REMARK Name = BDB030333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.319 -1.252 1.637 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.184 -0.323 2.212 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.810 0.325 3.326 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.437 -0.060 1.658 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.234 0.806 2.304 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.880 -0.710 0.494 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.995 -1.649 -0.095 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.737 -1.919 0.479 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.405 -2.389 -1.323 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -3.583 -2.616 -1.569 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.420 -2.785 -2.184 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.729 -3.190 -3.060 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -0.479 -2.418 -2.154 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.121 -0.424 -0.117 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.479 -1.202 -0.690 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.921 0.730 -0.209 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.273 0.592 -0.567 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.758 -0.629 -0.847 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.138 1.680 -0.649 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.652 2.950 -0.361 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -7.918 4.593 -0.473 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -5.317 3.124 0.000 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.460 2.018 0.077 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.038 -1.514 2.239 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.651 0.381 0.247 0.00 0.00 +0.175 A ATOM 26 C LIG 1 2.700 -0.577 0.587 0.00 0.00 +0.168 A ATOM 27 F LIG 1 2.370 -1.547 -0.279 0.00 0.00 -0.202 F ATOM 28 C LIG 1 2.076 -0.503 1.831 0.00 0.00 -0.003 A ATOM 29 C LIG 1 2.433 0.552 2.678 0.00 0.00 +0.026 A ATOM 30 C LIG 1 3.392 1.462 2.251 0.00 0.00 +0.113 A ATOM 31 N LIG 1 4.011 1.398 1.052 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.372 0.328 -0.976 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.771 0.025 -1.739 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 5.629 -0.777 -0.921 0.00 0.00 +0.110 S ATOM 35 O LIG 1 6.444 -0.605 0.254 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 5.095 -2.062 -1.300 0.00 0.00 -0.138 OA BRANCH 34 38 ATOM 37 C LIG 1 7.159 1.081 -2.076 0.00 0.00 +0.129 C ATOM 38 N LIG 1 6.511 -0.231 -2.242 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 7.184 -0.956 -2.496 0.00 0.00 +0.149 HD ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8