REMARK Name = BDB027241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.703 -0.098 -1.392 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.469 -0.859 -1.255 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.292 -2.183 -0.841 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.891 -2.766 -0.535 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.011 -2.019 -0.655 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.943 -0.695 -1.084 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.277 -2.697 -0.303 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.507 -2.342 -0.883 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -5.682 -3.000 -0.524 0.00 0.00 +0.124 A ATOM 10 F LIG 1 -6.838 -2.636 -1.097 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.678 -4.024 0.411 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.476 -4.403 0.996 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.292 -3.747 0.639 0.00 0.00 +0.010 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 1.727 -0.307 -1.515 0.00 0.00 -0.327 N ATOM 15 C LIG 1 2.357 0.388 -0.376 0.00 0.00 +0.127 C ATOM 16 C LIG 1 3.347 -0.485 0.465 0.00 0.00 +0.042 C ATOM 17 C LIG 1 4.013 -1.577 -0.413 0.00 0.00 +0.025 C ATOM 18 C LIG 1 4.039 -1.168 -1.882 0.00 0.00 +0.021 C ATOM 19 C LIG 1 2.616 -1.049 -2.426 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 N LIG 1 2.677 -1.192 1.580 0.00 0.00 -0.323 NA ATOM 21 H LIG 1 2.342 -0.497 2.256 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 1.831 -1.649 1.242 0.00 0.00 +0.119 HD ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 4.459 0.415 1.068 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 C LIG 1 3.988 1.725 1.644 0.00 0.00 +0.307 C ATOM 25 O LIG 1 4.508 2.810 1.443 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 2.916 1.621 2.449 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 2.733 2.546 2.726 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 2 14 BRANCH 1 28 ATOM 28 C LIG 1 -0.699 1.323 -1.912 0.00 0.00 +0.161 C BRANCH 28 33 ATOM 29 C LIG 1 -1.806 4.242 1.804 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -1.009 3.695 0.784 0.00 0.00 +0.147 A ATOM 31 N LIG 1 0.274 3.973 0.357 0.00 0.00 -0.231 NA ATOM 32 C LIG 1 0.463 3.168 -0.668 0.00 0.00 +0.202 A ATOM 33 N LIG 1 -0.598 2.321 -0.863 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -1.573 2.677 0.031 0.00 0.00 +0.166 A ATOM 35 N LIG 1 -2.807 2.163 0.161 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 -3.470 2.752 1.177 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -3.045 3.736 1.998 0.00 0.00 -0.219 NA BRANCH 29 38 ATOM 38 N LIG 1 -1.383 5.273 2.630 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -1.899 5.316 3.499 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -0.380 5.403 2.655 0.00 0.00 +0.144 HD ENDBRANCH 29 38 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 9