REMARK Name = BDB031464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.749 -0.652 -0.664 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.412 0.192 0.486 0.00 0.00 +0.195 C ATOM 3 C LIG 1 1.084 0.289 0.383 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.541 -0.486 -0.673 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.883 -0.597 -0.996 0.00 0.00 +0.020 A ATOM 6 C LIG 1 3.828 0.104 -0.217 0.00 0.00 -0.013 A ATOM 7 C LIG 1 3.355 0.898 0.854 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.991 0.982 1.150 0.00 0.00 +0.132 A ATOM 9 F LIG 1 1.581 1.744 2.170 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.379 -1.103 -1.322 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.460 -1.860 -2.270 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.832 -0.465 1.815 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.368 -1.750 2.172 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.764 -2.356 3.367 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.627 -1.687 4.228 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.126 -2.439 5.693 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.091 -0.415 3.909 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.696 0.191 2.712 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 5.311 0.010 -0.576 0.00 0.00 +0.085 C ATOM 20 C LIG 1 6.274 0.400 0.553 0.00 0.00 +0.046 C ATOM 21 C LIG 1 5.609 0.856 -1.818 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 5.611 -1.353 -0.903 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.296 -1.903 -0.166 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 25 ATOM 24 C LIG 1 -2.469 -0.919 -2.466 0.00 0.00 +0.035 C ATOM 25 C LIG 1 -2.138 -1.020 -0.973 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 C LIG 1 -2.554 -2.366 -0.394 0.00 0.00 +0.062 A ATOM 27 N LIG 1 -3.516 -2.335 0.568 0.00 0.00 -0.257 NA ATOM 28 C LIG 1 -3.873 -3.511 1.139 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -3.327 -4.734 0.789 0.00 0.00 +0.059 A ATOM 30 CL LIG 1 -3.827 -6.180 1.563 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -2.363 -4.760 -0.208 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -1.970 -3.563 -0.809 0.00 0.00 +0.026 A ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 O LIG 1 -1.072 1.451 0.337 0.00 0.00 -0.346 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.683 2.273 -0.763 0.00 0.00 +0.179 C BRANCH 34 35 ATOM 35 C LIG 1 -1.645 3.437 -0.937 0.00 0.00 +0.070 C ATOM 36 C LIG 1 -2.078 4.184 0.320 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -3.074 3.332 -0.407 0.00 0.00 +0.019 C BRANCH 35 38 ATOM 38 C LIG 1 -1.384 4.270 -2.151 0.00 0.00 +0.219 C ATOM 39 O LIG 1 -0.449 5.055 -2.196 0.00 0.00 -0.275 OA ATOM 40 N LIG 1 -2.225 4.063 -3.201 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -2.095 4.628 -4.029 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 -3.015 3.437 -3.153 0.00 0.00 +0.145 HD ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9