REMARK Name = BDB043194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.042 -2.280 1.432 0.00 0.00 +0.177 C ATOM 2 O LIG 1 -5.047 -0.829 1.517 0.00 0.00 -0.460 OA ATOM 3 C LIG 1 -4.441 -0.126 0.512 0.00 0.00 +0.338 C ATOM 4 O LIG 1 -4.234 -0.549 -0.617 0.00 0.00 -0.248 OA ATOM 5 C LIG 1 -3.951 1.218 1.065 0.00 0.00 +0.243 C ATOM 6 C LIG 1 -2.600 1.639 0.417 0.00 0.00 +0.113 C ATOM 7 N LIG 1 -1.611 0.539 0.469 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -1.772 -0.244 -0.162 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -0.352 0.700 1.007 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -0.015 1.706 1.633 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 0.614 -0.490 0.825 0.00 0.00 +0.197 C ATOM 12 C LIG 1 0.303 -1.592 1.851 0.00 0.00 +0.263 C ATOM 13 O LIG 1 -0.531 -2.598 1.244 0.00 0.00 -0.462 OA ATOM 14 C LIG 1 -0.871 -3.626 2.075 0.00 0.00 +0.307 C ATOM 15 O LIG 1 -0.517 -3.739 3.240 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 -1.840 -4.562 1.388 0.00 0.00 +0.121 C ATOM 17 C LIG 1 -3.295 -4.184 1.679 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -3.595 -2.757 1.226 0.00 0.00 +0.045 C ENDROOT BRANCH 11 19 ATOM 19 N LIG 1 1.966 0.051 0.985 0.00 0.00 -0.300 N ATOM 20 H LIG 1 2.035 1.029 1.256 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 3.082 -0.657 0.611 0.00 0.00 +0.234 C ATOM 22 O LIG 1 3.012 -1.815 0.203 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 4.418 0.083 0.816 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 5.440 -0.627 0.060 0.00 0.00 -0.269 N ATOM 25 H LIG 1 5.604 -1.602 0.269 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 5.726 -0.310 -1.230 0.00 0.00 +0.401 C ATOM 27 O LIG 1 5.321 0.677 -1.823 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 6.529 -1.276 -1.732 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 7.052 -1.186 -3.082 0.00 0.00 +0.107 C ATOM 30 C LIG 1 5.928 -1.251 -4.123 0.00 0.00 +0.055 C ATOM 31 C LIG 1 7.926 0.062 -3.256 0.00 0.00 +0.055 C ATOM 32 C LIG 1 7.940 -2.430 -3.236 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 4.745 0.122 2.317 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 5.934 0.996 2.639 0.00 0.00 -0.045 A ATOM 35 C LIG 1 7.227 0.455 2.658 0.00 0.00 +0.004 A ATOM 36 C LIG 1 8.330 1.263 2.935 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.152 2.619 3.197 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.871 3.164 3.192 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.767 2.359 2.910 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 11 19 BRANCH 5 40 ATOM 40 O LIG 1 -4.950 2.225 0.977 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 -5.704 1.928 1.518 0.00 0.00 +0.211 HD ENDBRANCH 5 40 BRANCH 1 42 ATOM 42 C LIG 1 -6.032 -2.822 0.390 0.00 0.00 +0.047 C BRANCH 42 44 ATOM 43 C LIG 1 -8.330 -2.809 -0.624 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -7.458 -2.245 0.500 0.00 0.00 -0.014 C ATOM 45 C LIG 1 -8.105 -2.542 1.853 0.00 0.00 +0.007 C ENDBRANCH 42 44 ENDBRANCH 1 42 BRANCH 6 46 ATOM 46 C LIG 1 -2.703 2.169 -1.034 0.00 0.00 +0.029 C BRANCH 46 47 ATOM 47 C LIG 1 -3.216 3.628 -1.131 0.00 0.00 -0.009 C ATOM 48 C LIG 1 -4.386 3.752 -2.122 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -3.950 3.624 -3.580 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -2.853 4.626 -3.922 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -1.662 4.502 -2.977 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -2.091 4.608 -1.513 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 6 46 TORSDOF 12