REMARK Name = BDB038825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.450 -0.818 -1.022 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -2.033 0.526 -1.047 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -2.963 1.565 -1.082 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -4.329 1.286 -1.053 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -4.796 -0.039 -1.026 0.00 0.00 -0.032 A ATOM 6 C LIG 1 -3.838 -1.071 -1.038 0.00 0.00 +0.016 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.407 -2.917 -0.004 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -1.496 -1.950 -1.038 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -0.622 -2.068 -2.142 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.330 -3.085 -2.226 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.428 -4.014 -1.201 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.431 -3.925 -0.111 0.00 0.00 +0.127 A ATOM 13 F LIG 1 -0.304 -4.838 0.864 0.00 0.00 -0.205 F BRANCH 7 15 ATOM 14 C LIG 1 -1.904 -1.891 2.270 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -2.290 -2.927 1.227 0.00 0.00 +0.035 C ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 5 16 ATOM 16 C LIG 1 -6.314 -0.310 -1.024 0.00 0.00 +0.068 C ATOM 17 C LIG 1 -6.692 -1.781 -0.739 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -6.842 0.040 -2.432 0.00 0.00 +0.025 C BRANCH 16 19 ATOM 19 C LIG 1 -6.988 0.499 0.117 0.00 0.00 +0.242 C ATOM 20 N LIG 1 -8.145 1.232 -0.203 0.00 0.00 -0.189 N ATOM 21 H LIG 1 -8.569 1.218 -1.126 0.00 0.00 +0.176 HD ATOM 22 O LIG 1 -6.574 0.462 1.271 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 S LIG 1 -8.778 2.437 0.746 0.00 0.00 +0.042 S ATOM 24 O LIG 1 -7.718 3.351 1.104 0.00 0.00 -0.155 OA ATOM 25 O LIG 1 -9.937 2.902 0.012 0.00 0.00 -0.155 OA ATOM 26 C LIG 1 -9.360 1.572 2.194 0.00 0.00 +0.218 C ENDBRANCH 20 23 ENDBRANCH 16 19 ENDBRANCH 5 16 BRANCH 2 27 ATOM 27 O LIG 1 -0.714 0.894 -1.162 0.00 0.00 -0.488 OA BRANCH 27 28 ATOM 28 C LIG 1 0.004 0.795 0.077 0.00 0.00 +0.175 C ATOM 29 C LIG 1 1.474 0.526 -0.249 0.00 0.00 +0.066 C ATOM 30 C LIG 1 2.114 1.910 -0.463 0.00 0.00 +0.077 C ATOM 31 C LIG 1 1.054 2.938 -0.053 0.00 0.00 +0.026 C ATOM 32 C LIG 1 0.052 2.149 0.778 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 N LIG 1 3.325 2.049 0.328 0.00 0.00 -0.310 N ATOM 34 H LIG 1 3.317 2.602 1.181 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.534 1.506 -0.067 0.00 0.00 +0.252 C ATOM 36 O LIG 1 4.676 0.873 -1.109 0.00 0.00 -0.272 OA BRANCH 35 37 ATOM 37 C LIG 1 5.641 1.698 0.970 0.00 0.00 +0.200 C ATOM 38 C LIG 1 7.028 1.865 0.358 0.00 0.00 +0.073 C ATOM 39 C LIG 1 7.743 0.548 0.646 0.00 0.00 +0.023 C ATOM 40 C LIG 1 9.264 0.684 0.731 0.00 0.00 +0.022 C ATOM 41 C LIG 1 9.789 -0.745 0.607 0.00 0.00 +0.002 C ATOM 42 C LIG 1 8.733 -1.508 -0.194 0.00 0.00 +0.002 C ATOM 43 C LIG 1 7.598 -0.517 -0.452 0.00 0.00 +0.022 C ATOM 44 N LIG 1 7.173 0.118 1.933 0.00 0.00 -0.307 NA ATOM 45 H LIG 1 7.300 -0.883 2.087 0.00 0.00 +0.123 HD ATOM 46 C LIG 1 5.740 0.450 1.855 0.00 0.00 +0.131 C ATOM 47 F LIG 1 5.380 2.786 1.764 0.00 0.00 -0.231 F ENDBRANCH 35 37 ENDBRANCH 30 33 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 9