REMARK Name = BDB011875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.532 0.038 0.411 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.122 1.163 1.345 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.086 1.442 2.507 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -0.854 2.337 0.500 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.918 3.065 -0.056 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -3.077 2.936 0.348 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 0.482 2.452 0.048 0.00 0.00 +0.058 A ATOM 8 C LIG 1 1.244 1.385 -0.490 0.00 0.00 +0.058 A ATOM 9 C LIG 1 2.552 1.744 -0.915 0.00 0.00 +0.025 A ATOM 10 C LIG 1 3.089 3.032 -0.784 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.340 4.030 -0.200 0.00 0.00 +0.002 A ATOM 12 N LIG 1 0.834 -0.017 -0.631 0.00 0.00 -0.264 N ATOM 13 C LIG 1 1.052 3.736 0.220 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.287 -0.689 -0.114 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -0.321 -1.934 -0.116 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -3.468 -1.501 0.363 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.393 -0.968 1.051 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -1.918 -1.609 1.676 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -3.881 -1.044 -0.702 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -4.091 -2.751 1.030 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -3.499 -3.984 0.349 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -6.274 -3.796 1.437 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -5.558 -2.639 0.935 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -5.805 -2.458 -0.042 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -1.693 3.934 -1.263 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -2.137 5.615 -0.924 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -1.971 6.341 -2.172 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -1.425 6.059 0.260 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -3.880 5.605 -0.561 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 1.738 -0.930 -1.365 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 2.952 -1.538 -0.654 0.00 0.00 +0.020 A ATOM 32 C LIG 1 3.898 -2.263 -1.467 0.00 0.00 -0.010 A ATOM 33 C LIG 1 5.031 -2.856 -0.854 0.00 0.00 -0.017 A ATOM 34 C LIG 1 5.979 -3.558 -1.618 0.00 0.00 +0.008 A ATOM 35 C LIG 1 5.831 -3.697 -2.994 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.727 -3.142 -3.621 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.206 -2.761 0.527 0.00 0.00 +0.012 A ATOM 38 C LIG 1 4.284 -2.081 1.315 0.00 0.00 +0.047 A ATOM 39 C LIG 1 3.778 -2.441 -2.870 0.00 0.00 +0.009 A ATOM 40 C LIG 1 3.179 -1.448 0.738 0.00 0.00 +0.132 A BRANCH 40 41 ATOM 41 O LIG 1 2.274 -0.791 1.530 0.00 0.00 -0.434 OA BRANCH 41 42 ATOM 42 C LIG 1 2.867 0.059 2.505 0.00 0.00 +0.541 C ATOM 43 F LIG 1 1.935 0.983 2.852 0.00 0.00 -0.166 F ATOM 44 F LIG 1 3.117 -0.666 3.624 0.00 0.00 -0.166 F ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 9