REMARK Name = BDB059518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.122 1.787 0.717 0.00 0.00 +0.074 A ATOM 2 S LIG 1 1.189 2.207 1.997 0.00 0.00 -0.088 S ATOM 3 C LIG 1 2.512 1.492 1.215 0.00 0.00 -0.003 A ATOM 4 C LIG 1 3.880 1.456 1.808 0.00 0.00 +0.062 C ATOM 5 C LIG 1 4.903 1.175 0.696 0.00 0.00 +0.113 C ATOM 6 N LIG 1 4.478 0.077 -0.199 0.00 0.00 -0.293 N ATOM 7 C LIG 1 3.190 0.246 -0.883 0.00 0.00 +0.144 C ATOM 8 C LIG 1 5.396 -0.734 -0.873 0.00 0.00 +0.247 C ATOM 9 O LIG 1 5.155 -1.281 -1.948 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.186 0.925 0.001 0.00 0.00 -0.019 A ATOM 11 C LIG 1 0.792 1.092 -0.278 0.00 0.00 +0.026 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 6.732 -0.947 -0.279 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.860 -1.529 0.986 0.00 0.00 +0.013 A ATOM 14 C LIG 1 8.133 -1.733 1.525 0.00 0.00 +0.013 A ATOM 15 C LIG 1 9.284 -1.367 0.800 0.00 0.00 +0.055 A ATOM 16 C LIG 1 9.137 -0.796 -0.480 0.00 0.00 +0.013 A ATOM 17 C LIG 1 7.864 -0.600 -1.020 0.00 0.00 +0.013 A BRANCH 15 18 ATOM 18 C LIG 1 10.655 -1.574 1.402 0.00 0.00 +0.417 C ATOM 19 F LIG 1 10.822 -2.826 1.917 0.00 0.00 -0.166 F ATOM 20 F LIG 1 10.900 -0.712 2.427 0.00 0.00 -0.166 F ATOM 21 F LIG 1 11.673 -1.396 0.512 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 8 12 BRANCH 1 23 ATOM 22 O LIG 1 -1.841 2.528 1.839 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 -1.283 2.170 0.805 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -1.963 2.125 -0.397 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.417 2.159 -1.247 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.310 2.656 -0.518 0.00 0.00 +0.137 C BRANCH 26 27 ATOM 27 C LIG 1 -3.955 2.275 -1.859 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -3.040 2.621 -2.917 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -3.493 2.430 -3.758 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -4.311 0.773 -1.964 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -5.260 0.277 -0.956 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -5.274 -1.202 -0.966 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -6.331 -1.818 -0.074 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -7.431 -1.067 0.373 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -8.400 -1.667 1.187 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -8.297 -3.014 1.529 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.223 -3.769 1.065 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.522 0.397 0.032 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -6.247 -3.176 0.266 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.625 0.783 -1.155 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 23 TORSDOF 8