REMARK Name = BDB000493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.569 0.606 1.475 0.00 0.00 -0.488 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.251 0.186 -0.174 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -1.889 0.449 1.148 0.00 0.00 +0.162 A ATOM 4 C LIG 1 -2.879 0.617 2.112 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -4.224 0.454 1.762 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -4.607 0.133 0.446 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -3.594 -0.004 -0.517 0.00 0.00 +0.060 A BRANCH 6 8 ATOM 8 C LIG 1 -6.044 -0.046 0.149 0.00 0.00 +0.109 A ATOM 9 S LIG 1 -6.641 -0.190 -1.453 0.00 0.00 -0.064 S ATOM 10 C LIG 1 -8.255 -0.344 -0.871 0.00 0.00 +0.077 A ATOM 11 C LIG 1 -8.242 -0.263 0.515 0.00 0.00 +0.057 A ATOM 12 C LIG 1 -9.379 -0.325 1.472 0.00 0.00 +0.067 C ATOM 13 N LIG 1 -6.982 -0.093 1.073 0.00 0.00 -0.244 NA BRANCH 10 14 ATOM 14 C LIG 1 -9.323 -0.520 -1.846 0.00 0.00 +0.168 C ATOM 15 O LIG 1 -9.141 -0.489 -3.066 0.00 0.00 -0.292 OA ATOM 16 C LIG 1 -10.725 -0.755 -1.342 0.00 0.00 +0.092 C ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 2 18 ATOM 17 C LIG 1 -0.786 1.289 -1.561 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -1.320 0.023 -1.168 0.00 0.00 -0.491 OA ENDBRANCH 2 18 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.077 -0.448 2.315 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 0.457 -1.617 1.488 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 1.620 -1.218 0.584 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 2.730 -0.848 1.404 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 3.873 -0.457 0.760 0.00 0.00 +0.121 A ATOM 24 C LIG 1 4.060 -0.416 -0.622 0.00 0.00 +0.049 A ATOM 25 C LIG 1 5.288 0.008 -1.114 0.00 0.00 -0.040 A ATOM 26 C LIG 1 5.708 0.097 -2.548 0.00 0.00 +0.036 C ATOM 27 C LIG 1 6.926 1.021 -2.434 0.00 0.00 +0.013 C ATOM 28 C LIG 1 7.564 0.737 -1.056 0.00 0.00 +0.030 C ATOM 29 C LIG 1 6.335 0.378 -0.258 0.00 0.00 -0.040 A ATOM 30 C LIG 1 6.162 0.331 1.114 0.00 0.00 +0.008 A ATOM 31 C LIG 1 4.923 -0.082 1.617 0.00 0.00 +0.046 A BRANCH 28 32 ATOM 32 C LIG 1 8.363 1.936 -0.555 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 9.346 1.544 0.509 0.00 0.00 +0.305 C ATOM 34 O LIG 1 9.298 1.848 1.689 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 10.363 0.799 0.035 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 10.919 0.627 0.824 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12