REMARK Name = BDB011415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.936 -0.823 0.315 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.044 0.033 -0.357 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.212 -0.294 0.055 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -1.615 0.139 -0.193 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.352 -0.917 0.598 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.455 -1.777 1.275 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.635 -2.732 2.011 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.139 -1.360 0.897 0.00 0.00 +0.075 A ATOM 9 C LIG 1 1.198 -1.718 1.112 0.00 0.00 +0.097 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.746 -1.035 0.602 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.537 -0.367 -0.262 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.919 -0.481 -0.271 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.673 0.283 -1.255 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.611 -1.314 0.614 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.832 -1.445 0.610 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.747 -2.048 1.588 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.510 -3.067 2.748 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.414 -1.901 1.563 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.912 1.543 0.312 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.388 2.526 -0.575 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.673 3.818 -0.126 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.487 4.143 1.215 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.836 5.735 1.764 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.021 3.187 2.112 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.735 1.894 1.664 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 6.078 -0.599 -0.173 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.392 -1.225 -1.137 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.061 -1.311 -0.950 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.392 -0.764 0.135 0.00 0.00 +0.079 A ATOM 30 C LIG 1 4.211 -0.146 1.057 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.548 -0.032 0.923 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.153 -0.031 0.727 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.436 -0.522 -0.397 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.290 -1.926 -1.925 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.067 -2.639 -2.883 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.440 1.067 -1.319 0.00 0.00 +0.081 C ATOM 37 C LIG 1 1.504 2.450 -0.676 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.608 1.061 -2.601 0.00 0.00 +0.030 C ENDBRANCH 2 36 BRANCH 9 39 ATOM 39 C LIG 1 1.749 -2.784 1.952 0.00 0.00 +0.340 C ATOM 40 O LIG 1 2.950 -2.960 2.106 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 0.849 -3.579 2.584 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -0.100 -3.384 2.418 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 9 39 TORSDOF 8