REMARK Name = BDB025849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.511 -0.662 -0.184 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.625 0.744 -0.232 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.885 1.349 -0.255 0.00 0.00 +0.032 A ATOM 4 C LIG 1 3.073 0.586 -0.210 0.00 0.00 -0.007 A ATOM 5 C LIG 1 2.932 -0.806 -0.187 0.00 0.00 +0.129 A ATOM 6 F LIG 1 3.998 -1.615 -0.201 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.680 -1.424 -0.168 0.00 0.00 +0.063 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -1.476 -4.435 1.877 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -1.323 -3.588 0.607 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -2.391 -3.763 -0.410 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -3.687 -4.212 0.074 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.450 -2.649 -1.397 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.610 -1.653 -1.204 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.107 -1.866 -1.483 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -0.786 -1.237 -0.176 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -1.057 -2.107 0.999 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 4.407 1.333 -0.250 0.00 0.00 +0.024 C ATOM 18 C LIG 1 5.703 0.505 -0.353 0.00 0.00 +0.023 C ATOM 19 C LIG 1 6.161 -0.076 0.987 0.00 0.00 +0.081 C ATOM 20 N LIG 1 6.278 0.958 2.015 0.00 0.00 -0.316 NA ATOM 21 H LIG 1 6.562 0.525 2.893 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 5.005 1.650 2.208 0.00 0.00 +0.081 C ATOM 23 C LIG 1 4.561 2.333 0.918 0.00 0.00 +0.023 C ENDBRANCH 4 17 BRANCH 2 24 ATOM 24 N LIG 1 -0.595 1.450 -0.251 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -1.394 0.817 -0.239 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 -0.795 2.805 -0.236 0.00 0.00 +0.250 C ATOM 27 O LIG 1 0.047 3.691 -0.179 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.242 3.159 -0.242 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -3.101 3.028 -1.413 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -4.401 3.374 -1.316 0.00 0.00 +0.083 A ATOM 31 C LIG 1 -4.956 3.881 -0.037 0.00 0.00 +0.249 A ATOM 32 O LIG 1 -6.138 4.181 0.066 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 -4.063 3.986 1.000 0.00 0.00 -0.328 N ATOM 34 H LIG 1 -4.437 4.351 1.870 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -2.737 3.641 0.908 0.00 0.00 +0.099 A BRANCH 29 36 ATOM 36 C LIG 1 -2.502 2.545 -2.697 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -1.402 3.246 -3.059 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.143 1.239 -2.615 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.374 2.631 -3.736 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 2 24 TORSDOF 5