REMARK Name = BDB033228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.203 -1.604 -1.757 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.855 -2.078 -1.915 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.472 -1.137 -0.746 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.816 -0.343 -0.939 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.026 -1.245 -0.675 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.974 -1.825 0.674 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.742 -2.607 0.874 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.510 -1.758 0.653 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.765 -0.382 -1.132 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.435 -1.083 -2.609 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.197 -1.702 -2.754 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.926 -2.462 -3.841 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.875 -2.545 -4.785 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.077 -1.956 -4.753 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.328 -1.226 -3.651 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.791 -0.316 -1.538 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.449 -0.122 0.728 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.202 -0.948 -0.380 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.396 -2.329 -0.244 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.799 -2.865 0.983 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.004 -2.027 2.073 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.378 -2.552 3.247 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.827 -0.657 1.964 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.313 2.170 0.331 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -5.234 1.332 0.646 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.101 1.736 0.897 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.738 4.413 -0.739 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.072 3.629 0.392 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.479 4.184 1.759 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.696 1.682 0.117 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -8.034 1.345 -1.335 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -9.380 1.420 -1.508 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.691 0.062 -1.614 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.153 -2.667 0.982 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.523 -1.941 0.989 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.536 -0.918 1.986 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.661 -0.040 1.847 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.991 -0.778 1.589 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.873 -2.259 1.948 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.658 -2.931 1.298 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.366 -0.652 0.154 0.00 0.00 -0.183 NA ATOM 42 H LIG 1 7.148 -1.442 -0.449 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.906 -0.051 -0.187 0.00 0.00 +0.078 S ATOM 44 O LIG 1 9.857 -0.748 0.653 0.00 0.00 -0.152 OA ATOM 45 O LIG 1 9.039 -0.037 -1.627 0.00 0.00 -0.152 OA BRANCH 43 46 ATOM 46 C LIG 1 9.021 1.627 0.296 0.00 0.00 +0.215 A ATOM 47 N LIG 1 8.088 2.271 1.026 0.00 0.00 -0.151 NA ATOM 48 N LIG 1 8.587 3.515 1.147 0.00 0.00 -0.273 N ATOM 49 C LIG 1 7.833 4.522 1.859 0.00 0.00 +0.172 C ATOM 50 C LIG 1 9.796 3.682 0.537 0.00 0.00 +0.110 A ATOM 51 C LIG 1 10.110 2.469 -0.031 0.00 0.00 +0.070 A ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12