REMARK Name = BDB042966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.987 -1.954 -1.935 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.716 -2.444 -1.606 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.266 -3.558 -2.226 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.070 -4.085 -3.165 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.276 -3.609 -3.534 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.749 -2.517 -2.905 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.909 -1.852 -0.635 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.283 -2.577 -0.167 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.279 -1.486 0.230 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.225 -1.770 1.432 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.273 -1.065 0.668 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.613 -1.449 -0.587 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.483 -0.182 0.242 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.568 -0.439 -0.832 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.642 -1.518 0.948 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 5.290 -2.769 0.260 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.564 -4.087 0.549 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.601 -2.635 -1.237 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.562 -0.276 0.746 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 5.481 0.807 1.841 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 N LIG 1 4.133 1.267 2.130 0.00 0.00 -0.316 NA ATOM 22 H LIG 1 3.461 0.882 1.456 0.00 0.00 +0.122 HD BRANCH 21 23 ATOM 23 C LIG 1 3.977 2.700 2.320 0.00 0.00 +0.083 C BRANCH 23 24 ATOM 24 C LIG 1 3.535 3.458 1.067 0.00 0.00 +0.043 C BRANCH 24 25 ATOM 25 C LIG 1 4.576 3.479 -0.039 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 O LIG 1 4.146 4.367 -1.071 0.00 0.00 -0.395 OA ATOM 27 H LIG 1 4.831 4.345 -1.760 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -3.550 -0.881 -1.285 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.405 -0.068 0.779 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.231 -1.141 -0.112 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -4.791 -2.384 0.213 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -5.470 -2.552 1.423 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.589 -1.484 2.306 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -6.239 -1.657 3.462 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.058 -0.241 2.002 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -4.516 2.131 -0.364 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -3.834 1.259 0.495 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -2.776 1.527 1.059 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.839 3.397 -0.717 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -4.759 4.616 -0.684 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -3.136 3.271 -2.071 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -7.000 2.109 -0.152 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -5.790 1.798 -1.022 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15