REMARK Name = BDB027021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.113 1.669 1.366 0.00 0.00 -0.290 OA ATOM 2 C LIG 1 0.278 1.152 0.619 0.00 0.00 +0.186 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.120 1.605 0.690 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.356 0.901 0.481 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.391 1.821 0.652 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -4.746 1.486 0.510 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -5.105 0.159 0.203 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.072 -0.778 0.044 0.00 0.00 +0.011 A ATOM 9 N LIG 1 -2.821 3.028 0.978 0.00 0.00 -0.360 N ATOM 10 H LIG 1 -3.340 3.876 1.168 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -2.718 -0.429 0.185 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -1.464 2.904 1.030 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 -6.527 -0.212 0.059 0.00 0.00 +0.093 A ATOM 14 N LIG 1 -7.353 0.752 -0.416 0.00 0.00 -0.149 NA ATOM 15 N LIG 1 -8.693 0.510 -0.583 0.00 0.00 -0.157 NA ATOM 16 C LIG 1 -9.190 -0.698 -0.267 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -8.396 -1.712 0.226 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -7.037 -1.462 0.394 0.00 0.00 +0.032 A ENDBRANCH 7 13 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 0.655 0.049 -0.406 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 0.865 -1.340 0.188 0.00 0.00 -0.023 A ATOM 21 C LIG 1 1.322 -1.541 1.499 0.00 0.00 +0.005 A ATOM 22 C LIG 1 1.510 -2.832 2.000 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.251 -3.940 1.197 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.810 -3.760 -0.111 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.622 -2.472 -0.613 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 1.762 0.455 -1.321 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 1.866 -0.279 -2.020 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 3.062 0.661 -0.668 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 4.144 0.918 -1.730 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 5.506 1.116 -1.108 0.00 0.00 -0.046 A ATOM 31 C LIG 1 6.378 0.031 -0.945 0.00 0.00 +0.005 A ATOM 32 C LIG 1 7.630 0.213 -0.353 0.00 0.00 +0.020 A ATOM 33 C LIG 1 8.013 1.481 0.081 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 9.556 1.704 0.810 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 7.154 2.567 -0.069 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.902 2.385 -0.660 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 2 19 TORSDOF 8