REMARK Name = BDB001426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.181 0.276 0.551 0.00 0.00 -0.277 N ATOM 2 C LIG 1 1.246 1.275 -0.514 0.00 0.00 +0.193 C ATOM 3 C LIG 1 -0.214 1.522 -0.919 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.761 2.581 -0.585 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.890 0.540 -1.652 0.00 0.00 -0.269 N ATOM 6 C LIG 1 -0.353 -0.761 -1.934 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.472 -1.480 -1.046 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.958 -2.758 -1.391 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.641 -3.326 -2.619 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -0.175 -2.639 -3.506 0.00 0.00 +0.016 A ATOM 11 I LIG 1 1.381 -5.197 -3.121 0.00 0.00 -0.044 I ATOM 12 C LIG 1 -0.670 -1.376 -3.162 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.813 -1.038 0.328 0.00 0.00 +0.250 C ATOM 14 O LIG 1 0.794 -1.879 1.226 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 2.244 1.021 -1.640 0.00 0.00 -0.018 A ATOM 16 C LIG 1 2.078 1.634 -2.896 0.00 0.00 +0.007 A ATOM 17 C LIG 1 3.002 1.426 -3.925 0.00 0.00 +0.020 A ATOM 18 C LIG 1 4.116 0.623 -3.705 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 5.249 0.365 -4.972 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 4.322 0.036 -2.461 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.399 0.244 -1.432 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 22 ATOM 22 C LIG 1 1.430 0.724 1.924 0.00 0.00 +0.146 C BRANCH 22 24 ATOM 23 C LIG 1 3.579 -0.404 2.741 0.00 0.00 +0.031 A ATOM 24 C LIG 1 2.904 0.741 2.269 0.00 0.00 -0.009 A ATOM 25 C LIG 1 3.626 1.937 2.083 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.984 2.011 2.390 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.628 0.895 2.908 0.00 0.00 +0.043 A ATOM 28 CL LIG 1 7.296 0.988 3.322 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 4.930 -0.295 3.103 0.00 0.00 +0.043 A BRANCH 23 30 ATOM 30 N LIG 1 2.896 -1.584 3.071 0.00 0.00 -0.358 N ATOM 31 H LIG 1 3.479 -2.413 3.115 0.00 0.00 +0.142 HD ATOM 32 H LIG 1 2.060 -1.766 2.503 0.00 0.00 +0.142 HD ENDBRANCH 23 30 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -2.264 0.851 -2.082 0.00 0.00 +0.115 C BRANCH 33 34 ATOM 34 C LIG 1 -3.336 0.052 -1.331 0.00 0.00 +0.035 C BRANCH 34 35 ATOM 35 C LIG 1 -3.337 0.348 0.175 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 N LIG 1 -4.383 -0.417 0.868 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -4.060 -0.552 2.307 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -5.302 -0.911 3.135 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -6.303 0.117 3.109 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -6.253 0.918 1.922 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -5.739 0.150 0.693 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8