REMARK Name = BDB047213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.173 0.124 0.473 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.589 -0.101 0.532 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.356 -1.594 0.976 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.350 -2.072 2.046 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.809 -1.964 1.597 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.908 -1.173 0.369 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.095 -1.782 -0.878 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -2.817 -1.286 -1.961 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.156 0.087 -0.839 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.527 -0.178 -0.948 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.481 -0.362 0.151 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.787 0.382 -0.111 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.461 -0.070 -1.416 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.474 -0.759 -2.366 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.102 -0.111 -2.294 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.443 0.481 -1.843 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.499 -1.026 -1.150 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.721 -0.481 -0.807 0.00 0.00 +0.215 A ATOM 19 N LIG 1 6.833 0.846 -0.590 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 8.056 1.300 -0.240 0.00 0.00 +0.114 A ATOM 21 C LIG 1 9.169 0.488 -0.092 0.00 0.00 +0.020 A ATOM 22 C LIG 1 9.021 -0.876 -0.316 0.00 0.00 +0.007 A ATOM 23 C LIG 1 7.774 -1.373 -0.678 0.00 0.00 +0.067 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -3.611 -3.159 -0.936 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -4.938 -3.507 -0.668 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -5.291 -4.863 -0.752 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -4.326 -5.791 -1.114 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -3.049 -5.465 -1.400 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -2.722 -4.153 -1.325 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -5.961 -2.474 -0.304 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -6.002 -1.424 -1.161 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -7.231 -2.977 -0.286 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -5.764 -1.963 0.941 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -2.714 1.281 -0.407 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -5.157 1.269 0.377 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -3.877 2.067 0.219 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 -0.036 0.653 1.642 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.160 2.010 1.653 0.00 0.00 +0.122 A ATOM 39 C LIG 1 0.353 2.849 0.669 0.00 0.00 +0.046 A ATOM 40 C LIG 1 0.211 4.236 0.789 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -0.416 4.799 1.910 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.900 3.945 2.910 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.758 2.561 2.787 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 -0.584 6.295 2.020 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -0.742 6.725 3.304 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.672 6.746 1.338 0.00 0.00 -0.166 F ATOM 47 F LIG 1 0.482 6.987 1.528 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10