REMARK Name = BDB040684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.983 0.454 0.709 0.00 0.00 -0.015 A ATOM 2 C LIG 1 4.542 0.458 -0.624 0.00 0.00 +0.015 A ATOM 3 C LIG 1 3.231 0.819 -0.896 0.00 0.00 -0.008 A ATOM 4 C LIG 1 2.541 0.859 -2.228 0.00 0.00 +0.199 C ATOM 5 C LIG 1 1.341 1.766 -1.928 0.00 0.00 +0.082 C ATOM 6 C LIG 1 1.004 1.505 -0.455 0.00 0.00 +0.141 C ATOM 7 C LIG 1 -0.041 0.394 -0.302 0.00 0.00 +0.252 C ATOM 8 O LIG 1 0.065 -0.758 -0.702 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -1.125 0.924 0.342 0.00 0.00 -0.215 N ATOM 10 C LIG 1 -0.928 2.242 0.617 0.00 0.00 +0.310 C ATOM 11 O LIG 1 -1.701 3.009 1.165 0.00 0.00 -0.252 OA ATOM 12 N LIG 1 0.331 2.596 0.188 0.00 0.00 -0.281 N ATOM 13 H LIG 1 0.682 3.539 0.290 0.00 0.00 +0.152 HD ATOM 14 F LIG 1 3.283 1.405 -3.224 0.00 0.00 -0.240 F ATOM 15 C LIG 1 2.345 1.175 0.128 0.00 0.00 -0.009 A ATOM 16 C LIG 1 2.758 1.173 1.450 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.081 0.814 1.734 0.00 0.00 +0.009 A ENDROOT BRANCH 1 21 ATOM 18 N LIG 1 8.348 -0.839 0.975 0.00 0.00 -0.268 N ATOM 19 N LIG 1 8.376 -0.101 2.100 0.00 0.00 -0.179 NA ATOM 20 C LIG 1 7.165 0.462 2.138 0.00 0.00 +0.142 A ATOM 21 C LIG 1 6.351 0.090 1.043 0.00 0.00 +0.020 A ATOM 22 C LIG 1 7.154 -0.759 0.310 0.00 0.00 +0.117 A BRANCH 18 24 ATOM 23 C LIG 1 9.229 -3.113 0.588 0.00 0.00 +0.032 C ATOM 24 C LIG 1 9.524 -1.614 0.594 0.00 0.00 +0.101 C ATOM 25 C LIG 1 10.090 -1.151 -0.748 0.00 0.00 +0.032 C ENDBRANCH 18 24 ENDBRANCH 1 21 BRANCH 9 26 ATOM 26 C LIG 1 -2.372 0.220 0.538 0.00 0.00 +0.213 C BRANCH 26 27 ATOM 27 C LIG 1 -3.210 0.333 -0.745 0.00 0.00 +0.235 C ATOM 28 N LIG 1 -4.379 -0.421 -0.839 0.00 0.00 -0.278 N ATOM 29 O LIG 1 -2.872 1.085 -1.664 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.261 -0.265 -2.092 0.00 0.00 +0.158 C ATOM 31 C LIG 1 -6.792 -0.325 -1.805 0.00 0.00 +0.120 C ATOM 32 N LIG 1 -6.979 0.834 -2.699 0.00 0.00 -0.301 NA ATOM 33 C LIG 1 -7.853 1.829 -2.084 0.00 0.00 +0.105 C ATOM 34 C LIG 1 -5.558 1.205 -2.508 0.00 0.00 +0.120 C BRANCH 30 35 ATOM 35 C LIG 1 -4.809 -1.175 -3.221 0.00 0.00 +0.413 C ATOM 36 F LIG 1 -5.575 -1.085 -4.333 0.00 0.00 -0.168 F ATOM 37 F LIG 1 -4.861 -2.471 -2.806 0.00 0.00 -0.168 F ATOM 38 F LIG 1 -3.527 -0.932 -3.583 0.00 0.00 -0.168 F ENDBRANCH 30 35 ENDBRANCH 28 30 BRANCH 28 39 ATOM 39 C LIG 1 -4.697 -1.529 0.076 0.00 0.00 +0.164 C BRANCH 39 40 ATOM 40 C LIG 1 -5.296 -1.099 1.402 0.00 0.00 +0.059 A ATOM 41 N LIG 1 -5.500 0.227 1.620 0.00 0.00 -0.255 NA ATOM 42 C LIG 1 -6.034 0.591 2.812 0.00 0.00 +0.149 A ATOM 43 C LIG 1 -6.377 -0.312 3.800 0.00 0.00 +0.141 A ATOM 44 F LIG 1 -6.902 0.105 4.958 0.00 0.00 -0.204 F ATOM 45 C LIG 1 -6.168 -1.663 3.572 0.00 0.00 +0.042 A ATOM 46 C LIG 1 -5.619 -2.067 2.356 0.00 0.00 +0.028 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 27 ENDBRANCH 9 26 TORSDOF 8