REMARK Name = BDB033200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.826 -1.806 -0.997 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.434 -2.104 -1.202 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.188 -1.555 0.230 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.825 -0.060 0.275 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.263 0.212 1.314 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.449 -0.593 1.024 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.181 -2.033 0.915 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.286 -2.417 1.110 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.696 -1.858 0.430 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.209 -2.249 -1.363 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.877 -2.347 -1.772 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.537 -2.940 -2.941 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.533 -3.429 -3.691 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.836 -3.391 -3.393 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.145 -2.780 -2.232 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.490 -1.606 -0.183 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.634 -0.587 0.188 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.762 -1.675 0.323 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -7.147 -2.796 1.063 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -8.426 -2.841 1.621 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -9.299 -1.769 1.441 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -10.526 -1.829 1.974 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.921 -0.642 0.724 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.383 1.536 -0.106 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -7.253 0.574 -0.630 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.739 0.612 -1.758 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.864 2.552 -1.046 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.794 3.962 -0.459 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.507 2.116 -1.606 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -6.767 2.119 2.279 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.835 1.485 1.258 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.565 -0.275 1.934 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.952 -0.767 1.437 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.282 -0.055 0.232 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.659 -0.152 -0.112 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.525 0.636 0.888 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.858 0.691 2.269 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.026 -0.561 2.524 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.854 -0.017 0.979 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 7.909 -0.807 1.624 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.217 0.970 1.169 0.00 0.00 +0.060 S ATOM 42 O LIG 1 8.882 1.892 2.235 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 10.314 0.042 1.349 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.422 1.834 -0.346 0.00 0.00 +0.124 A ATOM 45 C LIG 1 9.586 1.175 -1.647 0.00 0.00 -0.018 A ATOM 46 C LIG 1 9.619 -0.323 -1.745 0.00 0.00 +0.046 C ATOM 47 C LIG 1 9.726 1.931 -2.755 0.00 0.00 +0.075 A ATOM 48 C LIG 1 9.723 3.414 -2.676 0.00 0.00 +0.249 A ATOM 49 O LIG 1 9.845 4.106 -3.678 0.00 0.00 -0.268 OA ATOM 50 N LIG 1 9.577 3.938 -1.417 0.00 0.00 -0.327 N ATOM 51 H LIG 1 9.582 4.951 -1.360 0.00 0.00 +0.168 HD ATOM 52 C LIG 1 9.432 3.178 -0.281 0.00 0.00 +0.114 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11