REMARK Name = BDB043495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.579 -1.128 0.766 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.774 -1.650 1.212 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.050 -1.409 2.166 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.260 -1.183 -0.426 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.278 -0.385 1.827 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -1.538 0.002 1.186 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.933 -0.635 0.500 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.210 1.166 1.501 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.762 1.995 2.285 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.581 1.279 0.811 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.396 0.188 1.353 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.339 -0.019 2.342 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.490 -0.352 0.754 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.180 -1.176 1.339 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.686 0.123 -0.496 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.818 -0.326 -1.289 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -6.720 -1.820 -1.601 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -6.710 0.462 -2.607 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.152 0.037 -0.621 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.260 2.638 1.052 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.902 3.726 0.057 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.534 5.009 0.502 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.331 6.048 -0.412 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.489 5.818 -1.778 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.850 4.552 -2.235 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.061 3.514 -1.322 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -0.574 -1.231 3.079 0.00 0.00 +0.058 C BRANCH 27 29 ATOM 28 C LIG 1 1.018 -2.188 4.786 0.00 0.00 +0.004 C ATOM 29 C LIG 1 0.491 -1.137 4.141 0.00 0.00 -0.032 C ENDBRANCH 27 29 ENDBRANCH 5 27 ENDBRANCH 1 5 BRANCH 2 30 ATOM 30 C LIG 1 2.810 -2.231 0.353 0.00 0.00 +0.108 C BRANCH 30 31 ATOM 31 C LIG 1 2.318 -3.524 -0.351 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 2.166 -4.801 0.511 0.00 0.00 -0.009 C ATOM 33 C LIG 1 3.522 -5.340 1.005 0.00 0.00 +0.003 C ATOM 34 C LIG 1 3.349 -6.666 1.746 0.00 0.00 +0.000 C ATOM 35 C LIG 1 2.350 -6.547 2.894 0.00 0.00 +0.000 C ATOM 36 C LIG 1 1.011 -5.982 2.426 0.00 0.00 +0.000 C ATOM 37 C LIG 1 1.191 -4.658 1.684 0.00 0.00 +0.003 C ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 C LIG 1 3.387 -1.182 -0.661 0.00 0.00 +0.213 C BRANCH 38 39 ATOM 39 C LIG 1 4.164 -0.049 0.053 0.00 0.00 +0.349 C ATOM 40 F LIG 1 5.115 -0.598 0.873 0.00 0.00 -0.192 F ATOM 41 F LIG 1 4.874 0.651 -0.888 0.00 0.00 -0.192 F BRANCH 39 42 ATOM 42 C LIG 1 3.216 0.889 0.839 0.00 0.00 +0.285 C ATOM 43 N LIG 1 2.518 1.877 0.181 0.00 0.00 -0.309 N ATOM 44 H LIG 1 1.916 2.431 0.783 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 3.003 0.745 2.050 0.00 0.00 -0.269 OA BRANCH 43 46 ATOM 46 C LIG 1 2.672 2.314 -1.200 0.00 0.00 +0.119 C BRANCH 46 47 ATOM 47 C LIG 1 3.785 3.368 -1.360 0.00 0.00 +0.103 C BRANCH 47 48 ATOM 48 N LIG 1 3.928 3.890 -2.733 0.00 0.00 -0.297 NA ATOM 49 C LIG 1 4.942 4.971 -2.797 0.00 0.00 +0.112 C ATOM 50 C LIG 1 6.335 4.462 -3.202 0.00 0.00 +0.175 C ATOM 51 O LIG 1 6.355 3.869 -4.506 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 5.084 3.332 -4.897 0.00 0.00 +0.175 C ATOM 53 C LIG 1 4.267 2.817 -3.700 0.00 0.00 +0.112 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 42 ENDBRANCH 38 39 BRANCH 38 54 ATOM 54 O LIG 1 4.257 -1.831 -1.617 0.00 0.00 -0.383 OA ATOM 55 H LIG 1 3.697 -2.176 -2.333 0.00 0.00 +0.210 HD ENDBRANCH 38 54 ENDBRANCH 30 38 ENDBRANCH 2 30 TORSDOF 20