REMARK Name = BDB054062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.428 -0.691 -1.706 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -1.180 -1.673 -1.047 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -2.075 -1.032 -0.181 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.858 -1.770 0.689 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -2.787 -3.166 0.616 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.924 -3.799 -0.295 0.00 0.00 +0.002 A ATOM 7 N LIG 1 -1.892 0.354 -0.333 0.00 0.00 -0.241 N ATOM 8 C LIG 1 -1.098 -3.049 -1.135 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -0.829 0.586 -1.243 0.00 0.00 +0.336 A ATOM 10 O LIG 1 -0.352 1.648 -1.615 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.552 1.350 0.364 0.00 0.00 +0.192 A ATOM 12 C LIG 1 -3.941 1.407 0.717 0.00 0.00 +0.066 A ATOM 13 C LIG 1 -4.060 2.591 1.426 0.00 0.00 +0.171 A ATOM 14 C LIG 1 -5.239 3.072 1.989 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -6.377 2.292 1.780 0.00 0.00 +0.045 A ATOM 16 C LIG 1 -6.325 1.110 1.038 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 -7.883 2.810 2.436 0.00 0.00 -0.083 Cl ATOM 18 O LIG 1 -2.856 3.212 1.467 0.00 0.00 -0.353 OA ATOM 19 C LIG 1 -5.115 0.659 0.488 0.00 0.00 +0.017 A ATOM 20 N LIG 1 -1.930 2.468 0.771 0.00 0.00 -0.059 NA ENDBRANCH 7 11 BRANCH 1 21 ATOM 21 C LIG 1 0.696 -0.917 -2.581 0.00 0.00 +0.162 C BRANCH 21 24 ATOM 22 C LIG 1 3.787 -0.285 -0.402 0.00 0.00 +0.005 A ATOM 23 C LIG 1 2.619 -0.090 -1.160 0.00 0.00 +0.013 A ATOM 24 C LIG 1 1.981 -1.156 -1.819 0.00 0.00 -0.027 A ATOM 25 C LIG 1 2.538 -2.436 -1.732 0.00 0.00 +0.005 A ATOM 26 C LIG 1 3.697 -2.649 -0.988 0.00 0.00 +0.001 A ATOM 27 C LIG 1 4.311 -1.587 -0.324 0.00 0.00 +0.008 A BRANCH 22 29 ATOM 28 C LIG 1 5.920 1.064 -0.054 0.00 0.00 +0.071 C ATOM 29 C LIG 1 4.457 0.866 0.342 0.00 0.00 +0.214 C ATOM 30 C LIG 1 4.325 0.732 1.866 0.00 0.00 +0.290 C ATOM 31 O LIG 1 4.840 -0.144 2.547 0.00 0.00 -0.269 OA ATOM 32 N LIG 1 3.566 1.763 2.361 0.00 0.00 -0.107 NA ATOM 33 C LIG 1 3.315 2.465 1.326 0.00 0.00 +0.381 C ATOM 34 O LIG 1 3.778 2.112 0.115 0.00 0.00 -0.431 OA BRANCH 33 35 ATOM 35 O LIG 1 2.604 3.589 1.333 0.00 0.00 -0.467 OA ATOM 36 H LIG 1 2.269 3.735 2.232 0.00 0.00 +0.297 HD ENDBRANCH 33 35 ENDBRANCH 22 29 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 5