REMARK Name = BDB025660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.747 0.779 0.939 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.827 -0.483 0.304 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.666 -1.220 0.048 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.602 -0.729 0.414 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.656 0.525 1.041 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.834 1.041 1.426 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.492 1.272 1.302 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.317 4.656 2.150 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -4.110 3.923 2.523 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -4.438 2.522 2.875 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.266 1.547 2.636 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -2.951 1.488 1.184 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.029 2.802 0.493 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -3.070 3.996 1.474 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 1.821 -1.515 0.142 0.00 0.00 -0.015 A ATOM 16 C LIG 1 2.932 -0.940 -0.500 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.094 -1.683 -0.774 0.00 0.00 -0.033 A ATOM 18 C LIG 1 4.146 -3.027 -0.387 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.056 -3.617 0.249 0.00 0.00 +0.001 A ATOM 20 C LIG 1 1.905 -2.868 0.508 0.00 0.00 +0.008 A BRANCH 17 21 ATOM 21 C LIG 1 5.271 -1.031 -1.466 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.890 -0.033 -0.602 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 6.028 -0.439 0.324 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.144 0.534 -1.079 0.00 0.00 +0.054 C ATOM 25 C LIG 1 7.208 0.988 -2.537 0.00 0.00 +0.019 C ATOM 26 C LIG 1 8.694 1.269 -2.740 0.00 0.00 +0.002 C ATOM 27 C LIG 1 9.430 0.288 -1.824 0.00 0.00 +0.002 C ATOM 28 C LIG 1 8.361 -0.387 -0.963 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 4 15 BRANCH 2 29 ATOM 29 N LIG 1 -3.128 -0.904 -0.044 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.828 -0.212 0.220 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -3.505 -2.057 -0.684 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -2.785 -2.963 -1.081 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.973 -2.117 -0.941 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -5.984 -2.249 0.103 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -7.284 -2.317 -0.246 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -7.691 -2.255 -1.672 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -8.870 -2.298 -1.996 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -6.667 -2.148 -2.579 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -6.941 -2.126 -3.555 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -5.340 -2.088 -2.232 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -5.546 -2.339 1.531 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -5.075 -1.146 1.975 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -6.567 -2.674 2.363 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.572 -3.259 1.727 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8