REMARK Name = BDB043511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.748 -1.547 -0.305 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.394 -1.381 -1.060 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.481 -1.927 -1.909 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.781 -1.272 0.893 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.626 -0.879 -0.443 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 -2.262 -2.035 0.337 0.00 0.00 +0.231 C ATOM 7 O LIG 1 -2.371 -3.158 -0.172 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 -2.725 -1.734 1.755 0.00 0.00 +0.381 C ATOM 9 F LIG 1 -1.907 -0.820 2.371 0.00 0.00 -0.187 F ATOM 10 F LIG 1 -2.629 -2.853 2.552 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 -4.168 -1.209 1.772 0.00 0.00 +0.290 C ATOM 12 N LIG 1 -4.925 -1.647 2.847 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -4.509 -2.320 3.484 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.603 -0.409 0.946 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.298 -1.223 3.066 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 -6.396 0.241 3.540 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 -7.759 0.617 3.949 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 -7.928 2.087 3.890 0.00 0.00 +0.112 C ATOM 19 C LIG 1 -9.097 2.561 4.765 0.00 0.00 +0.175 C ATOM 20 O LIG 1 -8.877 2.307 6.160 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -8.038 1.171 6.399 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -8.123 0.108 5.290 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 -2.526 -0.228 -1.508 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 -3.140 -1.177 -2.566 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -3.171 -0.507 -3.949 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -3.636 -1.471 -5.043 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.556 -2.580 -4.533 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.409 -2.105 -3.368 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.564 -1.631 -2.181 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.950 -2.147 -1.060 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 N LIG 1 3.178 -1.786 -0.353 0.00 0.00 -0.302 N ATOM 32 H LIG 1 3.289 -2.191 0.570 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.811 -0.587 -0.615 0.00 0.00 +0.234 C ATOM 34 O LIG 1 3.468 0.151 -1.538 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 4.973 -0.244 0.342 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 N LIG 1 5.821 0.765 -0.294 0.00 0.00 -0.304 N ATOM 37 H LIG 1 5.333 1.622 -0.543 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 6.865 0.397 -1.114 0.00 0.00 +0.214 C ATOM 39 O LIG 1 7.295 -0.748 -1.190 0.00 0.00 -0.276 OA BRANCH 38 40 ATOM 40 C LIG 1 7.435 1.565 -1.892 0.00 0.00 +0.100 C BRANCH 40 41 ATOM 41 C LIG 1 8.597 1.135 -2.784 0.00 0.00 +0.046 C BRANCH 41 42 ATOM 42 C LIG 1 9.124 2.287 -3.596 0.00 0.00 -0.029 A ATOM 43 C LIG 1 8.668 2.521 -4.889 0.00 0.00 +0.114 A ATOM 44 N LIG 1 9.082 3.547 -5.666 0.00 0.00 -0.263 NA ATOM 45 C LIG 1 9.995 4.383 -5.130 0.00 0.00 +0.111 A ATOM 46 C LIG 1 10.511 4.242 -3.853 0.00 0.00 +0.020 A ATOM 47 C LIG 1 10.065 3.178 -3.075 0.00 0.00 +0.006 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 4.469 0.203 1.726 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 3.874 1.594 1.775 0.00 0.00 -0.045 A ATOM 50 C LIG 1 2.524 1.808 1.474 0.00 0.00 +0.004 A ATOM 51 C LIG 1 1.991 3.098 1.491 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.800 4.185 1.812 0.00 0.00 +0.000 A ATOM 53 C LIG 1 4.143 3.984 2.122 0.00 0.00 +0.000 A ATOM 54 C LIG 1 4.678 2.696 2.104 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 55 ATOM 55 C LIG 1 1.804 -3.669 -1.221 0.00 0.00 +0.058 C BRANCH 55 57 ATOM 56 C LIG 1 2.735 -5.292 0.463 0.00 0.00 +0.004 C ATOM 57 C LIG 1 1.778 -4.439 0.077 0.00 0.00 -0.032 C ENDBRANCH 55 57 ENDBRANCH 30 55 ENDBRANCH 1 30 TORSDOF 20