REMARK Name = BDB050942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.774 -0.321 -0.200 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.965 -0.706 -0.846 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.891 0.337 -0.931 0.00 0.00 +0.041 A ATOM 4 C LIG 1 4.130 0.169 -1.531 0.00 0.00 +0.029 A ATOM 5 C LIG 1 4.448 -1.092 -2.047 0.00 0.00 +0.023 A ATOM 6 C LIG 1 3.510 -2.140 -1.987 0.00 0.00 +0.014 A ATOM 7 S LIG 1 2.244 1.817 -0.208 0.00 0.00 -0.027 S ATOM 8 C LIG 1 2.263 -1.953 -1.379 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.714 1.014 0.179 0.00 0.00 +0.292 A ATOM 10 O LIG 1 -0.236 1.590 0.687 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 5.739 -1.351 -2.729 0.00 0.00 +0.186 C ATOM 12 O LIG 1 5.769 -2.073 -3.721 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 7.001 -0.744 -2.231 0.00 0.00 +0.052 C ATOM 14 C LIG 1 7.250 -0.464 -0.943 0.00 0.00 +0.012 C BRANCH 14 15 ATOM 15 C LIG 1 8.518 0.110 -0.471 0.00 0.00 -0.018 A ATOM 16 C LIG 1 9.761 -0.317 -0.962 0.00 0.00 +0.053 A ATOM 17 C LIG 1 10.944 0.238 -0.467 0.00 0.00 +0.124 A ATOM 18 C LIG 1 10.886 1.216 0.532 0.00 0.00 +0.091 A ATOM 19 C LIG 1 9.660 1.637 1.042 0.00 0.00 +0.124 A ATOM 20 C LIG 1 8.482 1.077 0.541 0.00 0.00 +0.053 A BRANCH 19 21 ATOM 21 O LIG 1 9.473 2.576 2.020 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 10.642 3.180 2.562 0.00 0.00 +0.277 C ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 O LIG 1 12.212 -0.089 -0.867 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 12.335 -1.072 -1.888 0.00 0.00 +0.277 C ENDBRANCH 17 23 ENDBRANCH 14 15 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 25 ATOM 25 C LIG 1 -0.374 -1.189 -0.030 0.00 0.00 +0.167 C BRANCH 25 26 ATOM 26 C LIG 1 -1.379 -1.057 -1.177 0.00 0.00 +0.250 C BRANCH 26 27 ATOM 27 O LIG 1 -2.482 -1.946 -0.998 0.00 0.00 -0.490 OA BRANCH 27 31 ATOM 28 C LIG 1 -5.857 -0.937 1.250 0.00 0.00 -0.044 A ATOM 29 C LIG 1 -4.799 -0.023 1.179 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.649 -0.314 0.438 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.542 -1.525 -0.245 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -4.597 -2.439 -0.175 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.748 -2.150 0.563 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 -7.112 -0.606 2.028 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 C LIG 1 -8.155 0.107 1.152 0.00 0.00 +0.231 C BRANCH 35 36 ATOM 36 C LIG 1 -9.520 0.021 1.857 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -9.990 -1.014 2.315 0.00 0.00 -0.248 OA BRANCH 36 38 ATOM 38 O LIG 1 -10.146 1.230 1.867 0.00 0.00 -0.463 OA BRANCH 38 40 ATOM 39 C LIG 1 -12.499 0.920 1.407 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -11.455 1.264 2.453 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 O LIG 1 -7.707 1.455 0.942 0.00 0.00 -0.356 OA BRANCH 41 42 ATOM 42 C LIG 1 -7.698 1.864 -0.436 0.00 0.00 +0.274 C BRANCH 42 43 ATOM 43 C LIG 1 -9.068 2.088 -1.077 0.00 0.00 +0.413 C ATOM 44 F LIG 1 -8.925 2.478 -2.366 0.00 0.00 -0.168 F ATOM 45 F LIG 1 -9.806 0.954 -1.083 0.00 0.00 -0.168 F ATOM 46 F LIG 1 -9.776 3.046 -0.442 0.00 0.00 -0.168 F ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 17