REMARK Name = BDB055457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.440 -1.012 -0.955 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.820 -0.687 -1.231 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.507 0.226 -0.401 0.00 0.00 -0.020 A ATOM 4 C LIG 1 1.796 0.964 0.707 0.00 0.00 +0.046 C ATOM 5 C LIG 1 3.872 0.508 -0.672 0.00 0.00 -0.013 A ATOM 6 C LIG 1 4.519 -0.164 -1.725 0.00 0.00 +0.009 A ATOM 7 C LIG 1 3.840 -1.087 -2.514 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.497 -1.346 -2.267 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 4.639 1.502 0.095 0.00 0.00 -0.017 A ATOM 10 C LIG 1 5.529 1.106 1.101 0.00 0.00 +0.012 A ATOM 11 C LIG 1 6.263 2.058 1.815 0.00 0.00 +0.046 A ATOM 12 C LIG 1 6.127 3.421 1.540 0.00 0.00 +0.130 A ATOM 13 C LIG 1 5.242 3.824 0.540 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.508 2.870 -0.176 0.00 0.00 +0.012 A BRANCH 12 15 ATOM 15 O LIG 1 6.907 4.234 2.311 0.00 0.00 -0.406 OA BRANCH 15 16 ATOM 16 C LIG 1 6.842 5.630 2.073 0.00 0.00 +0.575 C ATOM 17 F LIG 1 7.208 5.930 0.808 0.00 0.00 -0.133 F ATOM 18 F LIG 1 5.602 6.107 2.310 0.00 0.00 -0.133 F ATOM 19 F LIG 1 7.697 6.253 2.916 0.00 0.00 -0.133 F ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 S LIG 1 -0.649 -0.807 -2.268 0.00 0.00 +0.075 S ATOM 21 O LIG 1 -0.303 0.398 -2.996 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -0.747 -2.086 -2.941 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.194 -0.440 -1.425 0.00 0.00 +0.112 A ATOM 24 C LIG 1 -3.403 -1.127 -1.657 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -3.526 -2.156 -2.753 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -4.520 -0.824 -0.826 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -5.826 -1.574 -0.982 0.00 0.00 +0.048 C ATOM 28 C LIG 1 -4.440 0.227 0.118 0.00 0.00 +0.125 A ATOM 29 C LIG 1 -3.244 0.921 0.290 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -2.128 0.589 -0.473 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 -5.574 0.472 0.846 0.00 0.00 -0.478 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.751 1.761 1.446 0.00 0.00 +0.278 C ATOM 33 C LIG 1 -5.385 1.669 2.925 0.00 0.00 +0.064 C BRANCH 32 34 ATOM 34 C LIG 1 -7.221 2.154 1.301 0.00 0.00 +0.346 C ATOM 35 O LIG 1 -8.110 1.540 0.732 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 -7.498 3.355 1.864 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 -8.452 3.485 1.672 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 0.176 -2.140 -0.012 0.00 0.00 +0.131 C BRANCH 38 39 ATOM 39 C LIG 1 0.774 -3.480 -0.440 0.00 0.00 +0.020 C BRANCH 39 41 ATOM 40 C LIG 1 0.948 -5.936 0.104 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.339 -4.601 0.506 0.00 0.00 -0.002 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 13