REMARK Name = BDB007336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.441 0.497 0.399 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.917 -0.985 0.482 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.431 -1.063 0.379 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.946 -1.641 1.534 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.299 -1.841 1.734 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.161 -1.435 0.718 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.664 -0.846 -0.451 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.868 -1.643 0.900 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.915 -1.958 2.398 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.013 -2.404 3.291 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.287 -0.652 -0.627 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.672 -1.627 1.868 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.603 -1.818 2.419 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.083 -1.748 -0.593 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.463 -0.608 -1.415 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.201 0.432 -0.386 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.009 1.321 -0.854 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.790 -2.871 -1.337 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.960 -4.105 -0.675 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.479 -4.245 0.573 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.614 -5.178 -1.276 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -2.801 -6.671 -0.429 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -3.115 -5.041 -2.566 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.950 -3.830 -3.247 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.288 -2.753 -2.643 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.870 -0.950 -2.095 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.874 -1.356 -1.198 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.724 -1.031 -0.247 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.035 -0.780 -3.304 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.246 -1.516 -1.638 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 4.079 -0.254 -1.415 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 4.482 -0.093 0.056 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 N LIG 1 5.223 1.118 0.412 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 4.427 2.345 0.420 0.00 0.00 +0.084 C ATOM 35 C LIG 1 5.468 3.472 0.393 0.00 0.00 +0.017 C ATOM 36 C LIG 1 6.803 2.788 0.111 0.00 0.00 +0.017 C ATOM 37 C LIG 1 6.413 1.404 -0.387 0.00 0.00 +0.084 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.263 1.230 1.747 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 0.119 3.314 1.088 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -1.171 2.792 1.742 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.388 3.421 1.036 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.174 3.260 3.218 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 8