REMARK Name = BDB013611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.824 -1.377 1.445 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.496 -0.916 1.324 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.453 -1.608 0.554 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.081 -2.808 -0.086 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.049 -3.596 -0.928 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.239 -3.264 0.033 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.179 -2.561 0.788 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.831 -0.596 2.291 0.00 0.00 +0.060 C BRANCH 8 16 ATOM 9 N LIG 1 5.967 1.193 -1.755 0.00 0.00 -0.234 N ATOM 10 C LIG 1 4.612 1.250 -1.571 0.00 0.00 +0.254 C ATOM 11 O LIG 1 3.759 1.763 -2.270 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 4.338 0.574 -0.305 0.00 0.00 +0.050 A ATOM 13 C LIG 1 5.546 0.174 0.227 0.00 0.00 +0.049 A ATOM 14 C LIG 1 5.623 -0.483 1.436 0.00 0.00 +0.014 A ATOM 15 C LIG 1 4.421 -0.739 2.113 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.167 -0.347 1.579 0.00 0.00 -0.039 A ATOM 17 C LIG 1 3.141 0.335 0.341 0.00 0.00 +0.018 A ATOM 18 C LIG 1 6.597 0.590 -0.700 0.00 0.00 +0.254 C ATOM 19 O LIG 1 7.786 0.422 -0.507 0.00 0.00 -0.270 OA BRANCH 9 21 ATOM 20 C LIG 1 7.018 3.249 -2.589 0.00 0.00 +0.025 C ATOM 21 C LIG 1 6.660 1.799 -2.873 0.00 0.00 +0.113 C ENDBRANCH 9 21 ENDBRANCH 8 16 BRANCH 8 22 ATOM 22 C LIG 1 1.854 -1.101 3.745 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 2.090 -2.580 3.904 0.00 0.00 +0.306 C ATOM 24 O LIG 1 3.007 -3.234 3.439 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 1.169 -3.165 4.695 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 1.422 -4.113 4.702 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 8 22 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 C LIG 1 -2.854 -1.031 0.440 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 N LIG 1 -3.224 -0.647 -0.943 0.00 0.00 -0.169 NA ATOM 29 S LIG 1 -4.855 -0.719 -1.340 0.00 0.00 +0.065 S ATOM 30 O LIG 1 -4.989 -0.420 -2.750 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 -5.379 -1.955 -0.796 0.00 0.00 -0.153 OA ATOM 32 C LIG 1 -5.637 0.600 -0.456 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -4.963 1.701 0.069 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -5.681 2.628 0.839 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -7.053 2.484 1.051 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -7.725 1.396 0.507 0.00 0.00 +0.002 A ATOM 37 O LIG 1 -3.633 1.991 -0.015 0.00 0.00 -0.486 OA ATOM 38 C LIG 1 -2.986 1.866 -1.285 0.00 0.00 +0.186 C ATOM 39 C LIG 1 -3.728 2.525 -2.451 0.00 0.00 +0.053 C ATOM 40 C LIG 1 -7.019 0.453 -0.238 0.00 0.00 +0.032 A ATOM 41 C LIG 1 -2.439 0.455 -1.548 0.00 0.00 +0.154 C ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 8