REMARK Name = BDB045837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.455 -0.484 -0.631 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -3.493 0.050 0.139 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -4.406 -0.840 0.740 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -4.305 -2.225 0.587 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -5.383 -2.824 1.313 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -6.096 -1.793 1.893 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -3.249 -2.742 -0.189 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -5.516 -0.604 1.527 0.00 0.00 -0.342 N ATOM 9 C LIG 1 -2.337 -1.864 -0.786 0.00 0.00 +0.046 A ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 -1.494 0.239 -1.285 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.566 1.658 -1.192 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 -0.422 2.286 -1.991 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 0.947 2.083 -1.338 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 1.323 0.712 -1.425 0.00 0.00 -0.492 OA BRANCH 14 17 ATOM 15 C LIG 1 4.562 0.689 0.403 0.00 0.00 +0.124 A ATOM 16 C LIG 1 3.411 1.198 -0.213 0.00 0.00 +0.091 A ATOM 17 C LIG 1 2.479 0.339 -0.799 0.00 0.00 +0.124 A ATOM 18 C LIG 1 2.714 -1.036 -0.779 0.00 0.00 +0.046 A ATOM 19 C LIG 1 3.864 -1.549 -0.181 0.00 0.00 +0.007 A ATOM 20 C LIG 1 4.790 -0.687 0.408 0.00 0.00 +0.046 A BRANCH 15 21 ATOM 21 O LIG 1 5.392 1.642 0.930 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 6.397 1.221 1.858 0.00 0.00 +0.264 C BRANCH 22 27 ATOM 23 C LIG 1 11.464 -0.325 -0.583 0.00 0.00 +0.044 C ATOM 24 C LIG 1 10.172 0.095 0.052 0.00 0.00 -0.050 A ATOM 25 C LIG 1 9.774 -0.449 1.278 0.00 0.00 +0.004 A ATOM 26 C LIG 1 8.554 -0.083 1.853 0.00 0.00 +0.007 A ATOM 27 C LIG 1 7.699 0.817 1.202 0.00 0.00 -0.010 A ATOM 28 C LIG 1 8.102 1.360 -0.024 0.00 0.00 +0.007 A ATOM 29 C LIG 1 9.321 0.994 -0.599 0.00 0.00 +0.004 A ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 5 30 ATOM 30 C LIG 1 -5.677 -4.285 1.432 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 -6.505 -4.810 0.283 0.00 0.00 +0.309 C ATOM 32 O LIG 1 -7.231 -4.192 -0.478 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.420 -6.156 0.175 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -7.003 -6.359 -0.587 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 BRANCH 8 35 ATOM 35 C LIG 1 -5.992 0.707 1.965 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 -6.578 1.543 0.852 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -6.307 2.920 0.805 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -6.861 3.722 -0.195 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.700 3.162 -1.154 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.991 1.800 -1.111 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.441 0.997 -0.111 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 14