REMARK Name = BDB044563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.065 -0.208 2.391 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.190 -0.427 1.581 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.083 -0.260 0.197 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.891 0.110 -0.412 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.237 0.339 0.387 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.404 0.724 -0.306 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.424 0.849 -1.645 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.290 0.586 -2.296 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.874 0.234 -1.741 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.139 0.168 1.793 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.105 -0.274 4.582 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.243 -0.387 3.739 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.574 1.018 0.436 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.385 1.728 1.131 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.818 1.051 -0.097 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.987 2.136 0.574 0.00 0.00 -0.057 S ATOM 17 C LIG 1 6.166 1.565 -0.531 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.605 0.587 -1.324 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.285 0.291 -1.063 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 7.550 2.119 -0.546 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 8.452 1.272 0.342 0.00 0.00 +0.222 C ATOM 22 N LIG 1 9.154 0.306 -0.364 0.00 0.00 -0.285 N ATOM 23 H LIG 1 8.970 0.237 -1.357 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.503 1.468 1.554 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 10.083 -0.626 0.148 0.00 0.00 +0.036 A ATOM 26 C LIG 1 10.646 -1.530 -0.759 0.00 0.00 +0.061 A ATOM 27 C LIG 1 11.575 -2.471 -0.323 0.00 0.00 +0.125 A ATOM 28 F LIG 1 12.104 -3.329 -1.206 0.00 0.00 -0.205 F ATOM 29 C LIG 1 11.961 -2.536 1.008 0.00 0.00 +0.038 A ATOM 30 C LIG 1 11.406 -1.642 1.919 0.00 0.00 +0.005 A ATOM 31 C LIG 1 10.471 -0.691 1.490 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.348 -0.767 2.233 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.399 -1.388 1.495 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.439 -0.352 1.072 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.580 -1.011 0.292 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -7.657 -0.071 -0.050 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 -8.850 -0.805 -0.523 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -9.999 0.135 -0.960 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.624 1.148 -1.966 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -9.443 0.557 -3.289 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -8.406 1.845 -1.507 0.00 0.00 +0.099 C ATOM 42 C LIG 1 -7.245 0.919 -1.067 0.00 0.00 +0.100 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11