REMARK Name = BDB052074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.330 0.571 0.513 0.00 0.00 +0.117 A ATOM 2 S LIG 1 1.065 2.069 -0.283 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.629 1.757 -0.320 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.876 0.523 0.270 0.00 0.00 +0.088 A ATOM 5 N LIG 1 0.243 -0.126 0.772 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.529 2.772 -0.875 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -1.399 3.207 -2.199 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.274 4.166 -2.717 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.293 4.707 -1.928 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.428 4.277 -0.609 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.551 3.317 -0.087 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -4.071 5.630 -2.566 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.122 6.231 -1.829 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.645 6.906 -0.761 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -6.018 5.309 -1.417 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -5.764 7.112 -2.629 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.185 -0.091 0.423 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.531 -0.708 1.616 0.00 0.00 +0.123 A ATOM 19 N LIG 1 -3.732 -1.292 1.862 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 -4.654 -1.314 0.876 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -4.377 -0.719 -0.357 0.00 0.00 +0.044 A ATOM 22 C LIG 1 -3.139 -0.114 -0.589 0.00 0.00 +0.015 A BRANCH 20 23 ATOM 23 N LIG 1 -5.894 -1.894 1.123 0.00 0.00 -0.311 N ATOM 24 C LIG 1 -6.484 -2.759 0.085 0.00 0.00 +0.134 C ATOM 25 C LIG 1 -6.859 -4.135 0.663 0.00 0.00 +0.178 C ATOM 26 O LIG 1 -7.768 -4.066 1.771 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 -7.541 -2.929 2.619 0.00 0.00 +0.178 C ATOM 28 C LIG 1 -6.126 -2.339 2.508 0.00 0.00 +0.134 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 2.718 0.156 0.904 0.00 0.00 +0.291 C BRANCH 29 30 ATOM 30 O LIG 1 3.447 -0.092 -0.299 0.00 0.00 -0.485 OA BRANCH 30 36 ATOM 31 C LIG 1 7.520 -1.252 2.323 0.00 0.00 +0.047 C ATOM 32 C LIG 1 6.812 -0.990 1.021 0.00 0.00 -0.005 A ATOM 33 C LIG 1 7.502 -1.076 -0.201 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.816 -0.861 -1.397 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.458 -0.531 -1.376 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.767 -0.421 -0.170 0.00 0.00 +0.122 A ATOM 37 C LIG 1 5.445 -0.658 1.026 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 8.823 -1.435 -0.124 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 9.678 -1.004 -1.185 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 9.877 -2.095 -2.225 0.00 0.00 +0.343 C ATOM 41 O LIG 1 10.427 -1.921 -3.302 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 9.401 -3.302 -1.834 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 8.982 -3.234 -0.948 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 12