REMARK Name = BDB000890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.708 0.495 -0.897 0.00 0.00 +0.123 A ATOM 2 C LIG 1 -1.915 1.640 -0.977 0.00 0.00 +0.074 A ATOM 3 C LIG 1 -0.525 1.572 -1.002 0.00 0.00 +0.079 A ATOM 4 C LIG 1 0.100 0.319 -0.935 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.512 0.341 -0.954 0.00 0.00 +0.135 A ATOM 6 N LIG 1 2.202 1.491 -1.070 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 1.492 2.619 -1.130 0.00 0.00 +0.223 A ATOM 8 C LIG 1 -0.703 -0.846 -0.867 0.00 0.00 +0.017 A ATOM 9 N LIG 1 0.159 2.716 -1.092 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -2.093 -0.752 -0.845 0.00 0.00 +0.046 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 2.223 -0.890 -0.856 0.00 0.00 -0.284 N ATOM 12 H LIG 1 1.833 -1.445 -0.101 0.00 0.00 +0.155 HD BRANCH 11 13 ATOM 13 C LIG 1 3.526 -1.061 -1.198 0.00 0.00 +0.120 A ATOM 14 N LIG 1 4.250 -2.120 -0.719 0.00 0.00 -0.264 N ATOM 15 H LIG 1 3.939 -2.852 -0.092 0.00 0.00 +0.190 HD ATOM 16 N LIG 1 5.524 -2.156 -1.154 0.00 0.00 -0.177 NA ATOM 17 C LIG 1 5.613 -1.086 -1.959 0.00 0.00 +0.073 A ATOM 18 C LIG 1 4.391 -0.378 -2.022 0.00 0.00 +0.068 A BRANCH 17 19 ATOM 19 C LIG 1 6.895 -0.772 -2.653 0.00 0.00 +0.153 C BRANCH 19 20 ATOM 20 C LIG 1 7.962 -0.238 -1.708 0.00 0.00 +0.223 C ATOM 21 N LIG 1 8.113 -0.985 -0.554 0.00 0.00 -0.283 N ATOM 22 H LIG 1 7.423 -1.730 -0.413 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 8.644 0.735 -2.025 0.00 0.00 -0.275 OA BRANCH 21 24 ATOM 24 C LIG 1 9.027 -0.791 0.502 0.00 0.00 +0.072 A ATOM 25 C LIG 1 8.919 -1.642 1.609 0.00 0.00 +0.179 A ATOM 26 F LIG 1 7.968 -2.590 1.629 0.00 0.00 -0.201 F ATOM 27 C LIG 1 9.783 -1.516 2.692 0.00 0.00 +0.160 A ATOM 28 F LIG 1 9.666 -2.337 3.745 0.00 0.00 -0.202 F ATOM 29 C LIG 1 10.773 -0.542 2.696 0.00 0.00 +0.041 A ATOM 30 C LIG 1 10.894 0.312 1.600 0.00 0.00 +0.005 A ATOM 31 C LIG 1 10.025 0.188 0.507 0.00 0.00 +0.026 A ENDBRANCH 21 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 32 ATOM 32 O LIG 1 -4.074 0.459 -0.867 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.762 1.709 -0.935 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -6.268 1.446 -0.899 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.695 0.769 0.413 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -8.158 0.675 0.579 0.00 0.00 -0.300 NA BRANCH 36 38 ATOM 37 C LIG 1 -8.415 -1.522 -0.689 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -8.838 -0.068 -0.497 0.00 0.00 +0.081 C ENDBRANCH 36 38 BRANCH 36 39 ATOM 39 C LIG 1 -8.524 0.143 1.905 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 -8.300 1.132 3.060 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 -8.748 0.567 4.292 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -8.191 -0.209 4.474 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 14