REMARK Name = BDB025957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.718 -0.464 -0.082 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.853 0.663 -0.091 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.536 0.503 -0.187 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.110 -0.770 -0.319 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.244 -1.867 -0.373 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.724 -3.110 -0.547 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.139 -1.721 -0.261 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.372 -3.461 -0.002 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.955 -2.042 0.046 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.382 -1.577 1.383 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.226 -2.510 2.114 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.328 -0.941 2.198 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.334 -1.885 2.885 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.577 0.164 1.409 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.090 -0.296 0.096 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.068 -1.019 -0.731 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.579 -0.918 -0.441 0.00 0.00 -0.038 C ATOM 18 C LIG 1 3.332 0.073 -1.294 0.00 0.00 +0.054 C ATOM 19 C LIG 1 4.711 -0.451 -1.717 0.00 0.00 +0.113 C ATOM 20 N LIG 1 5.409 -1.010 -0.562 0.00 0.00 -0.296 N ATOM 21 C LIG 1 4.741 -2.099 0.145 0.00 0.00 +0.135 C ATOM 22 C LIG 1 3.251 -1.890 0.203 0.00 0.00 -0.004 C BRANCH 20 23 ATOM 23 C LIG 1 6.776 -1.221 -0.734 0.00 0.00 +0.218 A ATOM 24 N LIG 1 7.417 -2.062 0.101 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 8.749 -2.229 -0.055 0.00 0.00 +0.127 A ATOM 26 C LIG 1 9.474 -1.583 -1.022 0.00 0.00 +0.050 A ATOM 27 C LIG 1 8.757 -0.746 -1.835 0.00 0.00 +0.127 A ATOM 28 N LIG 1 7.426 -0.555 -1.710 0.00 0.00 -0.222 NA BRANCH 26 29 ATOM 29 C LIG 1 10.914 -1.768 -1.183 0.00 0.00 +0.261 C ATOM 30 O LIG 1 11.545 -2.530 -0.461 0.00 0.00 -0.296 OA ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.485 1.929 -0.078 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.497 1.847 -0.135 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.907 3.173 -0.076 0.00 0.00 +0.250 C ATOM 34 O LIG 1 0.284 3.444 0.002 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.913 4.276 -0.112 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -2.830 4.518 -1.222 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -3.683 5.560 -1.154 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -3.696 6.455 0.029 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -4.477 7.393 0.106 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -2.783 6.157 1.010 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -2.775 6.780 1.810 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -1.905 5.103 0.946 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.776 3.623 -2.421 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.258 2.388 -2.130 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.520 3.468 -2.901 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.529 4.093 -3.450 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7