REMARK Name = BDB037710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.063 2.487 0.609 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.055 1.579 0.219 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.813 0.303 -0.247 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.044 -0.148 -0.790 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.998 0.787 -0.612 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.542 -0.323 -0.201 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.573 0.821 -0.377 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.440 1.688 0.245 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.274 2.051 0.523 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.205 2.682 1.041 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.318 -1.426 -1.482 0.00 0.00 +0.269 C ATOM 12 N LIG 1 -3.657 -1.679 -1.824 0.00 0.00 -0.259 N ATOM 13 C LIG 1 -3.954 -2.824 -2.704 0.00 0.00 +0.202 C ATOM 14 C LIG 1 -4.023 -4.071 -1.834 0.00 0.00 +0.205 C ATOM 15 S LIG 1 -4.962 -3.498 -0.432 0.00 0.00 -0.012 S ATOM 16 O LIG 1 -6.365 -3.724 -0.711 0.00 0.00 -0.173 OA ATOM 17 O LIG 1 -4.325 -3.969 0.780 0.00 0.00 -0.173 OA ATOM 18 C LIG 1 -4.580 -1.743 -0.686 0.00 0.00 +0.276 C ATOM 19 O LIG 1 -1.433 -2.234 -1.743 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -3.097 -2.996 -3.890 0.00 0.00 +0.087 C ATOM 21 N LIG 1 -2.476 -3.149 -4.858 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -3.299 2.384 1.139 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -2.878 2.702 2.437 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -3.755 3.341 3.317 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -5.054 3.646 2.913 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.487 3.302 1.632 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.617 2.661 0.749 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 2.971 0.433 -0.177 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.443 0.862 0.610 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.641 -0.361 -1.073 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.093 -0.885 -2.036 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.088 -0.597 -0.814 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.662 -1.779 -1.303 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.022 -2.060 -1.090 0.00 0.00 +0.056 A ATOM 35 C LIG 1 7.805 -1.124 -0.397 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.241 0.061 0.078 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.887 0.328 -0.131 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.634 -3.328 -1.634 0.00 0.00 +0.417 C ATOM 39 F LIG 1 6.781 -4.389 -1.599 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.025 -3.200 -2.931 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.742 -3.722 -0.946 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 0.845 -1.177 1.023 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.539 -0.739 2.437 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -0.222 -1.885 1.827 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 0.106 4.781 -0.305 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.261 3.909 0.892 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8