REMARK Name = BDB043521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.019 -1.239 0.350 0.00 0.00 +0.245 C ATOM 2 N LIG 1 1.005 -2.057 0.793 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.789 -3.050 0.833 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.184 -0.115 -0.106 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.407 -1.727 0.534 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 2.864 -2.503 -0.708 0.00 0.00 +0.231 C ATOM 7 O LIG 1 2.303 -3.555 -1.046 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 4.031 -1.910 -1.482 0.00 0.00 +0.381 C ATOM 9 F LIG 1 4.799 -2.898 -2.054 0.00 0.00 -0.187 F ATOM 10 F LIG 1 4.904 -1.266 -0.640 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 3.540 -0.932 -2.558 0.00 0.00 +0.290 C ATOM 12 N LIG 1 4.421 -0.749 -3.613 0.00 0.00 -0.309 N ATOM 13 H LIG 1 5.287 -1.279 -3.632 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 2.490 -0.301 -2.467 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 4.165 0.212 -4.670 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 4.309 1.691 -4.241 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 5.700 2.166 -4.072 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 6.387 1.507 -2.938 0.00 0.00 +0.112 C ATOM 19 C LIG 1 7.516 2.375 -2.355 0.00 0.00 +0.175 C ATOM 20 O LIG 1 7.029 3.597 -1.786 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 5.844 4.082 -2.431 0.00 0.00 +0.175 C ATOM 22 C LIG 1 5.737 3.639 -3.899 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 3.293 -1.993 1.764 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 3.670 -3.465 2.076 0.00 0.00 -0.009 C ATOM 25 C LIG 1 2.446 -4.324 2.447 0.00 0.00 +0.003 C ATOM 26 C LIG 1 2.818 -5.509 3.332 0.00 0.00 +0.000 C ATOM 27 C LIG 1 3.420 -5.055 4.662 0.00 0.00 +0.000 C ATOM 28 C LIG 1 4.172 -3.728 4.564 0.00 0.00 +0.000 C ATOM 29 C LIG 1 4.760 -3.519 3.174 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.425 -1.845 0.480 0.00 0.00 +0.269 C BRANCH 30 31 ATOM 31 N LIG 1 -2.428 -0.806 0.241 0.00 0.00 -0.294 N ATOM 32 H LIG 1 -2.620 -0.578 -0.728 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.774 0.072 1.238 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -2.372 -0.038 2.397 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.669 1.236 0.798 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -4.422 1.708 2.001 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -3.825 1.607 2.831 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -5.847 0.885 2.305 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -5.607 -0.525 2.121 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -6.406 1.413 3.525 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -6.780 1.430 1.015 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -8.015 0.613 0.791 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -8.998 1.370 -0.106 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -9.466 2.597 0.475 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -8.522 3.186 1.383 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -7.067 2.904 1.000 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -2.773 2.361 0.257 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -3.552 3.461 -0.428 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -4.045 3.280 -1.729 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -4.773 4.292 -2.357 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.016 5.492 -1.691 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.530 5.682 -0.399 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -3.803 4.671 0.231 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 C LIG 1 -1.617 -2.958 -0.541 0.00 0.00 +0.337 C ATOM 55 O LIG 1 -2.261 -2.854 -1.579 0.00 0.00 -0.248 OA BRANCH 54 57 ATOM 56 C LIG 1 -0.987 -5.147 -1.091 0.00 0.00 +0.280 C ATOM 57 O LIG 1 -0.936 -4.077 -0.148 0.00 0.00 -0.466 OA ENDBRANCH 54 57 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 19