REMARK Name = BDB047585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.491 1.959 -1.363 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.377 0.796 -1.744 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.793 0.283 -2.306 0.00 0.00 -0.296 N ATOM 4 C LIG 1 1.136 -1.149 -2.326 0.00 0.00 +0.125 C ATOM 5 C LIG 1 1.777 -1.648 -1.021 0.00 0.00 +0.128 C ATOM 6 N LIG 1 3.013 -0.858 -0.687 0.00 0.00 -0.175 NA ATOM 7 C LIG 1 2.658 0.469 -0.098 0.00 0.00 +0.111 C ATOM 8 C LIG 1 2.644 1.553 -1.169 0.00 0.00 +0.036 C ATOM 9 C LIG 1 1.917 1.199 -2.466 0.00 0.00 +0.109 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -1.540 -0.096 -1.565 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.071 -0.256 -0.280 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -3.201 -1.061 -0.081 0.00 0.00 -0.041 A ATOM 13 C LIG 1 -3.767 -1.717 -1.185 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.247 -1.536 -2.470 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.140 -0.713 -2.665 0.00 0.00 +0.013 A BRANCH 12 16 ATOM 16 C LIG 1 -3.772 -1.240 1.308 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 -5.280 -1.032 1.378 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -5.846 0.341 1.340 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -7.234 0.457 1.395 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.849 1.716 1.363 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -7.067 2.866 1.273 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.678 2.757 1.217 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.054 -0.761 1.490 0.00 0.00 +0.272 A ATOM 24 O LIG 1 -9.278 -0.707 1.542 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 -7.369 -1.950 1.517 0.00 0.00 -0.242 N ATOM 26 H LIG 1 -7.919 -2.801 1.585 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 -5.066 1.500 1.252 0.00 0.00 +0.010 A ATOM 28 N LIG 1 -6.019 -2.100 1.461 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 10 BRANCH 6 29 ATOM 29 S LIG 1 4.155 -1.770 0.205 0.00 0.00 +0.061 S ATOM 30 O LIG 1 4.441 -2.982 -0.532 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 3.692 -1.811 1.576 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 5.612 -0.757 0.124 0.00 0.00 +0.106 A ATOM 33 C LIG 1 6.174 -0.235 1.293 0.00 0.00 +0.041 A ATOM 34 C LIG 1 7.326 0.565 1.218 0.00 0.00 +0.057 A ATOM 35 C LIG 1 7.886 0.833 -0.043 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.322 0.300 -1.206 0.00 0.00 +0.002 A ATOM 37 C LIG 1 6.184 -0.500 -1.125 0.00 0.00 +0.028 A BRANCH 34 38 ATOM 38 C LIG 1 7.927 1.156 2.471 0.00 0.00 +0.417 C ATOM 39 F LIG 1 9.233 1.511 2.327 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.887 0.302 3.531 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.273 2.281 2.871 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 29 32 ENDBRANCH 6 29 TORSDOF 6