REMARK Name = BDB005398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.610 0.196 0.497 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.570 -0.616 0.036 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.567 -0.042 0.511 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.026 -0.237 0.451 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.463 0.895 1.337 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.362 1.678 1.801 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.349 2.665 2.518 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.197 1.031 1.249 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.146 1.185 1.260 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.829 1.098 1.709 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.817 0.153 1.384 0.00 0.00 +0.046 A ATOM 12 C LIG 1 6.157 0.351 1.741 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 7.325 -0.842 1.316 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.531 1.495 2.432 0.00 0.00 +0.142 A ATOM 15 F LIG 1 7.808 1.702 2.784 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.578 2.442 2.771 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.239 2.243 2.411 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 2.559 -0.148 -0.970 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.532 1.056 -1.697 0.00 0.00 +0.007 A ATOM 20 C LIG 1 3.009 1.109 -3.010 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.513 -0.041 -3.610 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 4.096 0.022 -5.227 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 3.545 -1.245 -2.910 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.069 -1.299 -1.598 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -3.619 0.527 -0.956 0.00 0.00 +0.131 A ATOM 26 C LIG 1 -3.030 0.016 0.209 0.00 0.00 +0.060 A ATOM 27 C LIG 1 -3.842 -0.628 1.152 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.211 -0.803 0.909 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.775 -0.336 -0.284 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -4.977 0.330 -1.217 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 -6.018 -1.526 1.925 0.00 0.00 +0.242 C ATOM 32 O LIG 1 -5.509 -2.332 2.692 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 -7.351 -1.230 1.991 0.00 0.00 -0.325 N ATOM 34 H LIG 1 -7.725 -0.379 1.596 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -7.847 -1.626 2.780 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 -2.853 2.573 -1.660 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -2.867 1.165 -1.909 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 -0.622 -1.833 -0.766 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -0.905 -1.561 -2.241 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -1.540 -2.917 -0.201 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6