243 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 2.816 -4.365 2.271 0.00 0.00 -0.009 C ATOM 25 C LIG 1 2.672 -3.776 3.684 0.00 0.00 +0.003 C ATOM 26 C LIG 1 2.269 -4.851 4.694 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.999 -5.581 4.267 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.120 -6.146 2.853 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.515 -5.064 1.849 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.937 -2.039 -0.857 0.00 0.00 +0.293 C BRANCH 30 31 ATOM 31 N LIG 1 -2.121 -1.268 -0.589 0.00 0.00 -0.281 N ATOM 32 H LIG 1 -2.293 -1.057 0.389 0.00 0.00 +0.152 HD ATOM 33 C LIG 1 -2.768 -0.566 -1.567 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -2.516 -0.693 -2.767 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.885 0.371 -1.079 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -4.111 1.385 -2.162 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -3.911 0.950 -3.073 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -3.148 2.751 -2.050 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -1.819 2.339 -1.672 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -3.396 3.565 -3.213 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -3.871 3.495 -0.720 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -3.086 4.652 -0.169 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -3.757 5.986 -0.504 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -5.071 6.107 0.059 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -5.758 4.852 0.165 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -5.322 3.838 -0.896 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -5.190 -0.406 -0.855 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -5.181 -1.219 0.419 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.281 -0.587 1.666 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -5.229 -1.335 2.843 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.075 -2.719 2.785 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.980 -3.357 1.550 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -5.038 -2.613 0.372 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 O LIG 1 -1.260 -3.413 -0.698 0.00 0.00 -0.350 OA BRANCH 54 55 ATOM 55 C LIG 1 -1.819 -3.986 -1.877 0.00 0.00 +0.162 C BRANCH 55 57 ATOM 56 C LIG 1 -2.755 -6.145 -2.779 0.00 0.00 +0.006 C ATOM 57 C LIG 1 -2.139 -5.446 -1.581 0.00 0.00 +0.025 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 20