REMARK Name = BDB061583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.887 1.314 0.184 0.00 0.00 +0.094 A ATOM 2 C LIG 1 0.295 0.851 0.738 0.00 0.00 +0.110 A ATOM 3 C LIG 1 0.374 -0.522 0.916 0.00 0.00 +0.127 A ATOM 4 N LIG 1 -0.628 -1.370 0.598 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -1.722 -0.837 0.047 0.00 0.00 +0.190 A ATOM 6 N LIG 1 -1.888 0.473 -0.171 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -1.368 5.065 0.625 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -1.764 5.419 -0.675 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -1.916 4.450 -1.678 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -1.613 3.119 -1.380 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.186 2.734 -0.093 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.090 3.724 0.905 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -0.847 5.778 2.847 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -1.287 6.089 1.533 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -2.087 6.731 -0.947 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -0.933 7.425 -1.416 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -2.335 4.899 -2.904 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -2.782 3.922 -3.834 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 1.372 1.719 1.087 0.00 0.00 +0.104 C ATOM 20 N LIG 1 2.245 2.412 1.409 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 1.808 -1.338 1.616 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 2.821 -1.314 0.216 0.00 0.00 +0.215 A ATOM 23 N LIG 1 4.094 -1.808 0.176 0.00 0.00 -0.219 N ATOM 24 N LIG 1 4.581 -1.668 -1.073 0.00 0.00 -0.043 NA ATOM 25 N LIG 1 3.625 -1.053 -1.756 0.00 0.00 -0.022 NA ATOM 26 N LIG 1 2.525 -0.825 -0.968 0.00 0.00 -0.101 NA BRANCH 23 27 ATOM 27 C LIG 1 4.876 -2.481 1.181 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 5.398 -1.594 2.324 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 N LIG 1 6.371 -0.529 2.049 0.00 0.00 -0.307 NA ATOM 30 C LIG 1 7.517 -0.963 1.256 0.00 0.00 +0.104 C ATOM 31 C LIG 1 5.779 0.689 1.501 0.00 0.00 +0.104 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 32 ATOM 32 S LIG 1 -3.061 -1.893 -0.428 0.00 0.00 -0.081 S BRANCH 32 33 ATOM 33 C LIG 1 -2.274 -3.517 -0.214 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 -3.202 -4.636 -0.623 0.00 0.00 -0.037 A ATOM 35 C LIG 1 -4.167 -5.128 0.273 0.00 0.00 +0.016 A ATOM 36 C LIG 1 -5.036 -6.167 -0.099 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -4.941 -6.701 -1.393 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -3.995 -6.211 -2.294 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -3.131 -5.184 -1.912 0.00 0.00 +0.004 A BRANCH 36 40 ATOM 40 C LIG 1 -6.080 -6.683 0.860 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -6.228 -8.037 0.802 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.803 -6.398 2.165 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -7.314 -6.162 0.617 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 14