REMARK Name = BDB022560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.413 1.074 0.672 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.856 -0.140 0.204 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.590 -0.547 0.628 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.158 0.239 1.522 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.402 1.442 1.982 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.672 1.852 1.568 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.332 3.336 0.599 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.882 3.469 0.717 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.229 3.216 -0.587 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.764 2.750 -0.449 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.713 1.434 0.233 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.740 1.255 1.296 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.333 2.597 1.780 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.495 -0.184 1.964 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.698 -1.397 2.637 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.659 -2.200 2.912 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.965 -1.800 3.052 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.068 -0.988 2.796 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.908 0.231 2.123 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.620 0.624 1.717 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.107 1.113 1.838 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.137 0.439 1.032 0.00 0.00 -0.293 NA ATOM 23 C LIG 1 5.680 0.208 -0.358 0.00 0.00 +0.119 C ATOM 24 C LIG 1 6.777 -0.459 -1.234 0.00 0.00 +0.077 C ATOM 25 C LIG 1 7.058 -1.905 -0.794 0.00 0.00 +0.042 C ATOM 26 C LIG 1 6.317 -0.473 -2.697 0.00 0.00 +0.042 C ATOM 27 O LIG 1 7.989 0.325 -1.209 0.00 0.00 -0.371 OA ATOM 28 C LIG 1 8.449 0.594 0.121 0.00 0.00 +0.176 C ATOM 29 C LIG 1 7.365 1.258 0.981 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -2.667 -0.871 -0.691 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.559 -0.406 -0.847 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.372 -2.036 -1.348 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -1.323 -2.666 -1.331 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.494 -2.496 -2.215 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.767 -2.994 -1.705 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -5.712 -3.394 -2.580 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -5.469 -3.330 -4.042 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -6.329 -3.674 -4.842 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -4.234 -2.867 -4.421 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -4.058 -2.842 -5.419 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -3.263 -2.465 -3.538 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -4.972 -3.081 -0.225 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.963 -3.724 0.408 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.088 -1.849 0.333 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -6.114 -3.747 0.095 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7