REMARK Name = BDB043186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.161 0.476 2.183 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.859 1.837 2.250 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -0.630 2.601 3.196 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.717 2.270 1.288 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -2.035 3.214 1.486 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -2.106 1.729 -0.032 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -2.788 0.337 0.077 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -3.528 -0.052 -1.211 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -3.937 0.790 -2.006 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -3.673 -1.380 -1.457 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 -3.720 -2.380 -0.402 0.00 0.00 +0.190 C ATOM 12 C LIG 1 -2.355 -3.095 -0.325 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -2.112 -3.804 1.020 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -1.875 -2.827 2.187 0.00 0.00 +0.121 C ATOM 15 C LIG 1 -0.449 -2.813 2.690 0.00 0.00 +0.307 C ATOM 16 O LIG 1 0.275 -3.803 2.622 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 -0.004 -1.695 3.311 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 -0.660 -0.400 3.341 0.00 0.00 +0.263 C ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 2.184 0.368 1.351 0.00 0.00 +0.234 C ATOM 20 N LIG 1 1.276 0.748 2.316 0.00 0.00 -0.300 N ATOM 21 H LIG 1 1.539 1.452 3.000 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 1.853 -0.294 0.368 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 3.634 0.832 1.613 0.00 0.00 +0.166 C BRANCH 23 25 ATOM 24 C LIG 1 4.560 1.587 -0.541 0.00 0.00 +0.401 C ATOM 25 N LIG 1 4.441 0.632 0.418 0.00 0.00 -0.269 N ATOM 26 H LIG 1 4.529 -0.315 0.069 0.00 0.00 +0.153 HD ATOM 27 O LIG 1 4.203 2.747 -0.417 0.00 0.00 -0.226 OA BRANCH 24 28 ATOM 28 O LIG 1 5.138 1.034 -1.630 0.00 0.00 -0.445 OA BRANCH 28 30 ATOM 29 C LIG 1 6.070 0.842 -3.796 0.00 0.00 +0.055 C ATOM 30 C LIG 1 5.439 1.831 -2.803 0.00 0.00 +0.107 C ATOM 31 C LIG 1 6.462 2.925 -2.480 0.00 0.00 +0.055 C ATOM 32 C LIG 1 4.166 2.407 -3.431 0.00 0.00 +0.055 C ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 33 ATOM 33 C LIG 1 4.250 0.148 2.848 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 4.595 -1.313 2.663 0.00 0.00 -0.045 A ATOM 35 C LIG 1 5.889 -1.692 2.276 0.00 0.00 +0.004 A ATOM 36 C LIG 1 6.204 -3.036 2.073 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.229 -4.015 2.252 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.941 -3.649 2.638 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.627 -2.306 2.846 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 7 40 ATOM 40 O LIG 1 -3.654 0.310 1.217 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 -4.276 1.056 1.114 0.00 0.00 +0.211 HD ENDBRANCH 7 40 BRANCH 6 42 ATOM 42 C LIG 1 -0.946 1.744 -1.052 0.00 0.00 +0.029 C BRANCH 42 43 ATOM 43 C LIG 1 -0.522 3.154 -1.524 0.00 0.00 -0.009 C ATOM 44 C LIG 1 0.342 3.049 -2.789 0.00 0.00 +0.003 C ATOM 45 C LIG 1 0.658 4.422 -3.387 0.00 0.00 +0.000 C ATOM 46 C LIG 1 0.728 5.540 -2.348 0.00 0.00 +0.000 C ATOM 47 C LIG 1 1.178 5.019 -0.993 0.00 0.00 +0.000 C ATOM 48 C LIG 1 0.227 3.953 -0.439 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 6 42 BRANCH 11 49 ATOM 49 C LIG 1 -4.856 -3.377 -0.756 0.00 0.00 +0.129 C BRANCH 49 50 ATOM 50 N LIG 1 -6.207 -2.780 -0.717 0.00 0.00 -0.295 NA ATOM 51 C LIG 1 -6.587 -2.336 0.643 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -8.109 -2.346 0.857 0.00 0.00 +0.175 C ATOM 53 O LIG 1 -8.661 -3.666 0.764 0.00 0.00 -0.377 OA ATOM 54 C LIG 1 -7.973 -4.498 -0.180 0.00 0.00 +0.175 C ATOM 55 C LIG 1 -7.226 -3.704 -1.264 0.00 0.00 +0.112 C ENDBRANCH 49 50 ENDBRANCH 11 49 TORSDOF 12