REMARK Name = BDB057285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.839 -1.023 3.503 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.444 -0.742 2.698 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -1.124 0.430 2.932 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -2.261 0.804 2.094 0.00 0.00 +0.162 C ATOM 5 C LIG 1 -2.958 1.916 2.882 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -1.814 2.555 3.666 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.937 1.366 4.029 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -0.816 -1.533 1.821 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 -1.788 1.300 0.706 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -2.810 1.473 -0.209 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -3.740 1.611 0.170 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -0.613 1.522 0.426 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.556 2.156 -1.482 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 C LIG 1 -2.926 3.635 -1.266 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -3.741 4.004 -0.419 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -2.333 4.538 -2.097 0.00 0.00 -0.328 N ATOM 17 H LIG 1 -2.588 5.512 -2.009 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -1.748 4.266 -2.878 0.00 0.00 +0.145 HD ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 -3.417 1.541 -2.594 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 -3.022 1.978 -3.985 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -1.846 1.495 -4.575 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -1.489 1.893 -5.865 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.299 2.779 -6.575 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.467 3.269 -5.994 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.828 2.870 -4.705 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 1.921 -3.135 4.276 0.00 0.00 +0.230 C ATOM 27 N LIG 1 1.102 -2.457 3.408 0.00 0.00 -0.301 N ATOM 28 H LIG 1 0.521 -3.029 2.793 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 2.516 -2.581 5.197 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 2.017 -4.657 4.008 0.00 0.00 +0.137 C ATOM 31 C LIG 1 3.490 -5.043 3.868 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 0.886 -6.422 2.757 0.00 0.00 +0.101 C ATOM 33 N LIG 1 1.236 -5.008 2.791 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 1.789 -4.778 1.962 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 35 ATOM 35 C LIG 1 2.009 -0.203 2.933 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 N LIG 1 2.227 -0.439 1.513 0.00 0.00 -0.309 N ATOM 37 H LIG 1 1.773 -1.240 1.095 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 2.965 0.429 0.745 0.00 0.00 +0.244 C ATOM 39 O LIG 1 3.638 1.342 1.212 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 2.934 0.198 -0.726 0.00 0.00 +0.037 A ATOM 41 C LIG 1 1.815 -0.363 -1.362 0.00 0.00 +0.015 A ATOM 42 C LIG 1 1.821 -0.553 -2.746 0.00 0.00 +0.030 A ATOM 43 C LIG 1 2.944 -0.173 -3.486 0.00 0.00 +0.122 A ATOM 44 C LIG 1 4.053 0.412 -2.869 0.00 0.00 +0.030 A ATOM 45 C LIG 1 4.045 0.595 -1.485 0.00 0.00 +0.015 A BRANCH 43 46 ATOM 46 S LIG 1 2.937 -0.362 -5.245 0.00 0.00 +0.147 S ATOM 47 F LIG 1 3.784 0.850 -5.835 0.00 0.00 -0.056 F ATOM 48 O LIG 1 3.688 -1.561 -5.556 0.00 0.00 -0.138 OA ATOM 49 O LIG 1 1.582 -0.144 -5.709 0.00 0.00 -0.138 OA ENDBRANCH 43 46 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 13