REMARK Name = BDB025942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.394 -0.356 -0.217 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.094 -1.661 -0.373 0.00 0.00 +0.133 A ATOM 3 F LIG 1 0.724 -2.640 -0.791 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.427 -1.997 -0.127 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -2.335 -1.025 0.292 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.863 0.300 0.464 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.523 0.622 0.212 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -3.699 -1.288 0.527 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -4.544 -1.167 -0.687 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.820 -2.533 -1.371 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.680 -2.335 -2.624 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.365 -3.570 -0.449 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.726 -3.281 0.008 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.396 -3.740 0.670 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.821 -4.817 1.677 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.033 -2.424 1.417 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 C LIG 1 4.445 0.640 -0.982 0.00 0.00 +0.218 A ATOM 18 N LIG 1 3.481 1.482 -1.381 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 2.197 1.141 -1.126 0.00 0.00 +0.124 A ATOM 20 C LIG 1 1.799 -0.015 -0.485 0.00 0.00 +0.021 A ATOM 21 C LIG 1 2.867 -0.810 -0.122 0.00 0.00 +0.124 A ATOM 22 N LIG 1 4.166 -0.513 -0.352 0.00 0.00 -0.222 NA BRANCH 17 27 ATOM 23 C LIG 1 8.196 0.693 -0.887 0.00 0.00 +0.138 C ATOM 24 O LIG 1 8.353 2.075 -0.487 0.00 0.00 -0.373 OA ATOM 25 C LIG 1 7.140 2.841 -0.523 0.00 0.00 +0.179 C ATOM 26 C LIG 1 6.117 2.338 -1.549 0.00 0.00 +0.136 C ATOM 27 N LIG 1 5.764 0.949 -1.252 0.00 0.00 -0.295 N ATOM 28 C LIG 1 6.782 0.151 -0.556 0.00 0.00 +0.139 C BRANCH 23 30 ATOM 29 C LIG 1 9.295 -1.603 -0.561 0.00 0.00 +0.010 C ATOM 30 C LIG 1 9.333 -0.114 -0.214 0.00 0.00 +0.013 C ATOM 31 C LIG 1 10.707 0.457 -0.592 0.00 0.00 +0.010 C ENDBRANCH 23 30 ENDBRANCH 17 27 ENDBRANCH 1 20 BRANCH 6 32 ATOM 32 N LIG 1 -2.818 1.233 0.924 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.725 0.798 1.086 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.643 2.566 1.196 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.619 3.227 1.089 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.884 3.206 1.717 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -5.036 3.533 0.885 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -6.107 4.125 1.451 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -6.120 4.441 2.902 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -7.094 4.962 3.427 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -4.982 4.109 3.594 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -4.982 4.343 4.581 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -3.884 3.514 3.024 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -4.981 3.224 -0.577 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -4.997 1.884 -0.799 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -6.046 3.730 -1.252 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.873 3.718 -1.177 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 6 32 TORSDOF 7