REMARK Name = BDB052080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.580 0.274 0.035 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.508 -1.093 -0.208 0.00 0.00 +0.047 A ATOM 3 S LIG 1 0.134 -1.601 -0.084 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.610 0.007 0.287 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.371 0.882 0.351 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.130 2.660 0.032 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.908 1.733 -0.989 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.750 0.949 -1.005 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.800 1.073 0.014 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.019 2.016 1.027 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.178 2.802 1.040 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.559 4.336 0.924 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.301 3.358 -0.075 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.544 -2.093 -0.480 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -2.506 -2.873 -1.644 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -3.505 -3.817 -1.902 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -4.561 -4.003 -0.999 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.604 -3.216 0.161 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.604 -2.274 0.418 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -5.652 -5.005 -1.290 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -5.211 -6.084 -1.996 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -6.666 -4.468 -2.021 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.229 -5.511 -0.164 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 2.052 0.326 0.552 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.752 0.197 -0.687 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 4.100 0.425 -0.664 0.00 0.00 +0.125 A ATOM 27 C LIG 1 4.853 0.808 0.447 0.00 0.00 +0.091 A ATOM 28 C LIG 1 6.236 1.009 0.341 0.00 0.00 +0.125 A ATOM 29 C LIG 1 6.865 0.828 -0.891 0.00 0.00 +0.046 A ATOM 30 C LIG 1 6.115 0.448 -2.006 0.00 0.00 +0.007 A ATOM 31 C LIG 1 4.740 0.248 -1.891 0.00 0.00 +0.046 A BRANCH 28 32 ATOM 32 O LIG 1 6.840 1.379 1.512 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 8.250 1.538 1.518 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 9.050 0.247 1.474 0.00 0.00 +0.343 C ATOM 35 O LIG 1 10.030 0.038 0.775 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 8.608 -0.695 2.330 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 9.200 -1.461 2.182 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11