REMARK Name = BDB005723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.730 0.288 0.253 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.625 -0.708 -0.092 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.448 -0.808 1.029 0.00 0.00 +0.095 A ATOM 4 C LIG 1 3.455 -1.771 1.091 0.00 0.00 +0.061 A ATOM 5 C LIG 1 3.570 -2.596 -0.013 0.00 0.00 +0.112 A ATOM 6 N LIG 1 2.790 -2.490 -1.115 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 2.129 0.130 1.972 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 1.819 -1.543 -1.196 0.00 0.00 +0.099 A ATOM 9 C LIG 1 1.122 0.802 1.473 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.589 -3.674 -0.069 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.353 -3.980 0.993 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.367 -3.605 1.923 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.149 -4.993 0.618 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.973 -5.545 1.330 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.881 -5.302 -0.688 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.842 -4.411 -1.102 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.096 -1.481 -2.455 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.247 -0.409 -3.345 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.531 -0.393 -4.538 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.681 0.928 -5.623 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.311 -1.456 -4.821 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.473 -2.520 -4.001 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.250 -2.516 -2.853 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.493 1.871 2.018 0.00 0.00 -0.292 N ATOM 25 C LIG 1 1.205 3.176 1.853 0.00 0.00 +0.132 C ATOM 26 C LIG 1 1.071 3.878 3.220 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -0.105 3.180 3.877 0.00 0.00 +0.021 C ATOM 28 C LIG 1 0.090 1.743 3.424 0.00 0.00 +0.109 C BRANCH 25 29 ATOM 29 C LIG 1 0.652 4.039 0.733 0.00 0.00 +0.099 A ATOM 30 S LIG 1 1.529 4.181 -0.748 0.00 0.00 -0.079 S ATOM 31 C LIG 1 0.294 5.188 -1.373 0.00 0.00 +0.066 A ATOM 32 C LIG 1 -0.697 5.349 -0.430 0.00 0.00 +0.119 A ATOM 33 N LIG 1 -0.495 4.692 0.766 0.00 0.00 -0.250 NA ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 34 ATOM 34 C LIG 1 -0.460 0.698 -0.474 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 -5.659 -1.944 0.067 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -4.498 -0.952 0.023 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -3.885 -0.898 -1.381 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.692 0.053 -1.436 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -1.620 -0.312 -0.398 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -2.236 -0.370 1.010 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.435 -1.316 1.066 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 6