REMARK Name = BDB035610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.636 1.338 -1.382 0.00 0.00 -0.035 A ATOM 2 C LIG 1 2.355 0.780 -1.187 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.179 1.535 -1.331 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.315 2.883 -1.676 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.575 3.458 -1.871 0.00 0.00 +0.002 A ATOM 6 C LIG 1 3.728 2.692 -1.726 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.094 0.934 -1.131 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.339 1.562 -1.245 0.00 0.00 +0.251 C ATOM 9 O LIG 1 -1.639 2.707 -1.530 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.358 0.549 -0.944 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.734 0.692 -0.924 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.504 -0.434 -0.604 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -3.859 -1.660 -0.306 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -2.457 -1.787 -0.331 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.721 -0.652 -0.659 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.241 -0.471 -0.766 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 -1.775 -3.091 -0.016 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -2.631 -4.096 0.310 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.038 -3.548 -1.065 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.909 -2.978 1.028 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.014 -0.340 -0.547 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -6.470 -0.374 0.843 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -5.937 0.320 1.369 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -7.930 -0.219 0.956 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -8.249 0.035 2.461 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -9.170 1.186 2.004 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -8.332 1.263 0.710 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -8.744 -1.323 0.306 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 4.906 0.507 -1.234 0.00 0.00 +0.090 C BRANCH 29 32 ATOM 30 C LIG 1 5.176 -0.175 -4.261 0.00 0.00 +0.151 C ATOM 31 N LIG 1 4.895 -1.112 -3.207 0.00 0.00 -0.320 N ATOM 32 C LIG 1 4.774 -0.854 -1.864 0.00 0.00 +0.141 A ATOM 33 N LIG 1 4.478 -1.985 -1.252 0.00 0.00 -0.134 NA ATOM 34 N LIG 1 4.412 -2.983 -2.193 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 4.666 -2.444 -3.361 0.00 0.00 +0.224 A ENDBRANCH 29 32 BRANCH 29 36 ATOM 36 C LIG 1 5.375 0.402 0.227 0.00 0.00 +0.009 C ATOM 37 C LIG 1 5.507 1.682 1.100 0.00 0.00 +0.036 C ATOM 38 C LIG 1 5.190 0.801 2.334 0.00 0.00 +0.119 C ATOM 39 C LIG 1 4.483 -0.176 1.363 0.00 0.00 +0.036 C BRANCH 38 40 ATOM 40 O LIG 1 6.351 0.302 3.037 0.00 0.00 -0.371 OA BRANCH 40 41 ATOM 41 C LIG 1 6.085 -0.554 4.154 0.00 0.00 +0.232 C BRANCH 41 42 ATOM 42 C LIG 1 7.383 -0.983 4.819 0.00 0.00 +0.366 C ATOM 43 F LIG 1 7.903 -2.061 4.178 0.00 0.00 -0.207 F ATOM 44 F LIG 1 7.133 -1.380 6.094 0.00 0.00 -0.207 F ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 11