REMARK Name = BDB053282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.244 0.955 1.275 0.00 0.00 +0.065 C ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -4.052 -2.595 -0.454 0.00 0.00 +0.047 C ATOM 3 C LIG 1 -3.829 -1.223 0.135 0.00 0.00 -0.008 A ATOM 4 C LIG 1 -4.933 -0.383 0.419 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -4.730 0.883 0.971 0.00 0.00 +0.095 A ATOM 6 C LIG 1 -3.408 1.260 1.208 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -2.305 0.474 0.941 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -1.208 1.278 1.342 0.00 0.00 +0.092 A ATOM 9 N LIG 1 -1.614 2.463 1.817 0.00 0.00 -0.082 NA ATOM 10 O LIG 1 -2.998 2.446 1.733 0.00 0.00 -0.354 OA ATOM 11 C LIG 1 -2.507 -0.800 0.391 0.00 0.00 +0.020 A BRANCH 4 12 ATOM 12 O LIG 1 -6.143 -0.936 0.119 0.00 0.00 -0.475 OA BRANCH 12 13 ATOM 13 C LIG 1 -7.415 -0.271 0.152 0.00 0.00 +0.200 C ATOM 14 C LIG 1 -7.474 0.945 -0.779 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -7.876 0.009 1.585 0.00 0.00 +0.067 C BRANCH 13 16 ATOM 16 C LIG 1 -8.377 -1.327 -0.434 0.00 0.00 +0.348 C ATOM 17 O LIG 1 -8.097 -2.436 -0.866 0.00 0.00 -0.247 OA BRANCH 16 18 ATOM 18 O LIG 1 -9.671 -0.930 -0.455 0.00 0.00 -0.478 OA ATOM 19 H LIG 1 -10.137 -1.700 -0.847 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 C LIG 1 0.884 1.483 -0.011 0.00 0.00 +0.050 C BRANCH 20 21 ATOM 21 C LIG 1 2.304 1.022 -0.145 0.00 0.00 +0.014 A ATOM 22 C LIG 1 2.808 -0.163 -0.653 0.00 0.00 +0.055 A ATOM 23 N LIG 1 4.191 -0.260 -0.616 0.00 0.00 -0.243 NA ATOM 24 C LIG 1 4.737 0.826 -0.102 0.00 0.00 +0.109 A ATOM 25 S LIG 1 3.594 2.021 0.376 0.00 0.00 -0.072 S BRANCH 24 26 ATOM 26 C LIG 1 6.195 1.012 0.060 0.00 0.00 +0.007 A ATOM 27 C LIG 1 6.779 2.181 0.576 0.00 0.00 +0.011 A ATOM 28 C LIG 1 8.169 2.299 0.705 0.00 0.00 +0.013 A ATOM 29 C LIG 1 9.017 1.253 0.315 0.00 0.00 +0.055 A ATOM 30 C LIG 1 8.444 0.081 -0.192 0.00 0.00 +0.013 A ATOM 31 C LIG 1 7.055 -0.033 -0.319 0.00 0.00 +0.011 A BRANCH 29 32 ATOM 32 C LIG 1 10.512 1.375 0.477 0.00 0.00 +0.417 C ATOM 33 F LIG 1 10.964 2.648 0.299 0.00 0.00 -0.166 F ATOM 34 F LIG 1 10.931 1.000 1.717 0.00 0.00 -0.166 F ATOM 35 F LIG 1 11.213 0.607 -0.404 0.00 0.00 -0.166 F ENDBRANCH 29 32 ENDBRANCH 24 26 BRANCH 22 36 ATOM 36 C LIG 1 2.030 -1.325 -1.216 0.00 0.00 +0.032 C ATOM 37 C LIG 1 2.238 -2.588 -0.380 0.00 0.00 +0.014 C ATOM 38 C LIG 1 2.394 -1.582 -2.679 0.00 0.00 +0.014 C ENDBRANCH 22 36 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 10