REMARK Name = BDB025999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.169 1.183 0.082 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.761 -0.174 -0.011 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.588 -0.512 -0.174 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.584 0.478 -0.239 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.165 1.810 -0.124 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.064 2.806 -0.182 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.177 2.162 0.036 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -3.749 4.969 1.352 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.204 3.934 0.360 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.007 3.850 -0.887 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.429 3.592 -0.662 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.408 2.816 -1.762 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.261 1.423 -1.113 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.544 1.472 0.188 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.974 2.573 1.083 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.003 0.116 -0.412 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.022 0.718 0.330 0.00 0.00 +0.123 A ATOM 18 N LIG 1 5.343 0.424 0.228 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 5.683 -0.523 -0.667 0.00 0.00 +0.215 A ATOM 20 C LIG 1 4.763 -1.187 -1.459 0.00 0.00 +0.068 A ATOM 21 C LIG 1 3.412 -0.862 -1.328 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 O LIG 1 7.002 -0.886 -0.835 0.00 0.00 -0.476 OA BRANCH 22 23 ATOM 23 C LIG 1 7.933 -0.187 -0.005 0.00 0.00 +0.234 C BRANCH 23 24 ATOM 24 C LIG 1 8.079 -0.884 1.315 0.00 0.00 +0.027 C ATOM 25 C LIG 1 8.866 -2.165 1.423 0.00 0.00 +0.007 C ATOM 26 C LIG 1 9.405 -0.900 2.033 0.00 0.00 +0.007 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 27 ATOM 27 N LIG 1 -1.788 -1.133 0.126 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.688 -0.708 0.337 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.718 -2.489 -0.066 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.762 -3.144 -0.461 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.020 -3.171 0.185 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -3.728 -3.882 -0.874 0.00 0.00 +0.036 A ATOM 33 C LIG 1 -4.886 -4.509 -0.590 0.00 0.00 +0.080 A ATOM 34 C LIG 1 -5.440 -4.483 0.787 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -6.492 -5.044 1.062 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.701 -3.790 1.715 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -5.074 -3.786 2.657 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -3.517 -3.154 1.433 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -3.139 -3.857 -2.255 0.00 0.00 +0.372 C ATOM 40 F LIG 1 -3.057 -2.576 -2.710 0.00 0.00 -0.204 F ATOM 41 F LIG 1 -3.937 -4.511 -3.146 0.00 0.00 -0.204 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 8