REMARK Name = BDB038822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.804 -0.446 -0.941 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.388 -1.601 -0.258 0.00 0.00 +0.016 A ATOM 3 C LIG 1 2.085 -1.737 0.267 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.166 -0.683 0.099 0.00 0.00 +0.129 A ATOM 5 C LIG 1 1.569 0.479 -0.558 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.865 0.592 -1.076 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.723 -2.977 0.982 0.00 0.00 -0.008 A ATOM 8 C LIG 1 0.974 -4.010 0.358 0.00 0.00 -0.001 A ATOM 9 C LIG 1 0.634 -5.121 1.153 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -0.115 -6.105 0.631 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.037 -5.249 2.482 0.00 0.00 +0.038 A ATOM 12 C LIG 1 1.790 -4.244 3.072 0.00 0.00 +0.003 A ATOM 13 C LIG 1 2.124 -3.113 2.330 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 0.505 -3.915 -1.085 0.00 0.00 +0.022 C ATOM 15 C LIG 1 1.517 -3.912 -2.212 0.00 0.00 +0.009 C ATOM 16 C LIG 1 0.622 -5.095 -2.025 0.00 0.00 +0.009 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 17 C LIG 1 6.215 -1.379 -1.073 0.00 0.00 +0.025 C ATOM 18 C LIG 1 5.207 -0.307 -1.558 0.00 0.00 +0.068 C ATOM 19 C LIG 1 5.078 -0.489 -3.085 0.00 0.00 +0.025 C BRANCH 18 20 ATOM 20 C LIG 1 5.840 1.053 -1.153 0.00 0.00 +0.242 C ATOM 21 N LIG 1 5.811 2.085 -2.108 0.00 0.00 -0.189 N ATOM 22 H LIG 1 5.352 1.978 -3.005 0.00 0.00 +0.176 HD ATOM 23 O LIG 1 6.334 1.232 -0.045 0.00 0.00 -0.273 OA BRANCH 21 24 ATOM 24 S LIG 1 6.052 3.692 -1.748 0.00 0.00 +0.051 S ATOM 25 O LIG 1 4.967 4.095 -0.879 0.00 0.00 -0.155 OA ATOM 26 O LIG 1 6.210 4.328 -3.040 0.00 0.00 -0.155 OA BRANCH 24 27 ATOM 27 C LIG 1 7.627 3.905 -0.886 0.00 0.00 +0.104 C ATOM 28 C LIG 1 7.581 3.946 0.619 0.00 0.00 +0.033 C ATOM 29 C LIG 1 7.757 5.225 -0.163 0.00 0.00 +0.033 C ATOM 30 C LIG 1 8.776 3.322 -1.626 0.00 0.00 +0.037 C ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 4 31 ATOM 31 O LIG 1 -0.077 -0.867 0.646 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.165 -0.103 0.129 0.00 0.00 +0.175 C ATOM 33 C LIG 1 -2.441 -0.958 0.219 0.00 0.00 +0.066 C ATOM 34 C LIG 1 -3.361 -0.243 1.209 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -2.937 1.219 1.095 0.00 0.00 +0.026 C ATOM 36 C LIG 1 -1.425 1.125 1.003 0.00 0.00 +0.046 C BRANCH 34 37 ATOM 37 N LIG 1 -4.763 -0.449 0.906 0.00 0.00 -0.310 N ATOM 38 H LIG 1 -5.022 -1.206 0.280 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -5.765 -0.021 1.763 0.00 0.00 +0.252 C ATOM 40 O LIG 1 -5.549 0.657 2.763 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.163 -0.402 1.272 0.00 0.00 +0.200 C ATOM 42 C LIG 1 -7.658 0.593 0.217 0.00 0.00 +0.073 C ATOM 43 C LIG 1 -8.874 1.216 0.865 0.00 0.00 +0.023 C ATOM 44 C LIG 1 -8.744 2.609 1.540 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -9.362 3.198 0.252 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -10.011 1.817 0.008 0.00 0.00 +0.022 C ATOM 47 N LIG 1 -9.423 0.248 1.816 0.00 0.00 -0.307 NA ATOM 48 H LIG 1 -10.011 0.619 2.562 0.00 0.00 +0.123 HD ATOM 49 C LIG 1 -8.219 -0.389 2.384 0.00 0.00 +0.131 C ATOM 50 F LIG 1 -7.142 -1.646 0.689 0.00 0.00 -0.231 F ENDBRANCH 39 41 ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 10