REMARK Name = BDB030588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.229 -1.618 -0.964 0.00 0.00 +0.162 A ATOM 2 C LIG 1 0.001 -1.835 -0.340 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.123 -2.600 0.760 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.150 -1.263 -0.885 0.00 0.00 +0.160 A ATOM 5 N LIG 1 -1.097 -0.487 -1.977 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.112 -0.321 -2.519 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.264 -0.845 -2.072 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -2.380 -1.443 -0.216 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -2.466 -2.422 0.070 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -3.572 -1.056 -0.986 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 -4.845 -1.403 -0.168 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -4.906 -0.615 1.156 0.00 0.00 +0.162 C ATOM 13 C LIG 1 -5.128 0.892 0.906 0.00 0.00 +0.119 C ATOM 14 N LIG 1 -5.860 1.193 -0.342 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 -6.835 0.154 -0.663 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -6.125 -1.165 -0.999 0.00 0.00 +0.054 C BRANCH 12 17 ATOM 17 O LIG 1 -5.991 -1.162 1.942 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -5.955 -0.723 2.811 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 -4.792 -2.818 0.153 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -5.434 -2.921 0.885 0.00 0.00 +0.210 HD ENDBRANCH 11 19 BRANCH 14 21 ATOM 21 C LIG 1 -6.441 2.547 -0.291 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 -6.911 3.008 -1.676 0.00 0.00 +0.225 C ATOM 23 O LIG 1 -6.173 3.160 -2.645 0.00 0.00 -0.275 OA ATOM 24 N LIG 1 -8.253 3.244 -1.791 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -8.911 3.117 -1.034 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.594 3.536 -2.697 0.00 0.00 +0.145 HD ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 27 ATOM 27 N LIG 1 2.435 -2.148 -0.519 0.00 0.00 -0.309 N BRANCH 27 29 ATOM 28 C LIG 1 2.567 -2.132 1.953 0.00 0.00 +0.024 C ATOM 29 C LIG 1 2.555 -2.973 0.683 0.00 0.00 +0.103 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 3.641 -1.952 -1.329 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 4.591 -0.963 -0.685 0.00 0.00 -0.030 A ATOM 32 C LIG 1 5.805 -1.387 -0.137 0.00 0.00 +0.005 A ATOM 33 C LIG 1 6.673 -0.468 0.459 0.00 0.00 +0.007 A ATOM 34 C LIG 1 6.360 0.905 0.524 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.141 1.319 -0.034 0.00 0.00 +0.007 A ATOM 36 C LIG 1 4.271 0.397 -0.628 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 C LIG 1 7.352 1.869 1.197 0.00 0.00 +0.282 C BRANCH 37 38 ATOM 38 C LIG 1 6.829 3.289 1.453 0.00 0.00 +0.431 C ATOM 39 F LIG 1 5.700 3.244 2.215 0.00 0.00 -0.167 F ATOM 40 F LIG 1 7.709 4.050 2.143 0.00 0.00 -0.167 F ATOM 41 F LIG 1 6.514 3.963 0.326 0.00 0.00 -0.167 F ENDBRANCH 37 38 BRANCH 37 42 ATOM 42 C LIG 1 8.597 2.086 0.324 0.00 0.00 +0.431 C ATOM 43 F LIG 1 8.292 2.633 -0.876 0.00 0.00 -0.167 F ATOM 44 F LIG 1 9.506 2.899 0.910 0.00 0.00 -0.167 F ATOM 45 F LIG 1 9.243 0.919 0.067 0.00 0.00 -0.167 F ENDBRANCH 37 42 BRANCH 37 46 ATOM 46 O LIG 1 7.697 1.246 2.479 0.00 0.00 -0.369 OA ATOM 47 H LIG 1 6.855 1.061 2.937 0.00 0.00 +0.211 HD ENDBRANCH 37 46 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 15