REMARK Name = BDB027324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.849 -0.249 -1.178 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.326 -1.084 -2.109 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.022 -1.196 -2.146 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.919 -0.509 -1.310 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.360 0.368 -0.361 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.041 0.498 -0.316 0.00 0.00 +0.035 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 8.552 0.123 -0.526 0.00 0.00 +0.173 C ATOM 8 N LIG 1 7.432 0.240 -1.431 0.00 0.00 -0.267 N ATOM 9 C LIG 1 6.104 0.082 -1.123 0.00 0.00 +0.071 A ATOM 10 C LIG 1 5.425 0.226 -2.334 0.00 0.00 +0.021 A ATOM 11 C LIG 1 4.022 0.095 -2.361 0.00 0.00 +0.024 A ATOM 12 C LIG 1 3.313 -0.143 -1.164 0.00 0.00 +0.036 A ATOM 13 C LIG 1 4.044 -0.265 0.027 0.00 0.00 +0.135 A ATOM 14 F LIG 1 3.402 -0.484 1.184 0.00 0.00 -0.205 F ATOM 15 C LIG 1 6.435 0.504 -3.278 0.00 0.00 +0.143 A ATOM 16 C LIG 1 5.439 -0.166 0.083 0.00 0.00 +0.067 A ATOM 17 N LIG 1 7.655 0.540 -2.731 0.00 0.00 -0.179 NA ENDBRANCH 1 12 BRANCH 4 18 ATOM 18 N LIG 1 -2.319 -0.671 -1.382 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.758 -1.866 -0.621 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -4.311 -2.072 -0.722 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -4.995 -0.815 -1.322 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -4.386 -0.369 -2.657 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.874 -0.592 -2.741 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -4.625 -3.222 -1.643 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -4.159 -4.066 -1.302 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -4.221 -3.050 -2.563 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -4.928 -2.457 0.667 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -5.001 -1.317 1.692 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -5.152 -1.836 2.942 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -3.845 -0.620 1.718 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -6.265 -2.961 0.433 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -6.221 -3.368 -0.468 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 4 18 BRANCH 5 33 ATOM 33 C LIG 1 -1.239 1.260 0.491 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -0.770 1.398 1.860 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -0.094 2.472 2.377 0.00 0.00 +0.166 A ATOM 36 C LIG 1 0.065 2.175 3.722 0.00 0.00 +0.147 A ATOM 37 C LIG 1 0.739 3.133 4.502 0.00 0.00 +0.147 A ATOM 38 N LIG 1 1.168 4.268 3.905 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 0.954 4.415 2.578 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -0.501 0.951 4.027 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 0.330 3.572 1.730 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -0.985 0.510 2.882 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 0.974 2.979 5.864 0.00 0.00 -0.341 N ATOM 44 H LIG 1 0.344 2.313 6.300 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 1.113 3.868 6.325 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9