REMARK Name = BDB026090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.123 -0.390 -0.127 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.336 -1.771 -0.350 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.761 -2.636 -0.235 0.00 0.00 +0.064 A ATOM 4 C LIG 1 2.029 -2.158 0.080 0.00 0.00 +0.133 A ATOM 5 F LIG 1 3.027 -3.049 0.181 0.00 0.00 -0.205 F ATOM 6 C LIG 1 2.271 -0.798 0.298 0.00 0.00 +0.022 A ATOM 7 C LIG 1 1.169 0.072 0.186 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.551 -2.366 -0.704 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.107 -2.032 -2.021 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.206 -3.062 -2.420 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -3.760 -2.638 -3.789 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.276 -3.181 -1.375 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.285 -4.176 -1.764 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.645 -3.541 -0.062 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.666 -3.621 1.083 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -2.548 -2.518 0.362 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 3.610 -0.292 0.633 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.773 -0.739 0.038 0.00 0.00 +0.124 A ATOM 19 N LIG 1 6.014 -0.283 0.326 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 6.132 0.672 1.262 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.065 1.171 1.905 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.845 0.685 1.580 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.404 1.137 1.600 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.407 2.485 2.187 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.833 2.874 2.604 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.756 2.762 1.509 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.787 1.406 1.036 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.407 0.945 0.542 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 30 ATOM 29 C LIG 1 -1.219 1.866 -0.176 0.00 0.00 +0.250 C ATOM 30 N LIG 1 -1.231 0.489 -0.200 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.118 0.022 -0.335 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.257 2.618 -0.153 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 -4.984 3.670 -0.599 0.00 0.00 +0.215 A ATOM 34 N LIG 1 -4.087 3.761 -1.602 0.00 0.00 -0.221 NA ATOM 35 C LIG 1 -2.884 3.175 -1.401 0.00 0.00 +0.128 A ATOM 36 C LIG 1 -2.555 2.478 -0.247 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -3.483 2.413 0.797 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -4.732 3.019 0.599 0.00 0.00 +0.080 A BRANCH 37 39 ATOM 39 C LIG 1 -3.166 1.725 2.091 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.173 0.371 1.958 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.950 2.054 2.597 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.064 2.000 3.077 0.00 0.00 -0.166 F ENDBRANCH 37 39 BRANCH 33 44 ATOM 43 C LIG 1 -6.408 4.924 -1.969 0.00 0.00 +0.279 C ATOM 44 O LIG 1 -6.232 4.242 -0.731 0.00 0.00 -0.480 OA ENDBRANCH 33 44 ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 7