REMARK Name = BDB023848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.619 -0.212 1.740 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.245 -1.158 0.975 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.227 -0.526 0.232 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.055 -1.331 -0.648 0.00 0.00 +0.264 A ATOM 5 N LIG 1 3.679 -2.662 -0.625 0.00 0.00 -0.296 N ATOM 6 C LIG 1 4.340 -3.707 -1.359 0.00 0.00 +0.127 C ATOM 7 C LIG 1 3.345 -4.855 -1.313 0.00 0.00 +0.029 C ATOM 8 C LIG 1 2.604 -4.659 0.007 0.00 0.00 +0.076 C ATOM 9 C LIG 1 2.666 -3.171 0.188 0.00 0.00 +0.115 A ATOM 10 O LIG 1 4.980 -0.888 -1.321 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 3.188 0.858 0.553 0.00 0.00 +0.014 A ATOM 12 N LIG 1 1.914 -2.477 0.987 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 2.183 1.017 1.495 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 3.975 1.969 0.051 0.00 0.00 -0.012 A ATOM 15 C LIG 1 4.604 2.853 0.940 0.00 0.00 +0.025 A ATOM 16 C LIG 1 5.374 3.923 0.458 0.00 0.00 +0.081 A ATOM 17 C LIG 1 5.483 4.134 -0.921 0.00 0.00 +0.164 A ATOM 18 C LIG 1 4.863 3.246 -1.798 0.00 0.00 +0.166 A ATOM 19 F LIG 1 4.962 3.428 -3.123 0.00 0.00 -0.202 F ATOM 20 C LIG 1 4.117 2.170 -1.324 0.00 0.00 +0.050 A BRANCH 16 21 ATOM 21 C LIG 1 6.050 4.787 1.457 0.00 0.00 +0.245 C ATOM 22 O LIG 1 5.599 4.954 2.581 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 7.230 5.366 1.071 0.00 0.00 -0.325 N ATOM 24 H LIG 1 7.753 5.791 1.829 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 7.791 4.915 0.354 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 6.159 5.197 -1.463 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 6.299 5.868 -0.768 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 0.537 -0.475 2.672 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 -1.018 -1.366 1.017 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.201 -1.921 0.751 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.823 -0.410 2.003 0.00 0.00 +0.237 C ATOM 32 O LIG 1 -1.651 0.426 2.360 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 -4.527 -1.169 -0.302 0.00 0.00 +0.126 A ATOM 34 N LIG 1 -4.445 -1.992 -1.367 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 -3.262 -2.584 -1.634 0.00 0.00 +0.235 A ATOM 36 F LIG 1 -3.229 -3.390 -2.709 0.00 0.00 -0.182 F ATOM 37 C LIG 1 -2.112 -2.408 -0.884 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 -0.651 -3.205 -1.339 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 -2.180 -1.563 0.224 0.00 0.00 +0.060 A ATOM 40 C LIG 1 -3.409 -0.958 0.512 0.00 0.00 +0.068 A BRANCH 33 43 ATOM 41 C LIG 1 -5.330 1.763 -0.779 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -5.771 0.863 0.381 0.00 0.00 +0.086 C ATOM 43 N LIG 1 -5.757 -0.574 -0.004 0.00 0.00 -0.310 N ATOM 44 C LIG 1 -6.877 -1.004 -0.869 0.00 0.00 +0.122 C ATOM 45 C LIG 1 -8.234 -0.529 -0.304 0.00 0.00 +0.100 C ATOM 46 N LIG 1 -8.295 0.921 -0.033 0.00 0.00 -0.313 NA ATOM 47 H LIG 1 -8.145 1.417 -0.912 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 -7.191 1.261 0.888 0.00 0.00 +0.103 C ENDBRANCH 33 43 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7