REMARK Name = BDB005508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.863 -1.347 -0.261 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.120 -0.291 -0.799 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.182 -0.644 -0.622 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.536 -0.110 -0.876 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.343 -1.219 -0.282 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.547 -2.311 0.168 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.903 -3.416 0.544 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.189 -1.871 -0.041 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.067 -2.334 0.146 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.728 -1.211 -0.205 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.402 -1.775 1.040 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.757 -2.000 2.062 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.794 -1.915 0.972 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.487 -2.490 2.113 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.538 -1.362 -0.055 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.948 -0.728 -1.074 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.873 -0.014 -2.338 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.511 -0.667 -1.154 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.789 1.240 -0.216 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.087 2.402 -0.967 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -2.215 2.392 -2.467 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.308 3.619 -0.293 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -2.227 3.693 1.097 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.495 5.195 1.890 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -1.932 2.560 1.842 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.717 1.345 1.191 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 6.010 -1.630 -0.054 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.416 -0.841 0.854 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.070 -0.773 0.785 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.312 -1.420 -0.174 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.035 -2.225 -1.028 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.380 -2.330 -1.007 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.009 -1.103 1.030 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.382 -1.750 -0.068 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.399 0.011 1.707 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.224 0.471 2.772 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.570 0.921 -1.473 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.554 0.669 -2.616 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.078 1.992 -0.512 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6