REMARK Name = BDB043505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.708 1.325 -0.180 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.222 1.770 -1.103 0.00 0.00 -0.304 N ATOM 3 H LIG 1 0.003 2.638 -1.581 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.400 0.583 0.750 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.642 1.483 -0.896 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 2.186 2.538 0.079 0.00 0.00 +0.231 C ATOM 7 O LIG 1 1.798 3.712 0.018 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 3.130 2.035 1.165 0.00 0.00 +0.381 C ATOM 9 F LIG 1 2.479 1.147 1.988 0.00 0.00 -0.187 F ATOM 10 F LIG 1 3.504 3.053 2.006 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 4.384 1.379 0.567 0.00 0.00 +0.290 C ATOM 12 N LIG 1 4.596 0.072 0.973 0.00 0.00 -0.309 N ATOM 13 H LIG 1 4.110 -0.240 1.815 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.152 1.960 -0.199 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 5.854 -0.604 0.703 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 5.871 -2.011 1.326 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 5.426 -2.019 2.735 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 6.349 -1.261 3.612 0.00 0.00 +0.112 C ATOM 19 C LIG 1 6.234 -1.701 5.079 0.00 0.00 +0.175 C ATOM 20 O LIG 1 6.635 -3.063 5.277 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 6.410 -3.890 4.127 0.00 0.00 +0.175 C ATOM 22 C LIG 1 5.250 -3.400 3.245 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 2.398 1.349 -2.227 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 2.259 2.481 -3.273 0.00 0.00 -0.009 C ATOM 25 C LIG 1 2.804 1.998 -4.629 0.00 0.00 +0.003 C ATOM 26 C LIG 1 2.557 3.017 -5.743 0.00 0.00 +0.000 C ATOM 27 C LIG 1 2.615 4.467 -5.265 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.489 4.614 -4.029 0.00 0.00 +0.000 C ATOM 29 C LIG 1 2.953 3.791 -2.855 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -2.123 1.910 -0.352 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 N LIG 1 -3.073 0.982 0.255 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.968 0.839 1.253 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -3.695 0.005 -0.489 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -3.649 0.003 -1.720 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.562 -0.999 0.314 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 N LIG 1 -5.301 -1.837 -0.648 0.00 0.00 -0.288 N ATOM 37 H LIG 1 -5.801 -1.277 -1.323 0.00 0.00 +0.151 HD ATOM 38 C LIG 1 -4.735 -2.933 -1.252 0.00 0.00 +0.303 C ATOM 39 N LIG 1 -5.524 -3.513 -2.224 0.00 0.00 -0.281 N ATOM 40 C LIG 1 -6.919 -3.166 -2.513 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -7.667 -4.350 -3.134 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -7.068 -4.831 -4.345 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -5.639 -4.679 -4.390 0.00 0.00 +0.179 C ATOM 44 C LIG 1 -4.979 -4.620 -3.011 0.00 0.00 +0.137 C ATOM 45 O LIG 1 -3.634 -3.378 -0.948 0.00 0.00 -0.253 OA ENDBRANCH 35 36 BRANCH 35 46 ATOM 46 C LIG 1 -3.785 -1.795 1.382 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -3.632 -1.087 2.713 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -4.754 -0.758 3.487 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -4.603 -0.102 4.710 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -3.331 0.226 5.174 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -2.208 -0.109 4.422 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.356 -0.772 3.203 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 35 46 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 53 ATOM 53 C LIG 1 -2.165 3.290 0.326 0.00 0.00 +0.058 C BRANCH 53 55 ATOM 54 C LIG 1 -4.260 4.392 1.176 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -3.491 3.987 0.157 0.00 0.00 -0.032 C ENDBRANCH 53 55 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 17