REMARK Name = BDB006239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.741 -1.401 0.297 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.041 -0.648 -0.668 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.270 -0.690 -0.233 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.649 -0.235 -0.550 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.473 -1.036 0.419 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.655 -1.878 1.234 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.979 -2.660 2.112 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.304 -1.629 0.783 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.881 -2.158 1.052 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.870 -0.983 0.477 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.601 -1.614 1.417 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.987 -1.546 1.475 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.666 -2.265 2.545 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.745 -0.808 0.564 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.969 -0.722 0.601 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.947 -0.114 -0.493 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.786 0.802 -1.687 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.610 -0.214 -0.514 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.658 1.269 -0.297 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -1.754 2.204 -1.359 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -1.883 1.791 -2.802 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -1.774 3.582 -1.069 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -1.683 4.039 0.243 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -1.699 5.728 0.564 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -1.582 3.137 1.292 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.572 1.767 1.025 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 5.736 -1.884 1.069 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.315 -0.630 0.838 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 3.995 -0.476 0.606 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.115 -1.532 0.551 0.00 0.00 +0.145 A ATOM 31 C LIG 1 3.642 -2.764 0.867 0.00 0.00 +0.149 A ATOM 32 N LIG 1 4.953 -2.969 1.108 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 7.866 -0.954 1.304 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.071 -2.131 1.302 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.491 0.804 0.548 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 4.457 1.821 0.803 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.560 -0.090 -1.971 0.00 0.00 +0.032 C ATOM 38 C LIG 1 2.658 -0.921 -2.632 0.00 0.00 +0.014 C ATOM 39 C LIG 1 1.915 1.392 -1.928 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6