REMARK Name = BDB033138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.023 1.607 0.089 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.055 2.560 -0.459 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.379 2.203 -0.044 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.542 0.686 0.156 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.010 0.200 0.196 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.940 0.311 1.626 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.503 0.213 1.631 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.373 -0.087 -0.786 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.839 0.263 -0.487 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.774 -0.345 2.558 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.142 -0.482 2.340 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.863 -1.152 3.310 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.319 -1.623 4.449 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.004 -1.411 4.583 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.205 -0.795 3.699 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.745 -0.024 1.198 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.638 1.009 1.377 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.953 0.861 0.923 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -7.885 1.891 1.076 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.469 3.087 1.645 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.347 4.088 1.784 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.154 3.268 2.067 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.231 2.228 1.931 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -7.400 -0.421 0.358 0.00 0.00 +0.250 C ATOM 25 N LIG 1 -7.438 -0.572 -1.031 0.00 0.00 -0.295 N ATOM 26 O LIG 1 -7.724 -1.282 1.171 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.846 -1.869 -1.609 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.306 -2.205 -1.300 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.910 -3.013 -1.213 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.958 0.447 -1.974 0.00 0.00 +0.105 C ATOM 31 C LIG 1 -5.538 0.176 -2.446 0.00 0.00 +0.024 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 32 ATOM 32 C LIG 1 3.407 2.101 -0.061 0.00 0.00 +0.116 C BRANCH 32 36 ATOM 33 C LIG 1 7.176 0.237 -0.171 0.00 0.00 +0.102 C ATOM 34 C LIG 1 5.882 0.132 -1.000 0.00 0.00 +0.180 C ATOM 35 O LIG 1 4.755 0.032 -0.126 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 4.491 1.230 0.629 0.00 0.00 +0.132 C ATOM 37 C LIG 1 5.771 2.050 0.879 0.00 0.00 +0.034 C ATOM 38 C LIG 1 6.974 1.133 1.062 0.00 0.00 +0.025 C BRANCH 33 39 ATOM 39 N LIG 1 7.573 -1.107 0.318 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 6.813 -1.650 0.739 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.544 -2.063 -0.667 0.00 0.00 +0.030 S ATOM 42 O LIG 1 8.362 -1.621 -2.031 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 8.285 -3.426 -0.260 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 10.172 -1.594 -0.090 0.00 0.00 +0.185 C BRANCH 44 46 ATOM 45 C LIG 1 11.549 -2.225 -2.140 0.00 0.00 +0.005 C ATOM 46 C LIG 1 11.285 -2.466 -0.661 0.00 0.00 +0.021 C ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 12