REMARK Name = BDB026078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.622 1.137 0.122 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.778 1.347 0.153 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.303 2.642 0.097 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.448 3.754 0.022 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.934 3.531 -0.007 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.794 4.560 -0.072 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.468 2.245 0.042 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 2.833 -2.551 -2.270 0.00 0.00 +0.026 C ATOM 9 C LIG 1 2.264 -2.077 -0.929 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.300 -2.235 0.126 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 3.258 -3.584 0.698 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.219 -1.206 1.192 0.00 0.00 +0.071 C ATOM 13 C LIG 1 4.322 -0.167 0.941 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.833 -0.535 1.412 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.105 -0.190 0.172 0.00 0.00 -0.325 N ATOM 16 C LIG 1 1.744 -0.624 -1.084 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -0.991 5.111 -0.037 0.00 0.00 -0.008 A ATOM 18 C LIG 1 -2.090 5.498 0.709 0.00 0.00 +0.053 A ATOM 19 S LIG 1 -2.518 7.137 0.462 0.00 0.00 -0.104 S ATOM 20 C LIG 1 -1.236 7.361 -0.643 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -0.499 6.210 -0.817 0.00 0.00 +0.016 A ENDBRANCH 4 17 BRANCH 2 22 ATOM 22 N LIG 1 -1.562 0.176 0.238 0.00 0.00 -0.280 N ATOM 23 H LIG 1 -0.981 -0.662 0.252 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 -2.925 0.072 0.344 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -3.738 0.986 0.410 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.391 -1.341 0.456 0.00 0.00 +0.065 A ATOM 27 C LIG 1 -3.231 -2.348 -0.589 0.00 0.00 +0.073 A ATOM 28 C LIG 1 -3.714 -3.591 -0.384 0.00 0.00 +0.083 A ATOM 29 C LIG 1 -4.398 -3.940 0.886 0.00 0.00 +0.249 A ATOM 30 O LIG 1 -4.820 -5.070 1.088 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -4.516 -2.920 1.796 0.00 0.00 -0.328 N ATOM 32 H LIG 1 -5.003 -3.150 2.656 0.00 0.00 +0.168 HD ATOM 33 C LIG 1 -4.037 -1.650 1.592 0.00 0.00 +0.099 A BRANCH 27 34 ATOM 34 C LIG 1 -2.568 -1.968 -1.875 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -2.703 -2.927 -2.829 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.064 -0.825 -2.405 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.233 -1.793 -1.704 0.00 0.00 -0.166 F ENDBRANCH 27 34 ENDBRANCH 24 26 ENDBRANCH 2 22 TORSDOF 5