REMARK Name = BDB047235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.088 0.104 -0.820 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.536 -1.367 -0.611 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -2.497 -2.347 -1.334 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -3.986 -2.033 -1.145 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -4.282 -0.944 -0.127 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.487 0.269 -0.314 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.968 1.407 0.342 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -5.022 1.454 0.968 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.083 -1.418 -1.199 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.918 -0.582 -0.684 0.00 0.00 -0.298 N ATOM 11 C LIG 1 0.969 -0.124 0.708 0.00 0.00 +0.109 C ATOM 12 C LIG 1 1.692 1.212 0.841 0.00 0.00 +0.033 C ATOM 13 C LIG 1 3.084 1.137 0.212 0.00 0.00 +0.054 C ATOM 14 C LIG 1 2.970 0.694 -1.248 0.00 0.00 +0.033 C ATOM 15 C LIG 1 2.220 -0.631 -1.354 0.00 0.00 +0.109 C ATOM 16 O LIG 1 0.155 -2.150 -2.168 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 S LIG 1 3.866 2.795 0.343 0.00 0.00 -0.122 S BRANCH 17 18 ATOM 18 C LIG 1 5.546 2.403 -0.110 0.00 0.00 +0.008 A ATOM 19 C LIG 1 6.322 1.528 0.656 0.00 0.00 +0.015 A ATOM 20 C LIG 1 7.637 1.242 0.284 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.186 1.837 -0.851 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.423 2.723 -1.611 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.108 3.009 -1.238 0.00 0.00 +0.015 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -3.186 2.646 0.314 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -2.369 3.038 1.380 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -1.692 4.261 1.270 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -1.868 5.027 0.127 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -2.677 4.672 -0.893 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -3.339 3.498 -0.768 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -2.252 2.206 2.624 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.166 2.555 3.376 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.321 2.323 3.452 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.089 0.879 2.377 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -1.904 0.709 -2.243 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -2.747 1.207 -4.562 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -2.986 0.416 -3.282 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 -1.603 -1.622 0.805 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.093 -2.731 1.409 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -1.310 -2.765 2.789 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -0.841 -3.827 3.567 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -0.135 -4.879 2.972 0.00 0.00 +0.055 A ATOM 42 C LIG 1 0.074 -4.846 1.586 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.398 -3.778 0.811 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 0.353 -6.045 3.797 0.00 0.00 +0.417 C ATOM 45 F LIG 1 0.640 -5.705 5.085 0.00 0.00 -0.166 F ATOM 46 F LIG 1 1.490 -6.609 3.302 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.562 -7.049 3.869 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10