REMARK Name = BDB021645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.089 1.012 0.686 0.00 0.00 +0.218 A ATOM 2 N LIG 1 -2.475 0.068 -0.055 0.00 0.00 -0.177 NA ATOM 3 C LIG 1 -1.229 0.354 -0.494 0.00 0.00 +0.231 A ATOM 4 O LIG 1 -0.708 -0.579 -1.344 0.00 0.00 -0.468 OA ATOM 5 C LIG 1 0.397 -1.332 -0.812 0.00 0.00 +0.122 C ATOM 6 C LIG 1 1.409 -0.499 0.014 0.00 0.00 +0.155 C ATOM 7 N LIG 1 1.735 0.782 -0.613 0.00 0.00 -0.291 N ATOM 8 C LIG 1 0.801 1.816 -0.694 0.00 0.00 +0.252 C ATOM 9 O LIG 1 1.053 2.946 -1.103 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.107 -1.923 -2.041 0.00 0.00 +0.057 C ATOM 11 C LIG 1 -0.150 -2.488 0.039 0.00 0.00 +0.057 C ATOM 12 C LIG 1 -0.568 1.544 -0.219 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -1.235 2.508 0.538 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -2.519 2.237 1.002 0.00 0.00 +0.068 A ENDROOT BRANCH 1 15 ATOM 15 O LIG 1 -4.364 0.796 1.169 0.00 0.00 -0.473 OA BRANCH 15 19 ATOM 16 N LIG 1 -7.839 -0.958 0.162 0.00 0.00 -0.300 NA ATOM 17 C LIG 1 -6.730 -1.333 -0.732 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -5.512 -0.428 -0.595 0.00 0.00 +0.060 C ATOM 19 C LIG 1 -4.941 -0.478 0.829 0.00 0.00 +0.178 C ATOM 20 C LIG 1 -6.035 -0.769 1.866 0.00 0.00 +0.060 C ATOM 21 C LIG 1 -7.393 -0.266 1.382 0.00 0.00 +0.088 C BRANCH 16 22 ATOM 22 C LIG 1 -8.880 -0.201 -0.555 0.00 0.00 +0.115 C BRANCH 22 24 ATOM 23 C LIG 1 -10.892 -1.226 0.637 0.00 0.00 +0.039 C ATOM 24 C LIG 1 -10.183 0.061 0.237 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 O LIG 1 -11.088 0.823 -0.569 0.00 0.00 -0.391 OA ATOM 26 H LIG 1 -10.659 1.674 -0.762 0.00 0.00 +0.210 HD ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 15 19 ENDBRANCH 1 15 BRANCH 7 27 ATOM 27 C LIG 1 3.142 1.073 -0.916 0.00 0.00 +0.140 C BRANCH 27 28 ATOM 28 C LIG 1 4.010 1.285 0.345 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 O LIG 1 3.478 2.355 1.138 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 4.063 2.481 1.904 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 5.474 1.611 -0.036 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 N LIG 1 6.177 0.541 -0.764 0.00 0.00 -0.295 NA ATOM 33 C LIG 1 7.454 1.026 -1.328 0.00 0.00 +0.120 C ATOM 34 C LIG 1 8.672 0.719 -0.489 0.00 0.00 -0.030 A ATOM 35 C LIG 1 8.776 -0.568 0.065 0.00 0.00 -0.042 A ATOM 36 C LIG 1 9.921 -0.941 0.771 0.00 0.00 +0.004 A ATOM 37 C LIG 1 10.956 -0.021 0.940 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.854 1.261 0.398 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.609 -1.492 -0.153 0.00 0.00 +0.051 C ATOM 40 C LIG 1 9.717 1.631 -0.323 0.00 0.00 +0.005 A ATOM 41 C LIG 1 6.311 -0.690 0.049 0.00 0.00 +0.089 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 10