REMARK Name = BDB043181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.269 -2.322 0.526 0.00 0.00 +0.178 C ATOM 2 O LIG 1 -3.443 -1.122 0.645 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 -3.900 -0.149 1.475 0.00 0.00 +0.338 C ATOM 4 O LIG 1 -4.909 -0.252 2.171 0.00 0.00 -0.248 OA ATOM 5 C LIG 1 -3.088 1.157 1.465 0.00 0.00 +0.243 C ATOM 6 C LIG 1 -1.797 1.225 0.601 0.00 0.00 +0.113 C ATOM 7 N LIG 1 -2.060 1.294 -0.838 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -2.751 1.987 -1.120 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.425 0.737 -1.917 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -1.778 1.115 -3.038 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -0.307 -0.323 -1.762 0.00 0.00 +0.197 C ATOM 12 C LIG 1 -0.857 -1.502 -0.955 0.00 0.00 +0.263 C ATOM 13 O LIG 1 -0.527 -2.804 -1.454 0.00 0.00 -0.462 OA ATOM 14 C LIG 1 -1.059 -3.902 -0.843 0.00 0.00 +0.307 C ATOM 15 O LIG 1 -0.777 -5.036 -1.222 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 -2.056 -3.684 0.290 0.00 0.00 +0.124 C ATOM 17 C LIG 1 -3.456 -3.388 -0.256 0.00 0.00 +0.056 C ENDROOT BRANCH 11 18 ATOM 18 N LIG 1 0.884 0.295 -1.168 0.00 0.00 -0.300 N ATOM 19 H LIG 1 0.919 1.310 -1.182 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 2.102 -0.356 -1.203 0.00 0.00 +0.234 C ATOM 21 O LIG 1 2.225 -1.510 -1.604 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 3.290 0.463 -0.662 0.00 0.00 +0.166 C BRANCH 22 23 ATOM 23 N LIG 1 4.524 -0.137 -1.136 0.00 0.00 -0.269 N ATOM 24 H LIG 1 4.509 -1.115 -1.410 0.00 0.00 +0.153 HD ATOM 25 C LIG 1 5.735 0.460 -1.017 0.00 0.00 +0.401 C ATOM 26 O LIG 1 5.910 1.581 -0.563 0.00 0.00 -0.226 OA BRANCH 25 27 ATOM 27 O LIG 1 6.688 -0.392 -1.448 0.00 0.00 -0.445 OA BRANCH 27 28 ATOM 28 C LIG 1 8.096 -0.067 -1.313 0.00 0.00 +0.107 C ATOM 29 C LIG 1 8.463 1.230 -2.044 0.00 0.00 +0.055 C ATOM 30 C LIG 1 8.490 -0.025 0.167 0.00 0.00 +0.055 C ATOM 31 C LIG 1 8.832 -1.231 -1.992 0.00 0.00 +0.055 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C LIG 1 3.217 0.612 0.870 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 3.478 -0.652 1.660 0.00 0.00 -0.045 A ATOM 34 C LIG 1 4.760 -0.914 2.165 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.014 -2.083 2.882 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.991 -3.001 3.105 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.713 -2.751 2.611 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.456 -1.580 1.895 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 20 22 ENDBRANCH 11 18 BRANCH 5 39 ATOM 39 O LIG 1 -3.982 2.232 1.156 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -4.735 2.148 1.774 0.00 0.00 +0.211 HD ENDBRANCH 5 39 BRANCH 1 41 ATOM 41 C LIG 1 -5.562 -1.976 -0.261 0.00 0.00 +0.050 C BRANCH 41 43 ATOM 42 C LIG 1 -7.934 -2.402 -0.937 0.00 0.00 +0.011 C ATOM 43 C LIG 1 -6.856 -2.755 0.109 0.00 0.00 -0.034 C ATOM 44 C LIG 1 -7.369 -2.325 1.493 0.00 0.00 +0.011 C ATOM 45 C LIG 1 -6.661 -4.278 0.101 0.00 0.00 +0.011 C ENDBRANCH 41 43 ENDBRANCH 1 41 BRANCH 6 46 ATOM 46 C LIG 1 -0.810 2.333 1.081 0.00 0.00 +0.029 C BRANCH 46 47 ATOM 47 C LIG 1 -0.851 3.792 0.564 0.00 0.00 -0.009 C ATOM 48 C LIG 1 -2.202 4.496 0.648 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -2.062 6.003 0.413 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -0.986 6.374 -0.610 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -0.677 5.229 -1.562 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -0.204 3.974 -0.825 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 6 46 TORSDOF 12