REMARK Name = BDB027102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.590 0.029 0.520 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.416 1.007 1.257 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.693 -0.945 0.935 0.00 0.00 +0.039 A ATOM 4 C LIG 1 4.041 -1.810 0.042 0.00 0.00 +0.039 A ATOM 5 C LIG 1 2.662 -1.646 -0.144 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.917 -0.672 0.522 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.551 -0.795 0.089 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.525 -1.840 -0.820 0.00 0.00 +0.095 A ATOM 9 C LIG 1 2.591 0.175 1.428 0.00 0.00 +0.011 A ATOM 10 N LIG 1 1.794 -2.342 -0.948 0.00 0.00 -0.360 N ATOM 11 H LIG 1 2.062 -3.111 -1.548 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 3.971 0.029 1.630 0.00 0.00 +0.014 A BRANCH 3 15 ATOM 13 N LIG 1 6.865 -0.017 1.558 0.00 0.00 -0.309 N ATOM 14 H LIG 1 6.443 0.894 1.436 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 6.162 -1.123 1.127 0.00 0.00 +0.244 C ATOM 16 O LIG 1 6.695 -2.197 0.869 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 8.317 -0.034 1.611 0.00 0.00 +0.132 C BRANCH 17 18 ATOM 18 C LIG 1 8.939 0.212 0.235 0.00 0.00 +0.178 C BRANCH 18 20 ATOM 19 C LIG 1 9.130 1.815 -1.484 0.00 0.00 +0.194 C ATOM 20 O LIG 1 8.613 1.543 -0.187 0.00 0.00 -0.381 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 C LIG 1 -2.014 -0.325 -0.003 0.00 0.00 +0.156 C BRANCH 21 22 ATOM 22 C LIG 1 -2.265 0.320 -1.361 0.00 0.00 -0.023 A ATOM 23 C LIG 1 -2.725 -0.463 -2.433 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -2.970 0.114 -3.681 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.763 1.478 -3.872 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.316 2.268 -2.817 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.071 1.696 -1.567 0.00 0.00 +0.005 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 N LIG 1 -3.011 0.076 1.023 0.00 0.00 -0.303 NA ATOM 29 H LIG 1 -2.896 1.074 1.209 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.391 -0.242 0.664 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -5.322 0.032 1.854 0.00 0.00 +0.051 C BRANCH 31 32 ATOM 32 C LIG 1 -6.772 -0.234 1.510 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -7.349 -1.515 1.575 0.00 0.00 +0.046 A ATOM 34 CL LIG 1 -6.444 -2.900 2.072 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -8.689 -1.712 1.232 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -9.462 -0.632 0.816 0.00 0.00 +0.042 A ATOM 37 CL LIG 1 -11.111 -0.874 0.390 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -8.909 0.643 0.737 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -7.570 0.840 1.081 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 11