REMARK Name = BDB043185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.398 0.051 0.073 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.294 1.052 1.025 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.317 1.645 1.917 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.632 1.326 0.916 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -1.897 2.004 1.624 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -2.621 1.144 -0.181 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -2.938 -0.347 -0.464 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -3.953 -0.551 -1.590 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -4.945 0.162 -1.714 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -3.639 -1.514 -2.498 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 -3.170 -2.828 -2.068 0.00 0.00 +0.191 C ATOM 12 C LIG 1 -2.094 -3.291 -3.079 0.00 0.00 +0.057 C ATOM 13 C LIG 1 -0.726 -3.540 -2.426 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -0.180 -2.269 -1.814 0.00 0.00 +0.307 C ATOM 15 O LIG 1 -0.090 -1.215 -2.432 0.00 0.00 -0.251 OA ATOM 16 O LIG 1 0.066 -2.466 -0.494 0.00 0.00 -0.462 OA ATOM 17 C LIG 1 0.156 -1.408 0.512 0.00 0.00 +0.263 C ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 2.816 0.185 0.744 0.00 0.00 +0.234 C ATOM 19 N LIG 1 1.805 0.396 -0.175 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.957 1.131 -0.855 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 2.655 -0.408 1.807 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 4.196 0.721 0.301 0.00 0.00 +0.166 C BRANCH 22 24 ATOM 23 C LIG 1 5.366 1.786 2.180 0.00 0.00 +0.401 C ATOM 24 N LIG 1 5.104 0.676 1.438 0.00 0.00 -0.269 N ATOM 25 H LIG 1 5.088 -0.174 1.991 0.00 0.00 +0.153 HD ATOM 26 O LIG 1 5.151 2.933 1.821 0.00 0.00 -0.226 OA BRANCH 23 27 ATOM 27 O LIG 1 5.898 1.402 3.360 0.00 0.00 -0.445 OA BRANCH 27 29 ATOM 28 C LIG 1 6.810 1.558 5.535 0.00 0.00 +0.055 C ATOM 29 C LIG 1 6.264 2.384 4.361 0.00 0.00 +0.107 C ATOM 30 C LIG 1 7.377 3.308 3.854 0.00 0.00 +0.055 C ATOM 31 C LIG 1 5.042 3.170 4.846 0.00 0.00 +0.055 C ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 32 ATOM 32 C LIG 1 4.745 -0.038 -0.918 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 5.012 -1.510 -0.700 0.00 0.00 -0.045 A ATOM 34 C LIG 1 4.022 -2.466 -0.969 0.00 0.00 +0.004 A ATOM 35 C LIG 1 4.277 -3.824 -0.768 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.522 -4.240 -0.301 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.512 -3.298 -0.025 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.258 -1.939 -0.220 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 7 39 ATOM 39 O LIG 1 -3.375 -0.998 0.733 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -4.270 -0.658 0.924 0.00 0.00 +0.211 HD ENDBRANCH 7 39 BRANCH 6 41 ATOM 41 C LIG 1 -2.236 1.946 -1.447 0.00 0.00 +0.029 C BRANCH 41 42 ATOM 42 C LIG 1 -1.884 3.435 -1.208 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -3.032 4.189 -0.506 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -3.005 5.682 -0.814 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.190 5.951 -2.308 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -2.637 4.836 -3.197 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -1.471 4.114 -2.533 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 6 41 BRANCH 11 48 ATOM 48 C LIG 1 -4.397 -3.775 -2.079 0.00 0.00 +0.129 C BRANCH 48 49 ATOM 49 N LIG 1 -5.339 -3.450 -0.991 0.00 0.00 -0.295 NA ATOM 50 C LIG 1 -4.940 -4.077 0.290 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -5.953 -3.753 1.401 0.00 0.00 +0.175 C ATOM 52 O LIG 1 -7.267 -4.207 1.046 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 -7.688 -3.591 -0.178 0.00 0.00 +0.175 C ATOM 54 C LIG 1 -6.709 -3.902 -1.323 0.00 0.00 +0.112 C ENDBRANCH 48 49 ENDBRANCH 11 48 TORSDOF 12