REMARK Name = BDB035677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.627 0.412 0.673 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.574 0.184 1.350 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.811 -0.036 2.524 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.648 0.241 0.353 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.009 0.086 0.549 0.00 0.00 +0.026 A ATOM 6 C LIG 1 3.834 0.179 -0.576 0.00 0.00 +0.038 A ATOM 7 C LIG 1 3.274 0.448 -1.848 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.886 0.608 -2.025 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.084 0.493 -0.893 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.401 0.613 -0.755 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.387 0.714 0.947 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.059 0.685 0.446 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.928 0.443 1.246 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.140 0.233 2.609 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.427 0.253 3.146 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.531 0.485 2.326 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -5.635 0.983 -0.047 0.00 0.00 +0.094 C ATOM 18 C LIG 1 -5.607 2.383 -0.771 0.00 0.00 +0.186 C ATOM 19 S LIG 1 -7.359 2.497 -0.680 0.00 0.00 -0.028 S ATOM 20 O LIG 1 -8.039 1.871 -1.792 0.00 0.00 -0.174 OA ATOM 21 O LIG 1 -7.788 3.756 -0.108 0.00 0.00 -0.174 OA ATOM 22 C LIG 1 -7.024 1.320 0.589 0.00 0.00 +0.186 C BRANCH 17 25 ATOM 23 C LIG 1 -6.802 -2.073 0.193 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -6.165 -1.481 -0.950 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -5.675 -0.212 -1.098 0.00 0.00 +0.147 A ATOM 26 N LIG 1 -5.104 -0.114 -2.281 0.00 0.00 -0.134 NA ATOM 27 N LIG 1 -5.246 -1.317 -2.925 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -5.891 -2.125 -2.118 0.00 0.00 +0.224 A ENDBRANCH 17 25 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.286 0.884 -3.379 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.206 1.068 -4.362 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.505 1.998 -3.374 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.483 -0.133 -3.793 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.314 0.039 -0.479 0.00 0.00 +0.245 C ATOM 34 N LIG 1 5.786 -0.788 0.525 0.00 0.00 -0.306 N ATOM 35 H LIG 1 5.094 -1.320 1.040 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 6.016 0.629 -1.290 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 7.219 -1.076 0.808 0.00 0.00 +0.032 C ATOM 38 C LIG 1 8.149 0.163 0.914 0.00 0.00 +0.025 C ATOM 39 C LIG 1 9.197 -0.614 0.092 0.00 0.00 +0.004 C ATOM 40 C LIG 1 8.067 -1.536 -0.408 0.00 0.00 +0.025 C ATOM 41 C LIG 1 7.298 -2.014 2.012 0.00 0.00 +0.031 C ENDBRANCH 34 37 ENDBRANCH 6 33 TORSDOF 6