REMARK Name = BDB056998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.240 -0.507 -2.624 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.587 -1.065 -2.466 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.425 -0.951 -1.381 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.613 -1.286 -1.460 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.113 -1.530 -3.740 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.971 -1.358 -4.745 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.276 -1.219 -3.871 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.874 1.741 -2.787 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.723 2.740 -2.877 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.285 1.023 -2.843 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.333 1.620 -3.094 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.201 1.299 -2.409 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 2.766 0.601 1.834 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.462 -0.149 0.879 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.271 0.082 -0.488 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.373 1.065 -0.930 0.00 0.00 -0.030 A ATOM 17 C LIG 1 1.702 1.834 0.028 0.00 0.00 +0.006 A ATOM 18 C LIG 1 1.892 1.600 1.393 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 3.620 2.680 4.167 0.00 0.00 +0.067 C ATOM 20 C LIG 1 3.299 1.232 4.290 0.00 0.00 +0.053 A ATOM 21 C LIG 1 2.950 0.360 3.265 0.00 0.00 +0.042 A ATOM 22 S LIG 1 2.692 -1.212 3.917 0.00 0.00 -0.075 S ATOM 23 C LIG 1 3.052 -0.614 5.477 0.00 0.00 +0.156 A ATOM 24 N LIG 1 3.354 0.661 5.554 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.829 -2.460 -5.629 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.837 -3.280 -5.105 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -1.873 -0.405 -0.038 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 C LIG 1 -1.554 -1.526 1.002 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -0.367 -2.381 0.520 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -2.752 -2.459 1.261 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -1.154 -0.883 2.349 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -2.924 0.502 0.441 0.00 0.00 -0.296 N ATOM 33 H LIG 1 -3.879 0.186 0.270 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -2.725 1.875 0.544 0.00 0.00 +0.318 C ATOM 35 O LIG 1 -1.601 2.376 0.473 0.00 0.00 -0.266 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.007 2.690 0.828 0.00 0.00 +0.469 C ATOM 37 F LIG 1 -4.162 2.948 2.157 0.00 0.00 -0.162 F ATOM 38 F LIG 1 -5.133 2.022 0.440 0.00 0.00 -0.162 F ATOM 39 F LIG 1 -4.030 3.892 0.191 0.00 0.00 -0.162 F ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9