REMARK Name = BDB007613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.421 -1.417 -0.242 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.000 -0.284 -0.445 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -0.336 0.052 -0.392 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.576 1.024 -0.226 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.944 0.830 -0.733 0.00 0.00 +0.040 A ATOM 6 C LIG 1 3.252 0.740 -0.233 0.00 0.00 +0.058 A ATOM 7 C LIG 1 4.164 1.765 -0.480 0.00 0.00 +0.122 A ATOM 8 C LIG 1 3.779 2.855 -1.264 0.00 0.00 +0.046 A ATOM 9 C LIG 1 2.483 2.944 -1.773 0.00 0.00 +0.004 A ATOM 10 C LIG 1 1.562 1.932 -1.508 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 O LIG 1 5.460 1.796 -0.048 0.00 0.00 -0.487 OA BRANCH 11 12 ATOM 12 C LIG 1 5.769 1.056 1.139 0.00 0.00 +0.189 C ATOM 13 C LIG 1 6.350 -0.327 0.791 0.00 0.00 +0.129 C ATOM 14 N LIG 1 7.668 -0.369 1.444 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 8.156 1.008 1.409 0.00 0.00 +0.088 C ATOM 16 C LIG 1 6.923 1.784 1.836 0.00 0.00 +0.061 C BRANCH 14 17 ATOM 17 C LIG 1 8.608 -1.321 0.813 0.00 0.00 +0.198 C BRANCH 17 18 ATOM 18 C LIG 1 8.224 -2.815 0.825 0.00 0.00 +0.402 C ATOM 19 F LIG 1 7.987 -3.267 2.076 0.00 0.00 -0.169 F ATOM 20 F LIG 1 7.125 -3.058 0.075 0.00 0.00 -0.169 F ATOM 21 F LIG 1 9.233 -3.560 0.311 0.00 0.00 -0.169 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 22 ATOM 22 C LIG 1 -1.318 -0.901 0.097 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -2.739 -0.387 -0.146 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -2.889 0.887 0.507 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.851 0.962 0.683 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -3.795 -1.367 0.406 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.144 -0.752 0.433 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.708 -0.627 -0.929 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -7.148 -0.161 -0.950 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -7.970 -0.301 0.181 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -9.307 0.112 0.127 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.834 0.639 -1.051 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.028 0.763 -2.180 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.393 -0.834 1.466 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.693 0.362 -2.132 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.059 -1.565 1.256 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 10