REMARK Name = BDB022565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.667 -0.826 -0.459 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.378 0.539 -0.241 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.930 0.955 0.014 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.993 0.031 0.050 0.00 0.00 -0.012 A ATOM 5 C LIG 1 1.690 -1.324 -0.174 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.380 -1.750 -0.417 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -3.392 -4.108 -1.976 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.621 -2.592 -2.074 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.617 -2.080 -1.118 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.974 -2.551 -1.326 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.155 -1.998 0.286 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -4.699 -3.086 1.224 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.603 -1.929 0.446 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -2.013 -1.194 -0.686 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.259 -1.822 -2.005 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.376 0.477 0.310 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.243 -0.197 1.178 0.00 0.00 +0.224 A ATOM 18 F LIG 1 3.804 -1.294 1.819 0.00 0.00 -0.183 F ATOM 19 N LIG 1 5.519 0.167 1.450 0.00 0.00 -0.184 NA ATOM 20 C LIG 1 5.971 1.274 0.836 0.00 0.00 +0.217 A ATOM 21 C LIG 1 5.210 2.028 -0.041 0.00 0.00 +0.068 A ATOM 22 C LIG 1 3.903 1.622 -0.307 0.00 0.00 +0.018 A BRANCH 20 23 ATOM 23 O LIG 1 7.254 1.724 1.062 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 8.043 0.908 1.932 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 8.741 -0.161 1.143 0.00 0.00 +0.027 C ATOM 26 C LIG 1 9.938 0.175 0.290 0.00 0.00 +0.007 C ATOM 27 C LIG 1 10.115 -0.638 1.542 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.493 1.401 -0.295 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.353 0.882 -0.475 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.523 2.765 -0.179 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.575 3.529 -0.047 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.906 3.308 -0.293 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.940 3.115 0.718 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.162 3.649 0.516 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.457 4.425 -0.715 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.566 4.903 -0.911 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.413 4.566 -1.594 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.609 5.109 -2.428 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.165 4.030 -1.395 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.601 2.366 1.969 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.408 1.045 1.727 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.484 2.836 2.573 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.596 2.436 2.894 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8