REMARK Name = BDB045930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.647 0.310 -0.125 0.00 0.00 -0.282 N ATOM 2 H LIG 1 -0.651 1.209 -0.591 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.592 -0.243 0.143 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.834 -1.239 0.812 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -4.500 -1.060 0.942 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -4.317 0.167 0.296 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -3.028 0.593 -0.045 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -1.907 -0.190 0.262 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.095 -1.407 0.919 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -3.383 -1.837 1.263 0.00 0.00 +0.015 A BRANCH 5 12 ATOM 11 O LIG 1 -5.979 -2.351 2.254 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 -5.850 -1.561 1.326 0.00 0.00 +0.244 C ATOM 13 N LIG 1 -6.908 -1.112 0.566 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -6.724 -0.681 -0.329 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -8.234 -1.639 0.788 0.00 0.00 +0.139 C BRANCH 15 16 ATOM 16 C LIG 1 -9.252 -0.864 -0.007 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -9.789 0.325 0.502 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -10.712 1.062 -0.243 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -11.114 0.625 -1.514 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -10.563 -0.557 -2.029 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -9.639 -1.294 -1.283 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 C LIG 1 -12.099 1.438 -2.317 0.00 0.00 +0.417 C ATOM 23 F LIG 1 -11.525 2.542 -2.873 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -12.657 0.747 -3.351 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -13.142 1.896 -1.570 0.00 0.00 -0.166 F ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 12 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 1.735 0.500 -0.449 0.00 0.00 +0.037 A ATOM 27 C LIG 1 2.873 0.723 0.335 0.00 0.00 +0.018 A ATOM 28 C LIG 1 3.983 1.396 -0.199 0.00 0.00 -0.029 A ATOM 29 C LIG 1 3.924 1.847 -1.528 0.00 0.00 +0.005 A ATOM 30 C LIG 1 2.790 1.617 -2.312 0.00 0.00 +0.001 A ATOM 31 C LIG 1 1.696 0.940 -1.777 0.00 0.00 +0.013 A BRANCH 28 32 ATOM 32 C LIG 1 5.215 1.657 0.638 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 N LIG 1 5.842 0.454 1.161 0.00 0.00 -0.257 N ATOM 34 C LIG 1 6.264 -0.654 0.341 0.00 0.00 +0.121 C ATOM 35 C LIG 1 6.742 -1.642 1.391 0.00 0.00 +0.256 C ATOM 36 O LIG 1 5.996 -1.298 2.566 0.00 0.00 -0.448 OA ATOM 37 C LIG 1 5.565 -0.006 2.432 0.00 0.00 +0.404 C ATOM 38 O LIG 1 4.993 0.613 3.314 0.00 0.00 -0.226 OA BRANCH 34 39 ATOM 39 C LIG 1 7.261 -0.357 -0.789 0.00 0.00 +0.061 C BRANCH 39 40 ATOM 40 C LIG 1 8.685 -0.061 -0.377 0.00 0.00 -0.045 A ATOM 41 C LIG 1 9.015 1.106 0.325 0.00 0.00 +0.004 A ATOM 42 C LIG 1 10.335 1.360 0.703 0.00 0.00 +0.000 A ATOM 43 C LIG 1 11.342 0.454 0.381 0.00 0.00 +0.000 A ATOM 44 C LIG 1 11.030 -0.707 -0.322 0.00 0.00 +0.000 A ATOM 45 C LIG 1 9.711 -0.963 -0.701 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 3 26 TORSDOF 10