REMARK Name = BDB017881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -0.413 0.810 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.376 0.803 0.772 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.092 0.805 0.252 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.156 1.924 0.104 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.018 1.415 -0.422 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.902 -0.012 -0.741 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.418 3.075 0.396 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.480 -0.338 -0.242 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.165 -1.530 -0.222 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.605 -2.650 -0.695 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.462 -1.574 0.298 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.994 -0.268 -2.259 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.194 0.453 -3.172 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.273 0.215 -4.547 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.152 -0.749 -5.033 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.250 -1.041 -6.726 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.951 -1.475 -4.157 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.870 -1.238 -2.781 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.999 -1.825 1.810 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.520 -0.430 1.369 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 5.510 0.275 0.386 0.00 0.00 +0.029 C ATOM 22 C LIG 1 6.942 0.440 0.947 0.00 0.00 +0.035 C ATOM 23 C LIG 1 7.917 -0.538 0.306 0.00 0.00 +0.160 C ATOM 24 O LIG 1 8.001 -0.401 -1.111 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 6.812 0.054 -1.753 0.00 0.00 +0.160 C ATOM 26 C LIG 1 5.550 -0.368 -1.015 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 4.499 0.352 2.578 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 3.754 0.034 3.118 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -1.915 -0.748 -0.058 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.928 -0.709 1.364 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -2.791 -1.852 1.856 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -3.846 -1.565 2.911 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -4.265 -1.833 1.496 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -2.085 -3.182 1.886 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -1.152 -3.189 2.960 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -1.674 -3.127 3.778 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 -2.128 2.249 -0.870 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -3.219 2.417 0.173 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.571 2.058 -0.028 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -5.504 2.187 1.012 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -5.108 2.708 2.242 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -6.258 2.855 3.513 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -3.798 3.120 2.445 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -2.865 2.981 1.417 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -5.130 1.496 -1.628 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -4.674 2.483 -2.588 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -4.749 0.102 -1.729 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -6.898 1.566 -1.648 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12