REMARK Name = BDB031431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.679 -0.828 0.247 0.00 0.00 +0.121 C ATOM 2 N LIG 1 -0.909 0.395 1.080 0.00 0.00 -0.275 N ATOM 3 C LIG 1 0.227 1.164 1.232 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.385 2.137 1.944 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.224 0.632 0.309 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.463 1.173 -0.002 0.00 0.00 +0.020 A ATOM 7 C LIG 1 3.230 0.574 -1.019 0.00 0.00 -0.011 A ATOM 8 C LIG 1 2.687 -0.552 -1.677 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.426 -1.062 -1.340 0.00 0.00 +0.130 A ATOM 10 F LIG 1 0.954 -2.108 -2.030 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.690 -0.484 -0.326 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -0.595 -2.107 1.138 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -0.917 -2.097 2.511 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.832 -3.249 3.304 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.407 -4.446 2.747 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.304 -5.860 3.717 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.053 -4.494 1.407 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.139 -3.338 0.621 0.00 0.00 +0.007 A ENDBRANCH 1 12 BRANCH 1 21 ATOM 19 C LIG 1 -4.362 -0.994 -1.166 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -3.072 -1.583 -0.705 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -1.735 -0.872 -0.891 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -2.090 -2.098 -1.719 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 O LIG 1 -1.785 0.346 -1.685 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -2.282 1.037 -1.198 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 7 25 ATOM 25 C LIG 1 4.597 1.164 -1.377 0.00 0.00 +0.111 C ATOM 26 C LIG 1 5.173 0.685 -2.717 0.00 0.00 +0.049 C BRANCH 25 27 ATOM 27 O LIG 1 4.433 2.587 -1.511 0.00 0.00 -0.382 OA ATOM 28 H LIG 1 3.623 2.731 -2.030 0.00 0.00 +0.211 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 5.621 0.913 -0.244 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 O LIG 1 5.963 -0.467 -0.119 0.00 0.00 -0.392 OA ATOM 31 H LIG 1 6.542 -0.540 0.660 0.00 0.00 +0.210 HD ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 7 25 BRANCH 2 32 ATOM 32 C LIG 1 -2.183 0.795 1.665 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -2.717 2.101 1.099 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -3.240 2.081 -0.157 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -3.694 3.260 -0.659 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -3.645 4.463 0.024 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -4.237 5.908 -0.686 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.103 4.470 1.301 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -2.631 3.276 1.846 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9