REMARK Name = BDB030727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.935 -0.960 -0.016 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.824 -2.010 -0.343 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.324 -3.312 -0.421 0.00 0.00 +0.065 A ATOM 4 C LIG 1 0.026 -3.568 -0.181 0.00 0.00 +0.151 A ATOM 5 F LIG 1 0.426 -4.844 -0.273 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.911 -2.535 0.142 0.00 0.00 +0.104 A ATOM 7 C LIG 1 0.418 -1.222 0.222 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -3.181 -1.697 -0.572 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -4.107 -2.192 0.472 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -5.330 -2.991 -0.062 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.980 -4.461 -0.329 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -6.005 -2.447 -1.268 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -7.229 -1.730 -0.902 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.121 -1.594 -2.105 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.529 -1.734 -3.575 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.613 -1.927 -1.964 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 2.282 -2.801 0.385 0.00 0.00 -0.216 N ATOM 18 N LIG 1 2.812 -4.041 0.304 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 4.106 -3.975 0.584 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 4.428 -2.670 0.846 0.00 0.00 +0.167 A ATOM 21 C LIG 1 3.280 -1.910 0.726 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 5.785 -2.252 1.194 0.00 0.00 +0.266 C ATOM 23 N LIG 1 5.975 -0.882 1.283 0.00 0.00 -0.307 N ATOM 24 H LIG 1 5.246 -0.275 0.940 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.695 -3.053 1.381 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 7.301 -0.306 1.498 0.00 0.00 +0.076 C ATOM 27 C LIG 1 7.203 1.090 2.117 0.00 0.00 +0.037 C ATOM 28 C LIG 1 6.761 2.147 1.104 0.00 0.00 +0.086 C ATOM 29 N LIG 1 7.626 2.143 -0.080 0.00 0.00 -0.305 NA ATOM 30 C LIG 1 7.224 3.194 -1.016 0.00 0.00 +0.104 C ATOM 31 C LIG 1 7.626 0.833 -0.744 0.00 0.00 +0.086 C ATOM 32 C LIG 1 8.116 -0.262 0.202 0.00 0.00 +0.037 C ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 34 ATOM 33 C LIG 1 -0.903 1.511 0.391 0.00 0.00 +0.250 C ATOM 34 N LIG 1 -1.510 0.330 0.038 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -2.507 0.299 -0.179 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 0.251 1.673 0.764 0.00 0.00 -0.270 OA BRANCH 33 40 ATOM 37 C LIG 1 -3.356 4.926 0.574 0.00 0.00 +0.215 A ATOM 38 N LIG 1 -2.650 4.548 1.658 0.00 0.00 -0.221 NA ATOM 39 C LIG 1 -1.871 3.448 1.526 0.00 0.00 +0.128 A ATOM 40 C LIG 1 -1.785 2.695 0.361 0.00 0.00 +0.067 A ATOM 41 C LIG 1 -2.501 3.117 -0.765 0.00 0.00 +0.073 A ATOM 42 C LIG 1 -3.314 4.255 -0.638 0.00 0.00 +0.080 A BRANCH 41 43 ATOM 43 C LIG 1 -2.418 2.400 -2.078 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -1.154 2.049 -2.428 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.897 3.134 -3.121 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.151 1.253 -2.073 0.00 0.00 -0.166 F ENDBRANCH 41 43 BRANCH 37 48 ATOM 47 C LIG 1 -4.145 6.688 1.895 0.00 0.00 +0.279 C ATOM 48 O LIG 1 -4.175 6.033 0.630 0.00 0.00 -0.480 OA ENDBRANCH 37 48 ENDBRANCH 33 40 ENDBRANCH 1 34 TORSDOF 8