REMARK Name = BDB013588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.276 3.646 -0.631 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.130 2.693 -0.830 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.329 1.338 -1.156 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.794 0.506 -1.345 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.103 0.981 -1.179 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.281 2.324 -0.831 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.181 3.168 -0.667 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.708 0.722 -1.327 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 1.890 -0.531 -0.527 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 3.209 -1.493 -1.048 0.00 0.00 +0.065 S ATOM 11 O LIG 1 2.948 -2.875 -0.716 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.523 -1.123 -2.414 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.502 -0.899 -0.008 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.437 -1.183 1.355 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.460 -0.752 2.196 0.00 0.00 +0.047 A ATOM 16 C LIG 1 6.520 -0.005 1.678 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.571 0.293 0.314 0.00 0.00 +0.002 A ATOM 18 O LIG 1 3.456 -1.956 1.897 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 2.133 -1.393 1.932 0.00 0.00 +0.186 C ATOM 20 C LIG 1 1.114 -2.531 1.892 0.00 0.00 +0.053 C ATOM 21 C LIG 1 5.562 -0.158 -0.538 0.00 0.00 +0.032 A ATOM 22 C LIG 1 1.772 -0.259 0.951 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -3.280 0.021 -1.330 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.827 -0.372 0.042 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -4.918 0.274 0.646 0.00 0.00 +0.045 A ATOM 26 C LIG 1 -5.346 -0.101 1.922 0.00 0.00 +0.162 A ATOM 27 F LIG 1 -6.383 0.541 2.476 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -4.701 -1.111 2.619 0.00 0.00 +0.193 A ATOM 29 F LIG 1 -5.111 -1.454 3.849 0.00 0.00 -0.199 F ATOM 30 C LIG 1 -3.620 -1.753 2.039 0.00 0.00 +0.162 A ATOM 31 F LIG 1 -2.972 -2.720 2.703 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -3.180 -1.394 0.765 0.00 0.00 +0.045 A ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -4.296 0.562 -2.349 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -5.281 -0.504 -2.747 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -6.364 -0.661 -2.204 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.855 -1.291 -3.757 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -3.983 -1.057 -4.129 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 5 23 TORSDOF 7