REMARK Name = BDB048013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.031 -2.864 0.473 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.019 -2.913 1.426 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -0.401 -4.158 1.407 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.017 -4.910 0.406 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -0.577 -6.226 0.160 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.473 -6.755 0.917 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.076 -5.994 1.913 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.650 -4.687 2.177 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -2.029 -4.099 -0.162 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 -3.225 -0.911 1.072 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.906 -1.733 0.229 0.00 0.00 +0.280 C ATOM 12 N LIG 1 -3.311 -1.650 -1.103 0.00 0.00 -0.180 N ATOM 13 H LIG 1 -2.922 -2.266 -1.807 0.00 0.00 +0.177 HD BRANCH 12 14 ATOM 14 S LIG 1 -4.258 -0.450 -1.736 0.00 0.00 +0.075 S ATOM 15 O LIG 1 -5.500 -0.374 -1.002 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -4.256 -0.675 -3.167 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.320 1.030 -1.434 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -3.563 1.783 -0.279 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -2.832 2.956 -0.034 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -1.873 3.366 -0.978 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -1.653 2.626 -2.143 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.378 1.457 -2.377 0.00 0.00 +0.029 A BRANCH 19 23 ATOM 23 C LIG 1 -3.045 3.734 1.243 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -2.392 3.177 2.301 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -4.355 3.814 1.608 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -2.600 5.021 1.168 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -0.614 -1.821 2.317 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 0.575 -1.062 1.772 0.00 0.00 -0.024 A ATOM 29 C LIG 1 0.463 -0.253 0.628 0.00 0.00 +0.051 A ATOM 30 C LIG 1 1.574 0.407 0.096 0.00 0.00 +0.121 A ATOM 31 C LIG 1 2.806 0.303 0.740 0.00 0.00 +0.045 A ATOM 32 C LIG 1 2.928 -0.473 1.895 0.00 0.00 +0.004 A ATOM 33 C LIG 1 1.822 -1.153 2.405 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 O LIG 1 1.322 1.140 -1.032 0.00 0.00 -0.487 OA BRANCH 34 35 ATOM 35 C LIG 1 2.432 1.436 -1.889 0.00 0.00 +0.264 C BRANCH 35 36 ATOM 36 C LIG 1 3.101 2.753 -1.566 0.00 0.00 -0.010 A ATOM 37 C LIG 1 2.370 3.842 -1.066 0.00 0.00 +0.007 A ATOM 38 C LIG 1 2.999 5.060 -0.801 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.364 5.205 -1.040 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.101 4.134 -1.548 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.472 2.917 -1.816 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 9