REMARK Name = BDB026117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.435 -1.894 0.425 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.757 -0.658 0.537 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.297 -0.507 1.441 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.708 -1.580 2.253 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.037 -2.801 2.117 0.00 0.00 +0.134 A ATOM 6 F LIG 1 0.393 -3.875 2.838 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.020 -2.962 1.220 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.272 -2.593 -0.102 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.878 -2.873 -0.681 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.780 -2.575 -2.131 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.774 -3.276 -2.943 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.405 -2.818 -2.651 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.044 -1.646 -3.572 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.306 -2.991 -1.556 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.500 -1.991 -0.495 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.834 -2.055 0.152 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.814 -1.373 3.189 0.00 0.00 +0.082 A ATOM 18 N LIG 1 2.612 -0.242 3.085 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 3.550 -0.230 4.010 0.00 0.00 +0.164 A ATOM 20 S LIG 1 3.511 -1.581 5.079 0.00 0.00 -0.071 S ATOM 21 C LIG 1 2.157 -2.208 4.233 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 4.563 0.823 4.204 0.00 0.00 +0.272 C ATOM 23 N LIG 1 4.851 1.759 3.165 0.00 0.00 -0.296 N ATOM 24 C LIG 1 5.932 2.694 3.462 0.00 0.00 +0.132 C ATOM 25 O LIG 1 5.196 0.900 5.265 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 4.521 1.506 1.736 0.00 0.00 +0.076 C ATOM 27 C LIG 1 5.390 0.356 1.183 0.00 0.00 +0.022 C ATOM 28 C LIG 1 5.478 0.386 -0.338 0.00 0.00 +0.002 C ATOM 29 C LIG 1 6.139 1.669 -0.839 0.00 0.00 +0.000 C ATOM 30 C LIG 1 5.866 2.885 0.049 0.00 0.00 +0.002 C ATOM 31 C LIG 1 4.556 2.753 0.820 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -1.225 0.361 -0.315 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -2.026 0.051 -0.866 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -0.703 1.614 -0.515 0.00 0.00 +0.250 C ATOM 35 O LIG 1 0.303 2.100 -0.017 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -1.479 2.387 -1.526 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -2.817 2.919 -1.286 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -3.442 3.592 -2.273 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -2.782 3.796 -3.587 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -3.348 4.391 -4.494 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -1.515 3.280 -3.705 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -1.057 3.435 -4.598 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -0.870 2.595 -2.705 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -3.437 2.733 0.065 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -2.617 3.116 1.072 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.584 3.450 0.208 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.771 1.437 0.285 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7