REMARK Name = BDB043513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.771 -0.775 -0.072 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.017 -1.905 0.181 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.146 -2.722 -0.406 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.631 0.263 0.575 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.968 -1.960 1.263 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 0.744 -3.303 2.009 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 1.563 -3.535 3.298 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.728 -4.308 4.334 0.00 0.00 +0.003 C ATOM 9 C LIG 1 1.454 -4.444 5.675 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.975 -4.486 5.543 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.401 -5.101 4.220 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.878 -4.300 3.022 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.438 -1.733 0.806 0.00 0.00 +0.213 C BRANCH 13 14 ATOM 14 C LIG 1 2.643 -0.708 -0.327 0.00 0.00 +0.349 C ATOM 15 F LIG 1 2.265 0.531 0.116 0.00 0.00 -0.192 F ATOM 16 F LIG 1 1.847 -0.989 -1.397 0.00 0.00 -0.192 F BRANCH 14 17 ATOM 17 C LIG 1 4.121 -0.707 -0.768 0.00 0.00 +0.285 C ATOM 18 N LIG 1 4.766 0.508 -0.600 0.00 0.00 -0.309 N ATOM 19 H LIG 1 4.222 1.297 -0.267 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 4.675 -1.690 -1.258 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 C LIG 1 6.151 0.716 -0.988 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 6.307 0.934 -2.505 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 7.682 1.287 -2.894 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 7.901 1.006 -4.331 0.00 0.00 +0.112 C ATOM 25 C LIG 1 9.099 1.788 -4.888 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.901 3.208 -4.848 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.013 3.623 -3.803 0.00 0.00 +0.175 C ATOM 28 C LIG 1 8.036 2.689 -2.581 0.00 0.00 +0.112 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 13 14 BRANCH 13 29 ATOM 29 O LIG 1 3.195 -1.295 1.963 0.00 0.00 -0.383 OA ATOM 30 H LIG 1 2.826 -0.435 2.246 0.00 0.00 +0.210 HD ENDBRANCH 13 29 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -1.775 -0.908 -1.240 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -2.715 0.212 -1.171 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.313 1.131 -1.317 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.831 0.138 -0.367 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -4.198 -0.916 0.157 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.635 1.448 -0.213 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 N LIG 1 -5.856 1.105 0.525 0.00 0.00 -0.288 N ATOM 38 H LIG 1 -6.003 0.108 0.630 0.00 0.00 +0.151 HD ATOM 39 C LIG 1 -6.981 1.870 0.401 0.00 0.00 +0.303 C ATOM 40 N LIG 1 -8.082 1.416 1.107 0.00 0.00 -0.281 N ATOM 41 C LIG 1 -7.981 0.557 2.294 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -9.308 -0.147 2.597 0.00 0.00 +0.179 C ATOM 43 O LIG 1 -10.388 0.791 2.691 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -10.538 1.498 1.452 0.00 0.00 +0.179 C ATOM 45 C LIG 1 -9.268 2.276 1.099 0.00 0.00 +0.137 C ATOM 46 O LIG 1 -6.996 2.890 -0.284 0.00 0.00 -0.253 OA ENDBRANCH 36 37 BRANCH 36 47 ATOM 47 C LIG 1 -3.841 2.538 0.530 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -2.976 3.393 -0.370 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -1.583 3.410 -0.219 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -0.789 4.189 -1.061 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -1.380 4.972 -2.051 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.766 4.982 -2.195 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -3.562 4.198 -1.359 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 36 47 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 54 ATOM 54 C LIG 1 -1.020 -0.927 -2.580 0.00 0.00 +0.058 C BRANCH 54 56 ATOM 55 C LIG 1 -1.844 -2.196 -4.592 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -1.931 -1.150 -3.759 0.00 0.00 -0.032 C ENDBRANCH 54 56 ENDBRANCH 31 54 ENDBRANCH 1 31 TORSDOF 18