REMARK Name = BDB022561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.563 0.443 0.403 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.842 0.472 0.215 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.523 1.687 0.096 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -0.837 2.911 0.168 0.00 0.00 -0.010 A ATOM 5 C LIG 1 0.551 2.876 0.360 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.239 1.662 0.478 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 4.526 -1.303 2.336 0.00 0.00 +0.026 C ATOM 8 C LIG 1 3.661 -0.782 1.175 0.00 0.00 +0.071 C ATOM 9 N LIG 1 4.058 -1.384 -0.135 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 5.434 -1.017 -0.493 0.00 0.00 +0.105 C ATOM 11 C LIG 1 3.090 -0.963 -1.194 0.00 0.00 +0.071 C ATOM 12 C LIG 1 3.401 -1.594 -2.561 0.00 0.00 +0.026 C ATOM 13 C LIG 1 1.630 -1.347 -0.829 0.00 0.00 +0.123 C ATOM 14 N LIG 1 1.204 -0.806 0.478 0.00 0.00 -0.326 N ATOM 15 C LIG 1 2.173 -1.047 1.560 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 -1.556 4.191 0.044 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -2.654 4.500 0.866 0.00 0.00 +0.151 A ATOM 18 F LIG 1 -3.043 3.621 1.804 0.00 0.00 -0.203 F ATOM 19 C LIG 1 -3.346 5.710 0.749 0.00 0.00 +0.088 A ATOM 20 C LIG 1 -2.945 6.648 -0.207 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.857 6.369 -1.031 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -1.177 5.157 -0.900 0.00 0.00 +0.134 A ATOM 23 F LIG 1 -0.138 4.931 -1.718 0.00 0.00 -0.205 F BRANCH 19 24 ATOM 24 C LIG 1 -4.454 5.991 1.609 0.00 0.00 +0.102 C ATOM 25 N LIG 1 -5.354 6.258 2.293 0.00 0.00 -0.191 NA ENDBRANCH 19 24 ENDBRANCH 4 16 BRANCH 2 26 ATOM 26 N LIG 1 -1.482 -0.788 0.196 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -0.823 -1.547 0.361 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -2.816 -1.063 0.040 0.00 0.00 +0.250 C ATOM 29 O LIG 1 -3.733 -0.278 -0.157 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.109 -2.518 0.170 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -2.850 -3.491 -0.884 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -3.163 -4.785 -0.673 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -3.761 -5.220 0.615 0.00 0.00 +0.249 A ATOM 34 O LIG 1 -4.036 -6.394 0.820 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 -3.975 -4.227 1.537 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -4.399 -4.519 2.411 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -3.667 -2.905 1.327 0.00 0.00 +0.099 A BRANCH 31 38 ATOM 38 C LIG 1 -2.267 -3.014 -2.177 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -2.973 -2.000 -2.730 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.212 -4.001 -3.111 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.991 -2.579 -2.014 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 6