REMARK Name = BDB025681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.179 -0.963 0.435 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.897 0.313 0.979 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.210 0.499 1.808 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.069 -0.573 2.105 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.778 -1.829 1.559 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.575 -2.877 1.817 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.330 -2.031 0.739 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.833 -3.968 0.294 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.790 -3.171 -0.503 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.114 -2.946 -1.936 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.524 -2.941 -2.287 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.320 -1.845 -2.551 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.080 -0.523 -2.776 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.009 -1.554 -1.764 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.326 -1.104 -0.386 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.419 -1.873 0.272 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.237 -0.369 2.972 0.00 0.00 -0.011 A ATOM 18 C LIG 1 3.459 0.159 2.496 0.00 0.00 -0.026 A ATOM 19 C LIG 1 4.527 0.338 3.399 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.396 0.006 4.746 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.196 -0.514 5.215 0.00 0.00 +0.001 A ATOM 22 C LIG 1 2.128 -0.699 4.337 0.00 0.00 +0.009 A BRANCH 18 23 ATOM 23 C LIG 1 3.684 0.533 1.043 0.00 0.00 +0.117 C BRANCH 23 24 ATOM 24 N LIG 1 4.683 -0.350 0.431 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 4.394 -1.313 0.607 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 4.826 -0.140 -1.017 0.00 0.00 +0.054 C ATOM 27 C LIG 1 5.372 1.271 -1.319 0.00 0.00 +0.019 C ATOM 28 C LIG 1 6.169 1.307 -2.617 0.00 0.00 +0.002 C ATOM 29 C LIG 1 7.399 0.400 -2.541 0.00 0.00 +0.000 C ATOM 30 C LIG 1 7.191 -0.828 -1.653 0.00 0.00 +0.002 C ATOM 31 C LIG 1 5.725 -1.244 -1.612 0.00 0.00 +0.019 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -1.800 1.335 0.620 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -2.550 0.983 0.028 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -1.736 2.668 0.926 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -0.861 3.251 1.554 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.867 3.440 0.341 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -4.253 3.311 0.773 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -5.197 4.076 0.190 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -4.838 5.038 -0.881 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -5.690 5.727 -1.424 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -3.507 5.094 -1.207 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -3.256 5.769 -1.919 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -2.538 4.328 -0.610 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -4.580 2.361 1.881 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -3.794 2.533 2.970 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.446 1.073 1.482 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.864 2.492 2.308 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 8