REMARK Name = BDB005403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.678 0.705 0.279 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.814 -0.209 -0.334 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.434 0.305 -0.158 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.837 -0.013 -0.483 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.509 1.142 0.178 0.00 0.00 -0.247 N ATOM 6 C LIG 1 -1.589 2.063 0.757 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.808 3.163 1.238 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.296 1.460 0.542 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.000 1.714 0.824 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.881 1.340 0.189 0.00 0.00 +0.119 A ATOM 11 C LIG 1 -4.530 1.995 1.374 0.00 0.00 +0.278 A ATOM 12 O LIG 1 -3.994 1.954 2.481 0.00 0.00 -0.265 OA ATOM 13 N LIG 1 -5.793 2.516 1.157 0.00 0.00 -0.262 N ATOM 14 C LIG 1 -6.376 3.306 2.221 0.00 0.00 +0.157 C ATOM 15 C LIG 1 -6.658 1.995 0.202 0.00 0.00 +0.332 A ATOM 16 O LIG 1 -7.861 2.256 0.186 0.00 0.00 -0.246 OA ATOM 17 N LIG 1 -6.072 1.133 -0.727 0.00 0.00 -0.302 N ATOM 18 C LIG 1 -6.904 0.584 -1.790 0.00 0.00 +0.153 C ATOM 19 C LIG 1 -4.717 0.887 -0.753 0.00 0.00 +0.119 A ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 -2.297 -1.357 0.052 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -2.662 -2.379 -0.841 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -3.077 -3.625 -0.365 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.132 -3.862 1.006 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.642 -5.399 1.587 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.776 -2.863 1.907 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.359 -1.617 1.434 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 28 ATOM 27 C LIG 1 4.006 0.970 -0.612 0.00 0.00 +0.230 A ATOM 28 C LIG 1 3.123 0.587 0.374 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.730 0.143 1.523 0.00 0.00 +0.131 A ATOM 30 N LIG 1 5.066 0.009 1.669 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.851 0.370 0.639 0.00 0.00 +0.220 A ATOM 32 N LIG 1 5.347 0.847 -0.511 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 7.234 0.265 0.776 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.970 0.214 -0.475 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.677 -0.617 1.843 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.448 2.079 -2.629 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.475 1.458 -1.794 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 1.108 -1.493 -0.960 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.588 -2.537 0.048 0.00 0.00 +0.030 C ATOM 40 C LIG 1 2.030 -1.409 -2.174 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6