REMARK Name = BDB026158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.436 -0.673 0.504 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.517 0.410 0.499 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.828 0.216 0.840 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.294 -1.047 1.231 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.373 -2.098 1.279 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.762 -3.330 1.644 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.966 -1.916 0.932 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.672 -2.428 -2.470 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.700 -1.359 -2.075 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.900 -1.835 -1.359 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.679 -2.826 -2.085 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.705 -2.129 0.077 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.222 -3.550 0.399 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.885 -1.045 0.843 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.753 -0.480 0.093 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.011 -0.187 -1.329 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.720 -1.241 1.578 0.00 0.00 -0.024 C ATOM 18 C LIG 1 3.741 -0.779 0.552 0.00 0.00 +0.143 C ATOM 19 N LIG 1 5.089 -1.259 0.880 0.00 0.00 -0.295 N ATOM 20 C LIG 1 5.471 -1.199 2.291 0.00 0.00 +0.112 C ATOM 21 C LIG 1 4.490 -2.015 3.142 0.00 0.00 +0.046 C ATOM 22 C LIG 1 3.058 -1.802 2.754 0.00 0.00 -0.020 C BRANCH 19 23 ATOM 23 C LIG 1 6.062 -0.809 -0.011 0.00 0.00 +0.218 A ATOM 24 N LIG 1 5.695 -0.459 -1.259 0.00 0.00 -0.221 NA ATOM 25 C LIG 1 6.655 -0.056 -2.120 0.00 0.00 +0.134 A ATOM 26 C LIG 1 7.983 0.015 -1.792 0.00 0.00 +0.088 A ATOM 27 C LIG 1 8.279 -0.356 -0.507 0.00 0.00 +0.134 A ATOM 28 N LIG 1 7.349 -0.764 0.384 0.00 0.00 -0.221 NA BRANCH 26 29 ATOM 29 C LIG 1 8.977 0.441 -2.714 0.00 0.00 +0.102 C ATOM 30 N LIG 1 9.788 0.790 -3.466 0.00 0.00 -0.191 NA ENDBRANCH 26 29 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.061 1.684 0.214 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.075 1.655 0.138 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.405 2.883 0.086 0.00 0.00 +0.250 C ATOM 34 O LIG 1 0.804 3.075 0.099 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.333 4.025 -0.166 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -2.361 4.475 0.769 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -3.128 5.535 0.442 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -2.938 6.241 -0.850 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -3.641 7.192 -1.161 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -1.935 5.756 -1.649 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -1.788 6.250 -2.523 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -1.143 4.684 -1.321 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.512 3.772 2.082 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -1.335 3.628 2.735 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.348 4.430 2.927 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.040 2.533 1.913 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7