REMARK Name = BDB013555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.242 -0.994 -0.387 0.00 0.00 -0.043 A ATOM 2 C LIG 1 0.121 -0.219 -0.048 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.869 -0.684 0.842 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -0.720 -1.958 1.428 0.00 0.00 +0.059 A ATOM 5 C LIG 1 0.410 -2.727 1.097 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.376 -2.252 0.205 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.741 -2.520 2.389 0.00 0.00 +0.418 C ATOM 8 F LIG 1 -1.920 -1.732 3.485 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -2.971 -2.650 1.816 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.427 -3.756 2.869 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 C LIG 1 2.260 -0.418 -1.366 0.00 0.00 +0.030 C BRANCH 11 12 ATOM 12 C LIG 1 3.292 0.478 -0.642 0.00 0.00 +0.015 C BRANCH 12 13 ATOM 13 C LIG 1 4.268 -0.259 0.281 0.00 0.00 +0.059 C BRANCH 13 17 ATOM 14 N LIG 1 6.871 1.962 1.471 0.00 0.00 -0.252 N ATOM 15 N LIG 1 5.999 1.985 2.491 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 4.986 1.194 2.167 0.00 0.00 -0.135 NA ATOM 17 C LIG 1 5.232 0.671 0.924 0.00 0.00 +0.083 A ATOM 18 C LIG 1 6.438 1.153 0.464 0.00 0.00 +0.133 A BRANCH 14 20 ATOM 19 C LIG 1 9.188 2.039 2.296 0.00 0.00 +0.029 C ATOM 20 C LIG 1 8.085 2.744 1.526 0.00 0.00 +0.142 C ENDBRANCH 14 20 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 2.937 -1.448 -2.285 0.00 0.00 +0.128 C BRANCH 21 22 ATOM 22 C LIG 1 1.943 -2.110 -3.200 0.00 0.00 +0.305 C ATOM 23 O LIG 1 1.088 -1.560 -3.872 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 2.101 -3.447 -3.252 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 1.408 -3.741 -3.880 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 1 11 BRANCH 3 26 ATOM 26 C LIG 1 -2.048 0.233 1.139 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -2.785 0.664 -0.092 0.00 0.00 -0.172 NA ATOM 28 S LIG 1 -3.756 2.052 0.155 0.00 0.00 +0.061 S ATOM 29 O LIG 1 -3.236 2.778 1.296 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -3.950 2.736 -1.103 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -5.310 1.321 0.628 0.00 0.00 +0.109 A ATOM 32 C LIG 1 -6.064 0.610 -0.327 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -7.272 0.030 0.085 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -7.710 0.154 1.406 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.952 0.864 2.336 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.622 0.483 -1.766 0.00 0.00 +0.041 C ATOM 37 C LIG 1 -4.288 -0.254 -2.017 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -3.519 0.337 -3.202 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -5.750 1.452 1.950 0.00 0.00 +0.029 A ATOM 40 C LIG 1 -3.379 -0.510 -0.809 0.00 0.00 +0.113 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 11