REMARK Name = BDB053181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.348 0.953 -0.226 0.00 0.00 -0.294 N ATOM 2 C LIG 1 0.291 -0.032 -0.989 0.00 0.00 +0.221 C ATOM 3 O LIG 1 0.272 -0.002 -2.222 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.960 -1.185 -0.226 0.00 0.00 +0.096 C ATOM 5 C LIG 1 2.064 -1.871 -1.072 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.128 -3.373 -0.755 0.00 0.00 +0.024 C ATOM 7 C LIG 1 0.791 -4.049 -1.063 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -0.380 -3.238 -0.740 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.149 -3.836 -0.438 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.117 -2.189 0.239 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 3.408 -1.177 -0.881 0.00 0.00 -0.043 A ATOM 12 C LIG 1 4.176 -1.344 0.281 0.00 0.00 +0.007 A ATOM 13 C LIG 1 5.408 -0.696 0.430 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.893 0.132 -0.581 0.00 0.00 +0.121 A ATOM 15 C LIG 1 5.123 0.322 -1.730 0.00 0.00 +0.046 A ATOM 16 C LIG 1 3.891 -0.321 -1.878 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 7.086 0.801 -0.572 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 7.927 0.607 0.565 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 9.260 1.304 0.310 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 10.079 1.194 1.484 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 11.366 0.831 1.168 0.00 0.00 +0.157 A ATOM 22 C LIG 1 11.778 -0.489 1.388 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 10.692 -1.677 2.019 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 13.089 -0.880 1.100 0.00 0.00 +0.027 A ATOM 25 C LIG 1 14.010 0.045 0.595 0.00 0.00 -0.047 A ATOM 26 C LIG 1 15.426 -0.364 0.312 0.00 0.00 +0.044 C ATOM 27 C LIG 1 13.608 1.376 0.416 0.00 0.00 +0.027 A ATOM 28 C LIG 1 12.296 1.768 0.705 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 11.886 3.433 0.493 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.243 1.062 1.212 0.00 0.00 +0.077 C ATOM 31 C LIG 1 1.050 1.488 1.866 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -0.139 2.392 1.921 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -1.272 1.863 -0.912 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -4.724 2.506 0.621 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -5.338 1.265 0.414 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -4.654 0.250 -0.251 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -3.346 0.435 -0.686 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -2.705 1.663 -0.470 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -3.407 2.695 0.175 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -5.247 -0.972 -0.410 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.032 -0.991 -1.607 0.00 0.00 +0.229 C BRANCH 41 42 ATOM 42 C LIG 1 -6.861 -2.278 -1.632 0.00 0.00 +0.042 C BRANCH 42 43 ATOM 43 C LIG 1 -7.867 -2.326 -0.473 0.00 0.00 +0.021 C BRANCH 43 44 ATOM 44 C LIG 1 -8.782 -3.575 -0.434 0.00 0.00 +0.062 C ATOM 45 C LIG 1 -9.648 -3.697 -1.698 0.00 0.00 +0.022 C ATOM 46 C LIG 1 -7.962 -4.866 -0.280 0.00 0.00 +0.022 C BRANCH 44 47 ATOM 47 C LIG 1 -9.688 -3.437 0.790 0.00 0.00 +0.310 C ATOM 48 O LIG 1 -9.571 -4.019 1.857 0.00 0.00 -0.250 OA BRANCH 47 49 ATOM 49 O LIG 1 -10.676 -2.535 0.630 0.00 0.00 -0.480 OA ATOM 50 H LIG 1 -11.147 -2.554 1.489 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 51 ATOM 51 C LIG 1 -5.467 3.619 1.317 0.00 0.00 +0.037 C BRANCH 51 52 ATOM 52 C LIG 1 -6.622 4.203 0.499 0.00 0.00 +0.033 C BRANCH 52 53 ATOM 53 C LIG 1 -6.158 4.897 -0.780 0.00 0.00 +0.160 C BRANCH 53 55 ATOM 54 C LIG 1 -7.689 6.705 -1.019 0.00 0.00 +0.193 C ATOM 55 O LIG 1 -7.264 5.439 -1.504 0.00 0.00 -0.383 OA ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 34 51 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 21