REMARK Name = BDB023796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.927 0.055 1.869 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.566 -0.908 1.135 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.480 -0.289 0.320 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.296 -1.112 -0.541 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.043 -2.490 -0.399 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.729 -3.348 -1.358 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -4.714 -4.828 -1.020 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -3.304 -5.246 -0.651 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -2.877 -4.477 0.581 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -3.051 -2.973 0.459 0.00 0.00 +0.115 A ATOM 11 O LIG 1 -5.125 -0.640 -1.314 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -3.379 1.109 0.539 0.00 0.00 +0.017 A ATOM 13 N LIG 1 -2.301 -2.229 1.227 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -2.419 1.291 1.521 0.00 0.00 +0.097 A ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -4.083 2.205 -0.095 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.972 2.420 -1.472 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -3.179 1.637 -2.221 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.669 3.459 -2.079 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -4.554 3.645 -3.404 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -5.484 4.304 -1.325 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -5.577 4.121 0.061 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -4.887 3.061 0.670 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -6.383 5.006 0.938 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -6.850 4.615 1.998 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -6.553 6.301 0.523 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -5.860 6.728 -0.084 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -6.954 6.915 1.225 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -6.179 5.278 -1.994 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -6.936 5.560 -1.444 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 12 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.896 -0.199 2.858 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.692 -1.186 1.293 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.125 -1.746 1.036 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.493 -0.203 2.249 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.338 0.603 2.635 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 4.237 -1.103 0.038 0.00 0.00 +0.126 A ATOM 36 N LIG 1 4.165 -2.024 -0.945 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 2.988 -2.641 -1.181 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.979 -3.544 -2.177 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.825 -2.399 -0.475 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 0.374 -3.240 -0.880 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 1.873 -1.454 0.548 0.00 0.00 +0.060 A ATOM 42 C LIG 1 3.095 -0.814 0.795 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 6.024 0.385 -1.988 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.449 -0.546 -0.846 0.00 0.00 +0.086 C ATOM 45 N LIG 1 5.471 -0.505 0.273 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.619 0.615 1.218 0.00 0.00 +0.122 C ATOM 47 C LIG 1 7.088 0.798 1.667 0.00 0.00 +0.103 C ATOM 48 N LIG 1 8.085 0.889 0.588 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 8.081 2.191 -0.063 0.00 0.00 +0.105 C ATOM 50 C LIG 1 7.893 -0.241 -0.341 0.00 0.00 +0.106 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7