REMARK Name = BDB030430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.439 -1.424 -0.336 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.058 -0.125 -0.450 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.724 0.837 -0.962 0.00 0.00 -0.202 F ATOM 4 C LIG 1 1.348 0.200 -0.029 0.00 0.00 +0.180 A ATOM 5 F LIG 1 1.727 1.484 -0.118 0.00 0.00 -0.200 F ATOM 6 C LIG 1 2.207 -0.764 0.522 0.00 0.00 +0.082 A ATOM 7 C LIG 1 1.706 -2.085 0.625 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.397 -2.405 0.211 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 2.554 -3.158 1.214 0.00 0.00 +0.243 C ATOM 10 O LIG 1 3.377 -2.916 2.088 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 2.400 -4.424 0.719 0.00 0.00 -0.325 N ATOM 12 H LIG 1 3.084 -5.101 1.037 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.978 -4.596 -0.183 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 3.535 -0.479 0.911 0.00 0.00 -0.309 N ATOM 15 H LIG 1 3.890 -1.114 1.639 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 4.508 0.430 0.461 0.00 0.00 +0.067 A ATOM 17 C LIG 1 5.596 0.730 1.296 0.00 0.00 +0.145 A ATOM 18 F LIG 1 5.696 0.121 2.489 0.00 0.00 -0.204 F ATOM 19 C LIG 1 6.587 1.641 0.933 0.00 0.00 +0.055 A ATOM 20 C LIG 1 6.518 2.284 -0.302 0.00 0.00 +0.016 A ATOM 21 C LIG 1 5.433 2.015 -1.142 0.00 0.00 +0.017 A ATOM 22 C LIG 1 4.443 1.096 -0.765 0.00 0.00 +0.027 A BRANCH 20 23 ATOM 23 S LIG 1 7.783 3.464 -0.731 0.00 0.00 -0.056 S BRANCH 23 24 ATOM 24 C LIG 1 8.340 2.796 -2.312 0.00 0.00 +0.404 C ATOM 25 F LIG 1 8.602 1.469 -2.217 0.00 0.00 -0.197 F ATOM 26 F LIG 1 7.387 2.946 -3.267 0.00 0.00 -0.197 F ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 27 ATOM 27 C LIG 1 -1.849 -1.747 -0.765 0.00 0.00 +0.076 C BRANCH 27 31 ATOM 28 C LIG 1 -4.751 0.223 0.676 0.00 0.00 +0.175 A ATOM 29 C LIG 1 -3.790 -0.234 -0.222 0.00 0.00 +0.168 A ATOM 30 F LIG 1 -3.713 0.292 -1.453 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -2.904 -1.233 0.178 0.00 0.00 -0.003 A ATOM 32 C LIG 1 -3.038 -1.738 1.478 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -4.030 -1.221 2.302 0.00 0.00 +0.113 A ATOM 34 N LIG 1 -4.891 -0.250 1.928 0.00 0.00 -0.236 NA BRANCH 28 35 ATOM 35 N LIG 1 -5.726 1.184 0.292 0.00 0.00 -0.187 N ATOM 36 H LIG 1 -5.344 1.802 -0.423 0.00 0.00 +0.176 HD BRANCH 35 37 ATOM 37 S LIG 1 -7.074 0.467 -0.396 0.00 0.00 +0.110 S ATOM 38 O LIG 1 -6.763 0.160 -1.771 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 -7.680 -0.501 0.482 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 -8.550 2.297 0.872 0.00 0.00 +0.129 C ATOM 41 N LIG 1 -8.082 1.813 -0.437 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 -8.858 1.607 -1.067 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 10