REMARK Name = BDB030414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.372 -1.004 -0.435 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.192 -0.106 0.297 0.00 0.00 +0.082 A ATOM 3 C LIG 1 3.707 0.336 1.541 0.00 0.00 +0.180 A ATOM 4 F LIG 1 4.370 1.269 2.242 0.00 0.00 -0.200 F ATOM 5 C LIG 1 2.506 -0.136 2.069 0.00 0.00 +0.164 A ATOM 6 F LIG 1 2.092 0.314 3.264 0.00 0.00 -0.202 F ATOM 7 C LIG 1 1.730 -1.065 1.380 0.00 0.00 -0.004 A ATOM 8 C LIG 1 2.172 -1.493 0.121 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 2.812 -1.940 -2.639 0.00 0.00 -0.325 N ATOM 10 H LIG 1 3.105 -2.122 -3.592 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 1.825 -1.783 -2.491 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 3.780 -1.454 -1.802 0.00 0.00 +0.243 C ATOM 13 O LIG 1 4.936 -1.354 -2.198 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 5.426 0.348 -0.233 0.00 0.00 -0.309 N ATOM 15 H LIG 1 5.582 0.029 -1.201 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 6.670 0.646 0.369 0.00 0.00 +0.067 A ATOM 17 C LIG 1 7.646 1.306 -0.399 0.00 0.00 +0.145 A ATOM 18 F LIG 1 7.386 1.599 -1.684 0.00 0.00 -0.204 F ATOM 19 C LIG 1 8.886 1.668 0.121 0.00 0.00 +0.054 A ATOM 20 C LIG 1 9.172 1.372 1.449 0.00 0.00 +0.016 A ATOM 21 I LIG 1 11.012 1.900 2.255 0.00 0.00 -0.044 I ATOM 22 C LIG 1 8.227 0.720 2.241 0.00 0.00 +0.016 A ATOM 23 C LIG 1 6.984 0.363 1.702 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.428 -1.560 1.956 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -0.738 -0.652 1.658 0.00 0.00 -0.006 A ATOM 26 C LIG 1 -1.404 -0.725 0.431 0.00 0.00 +0.149 A ATOM 27 F LIG 1 -0.996 -1.606 -0.498 0.00 0.00 -0.203 F ATOM 28 C LIG 1 -2.483 0.118 0.142 0.00 0.00 +0.083 A ATOM 29 C LIG 1 -2.921 1.036 1.093 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -2.256 1.131 2.316 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.171 0.295 2.597 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 -3.197 -0.025 -1.093 0.00 0.00 -0.218 N ATOM 33 H LIG 1 -2.595 -0.306 -1.873 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 -4.504 -1.111 -1.065 0.00 0.00 +0.046 S ATOM 35 O LIG 1 -4.500 -1.739 -2.369 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 -4.457 -1.899 0.147 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 -5.908 0.004 -0.985 0.00 0.00 +0.156 C ATOM 38 C LIG 1 -7.214 -0.797 -0.903 0.00 0.00 +0.056 C ATOM 39 C LIG 1 -8.394 -0.016 -1.466 0.00 0.00 +0.162 C ATOM 40 O LIG 1 -8.196 1.376 -1.243 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 -7.143 1.914 -2.043 0.00 0.00 +0.162 C ATOM 42 C LIG 1 -5.947 0.974 -2.162 0.00 0.00 +0.056 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8