REMARK Name = BDB026157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.579 -1.097 0.135 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.185 0.076 0.358 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.585 0.029 0.358 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.276 -1.176 0.135 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.500 -2.324 -0.083 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.096 -3.503 -0.322 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.105 -2.294 -0.084 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.914 -2.928 -2.346 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.575 -1.663 -1.783 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.641 -2.075 -0.832 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.904 -1.401 -1.147 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.263 -1.866 0.592 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.020 -2.860 1.480 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.740 -2.027 0.846 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.985 -1.000 0.104 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.525 -0.658 -1.236 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.747 -1.220 0.133 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.484 -2.247 0.705 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.835 -2.311 0.724 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 6.459 -1.268 0.176 0.00 0.00 +0.234 A ATOM 21 N LIG 1 5.890 -0.247 -0.464 0.00 0.00 -0.221 NA ATOM 22 C LIG 1 4.538 -0.239 -0.447 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.840 -1.425 0.085 0.00 0.00 -0.188 N ATOM 24 H LIG 1 8.129 -2.265 0.577 0.00 0.00 +0.176 HD BRANCH 23 25 ATOM 25 S LIG 1 8.745 -0.110 0.553 0.00 0.00 +0.042 S ATOM 26 O LIG 1 8.062 0.629 1.591 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 10.078 -0.630 0.789 0.00 0.00 -0.155 OA ATOM 28 C LIG 1 8.829 0.873 -0.932 0.00 0.00 +0.218 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -0.556 1.252 0.605 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -1.558 1.075 0.627 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.088 2.525 0.805 0.00 0.00 +0.250 C ATOM 32 O LIG 1 1.072 2.911 0.807 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.191 3.494 1.049 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -1.955 4.116 -0.025 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -2.939 4.983 0.288 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -3.244 5.302 1.706 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.145 6.075 2.001 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -2.459 4.674 2.641 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -2.655 4.906 3.609 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -1.452 3.794 2.330 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -1.607 3.779 -1.441 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -1.834 2.467 -1.709 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.353 4.480 -2.335 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.311 4.033 -1.737 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7