REMARK Name = BDB011870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.360 0.206 -0.178 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -2.356 1.716 -0.017 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -3.693 2.437 -0.225 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.240 2.274 -0.807 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.184 2.461 -2.195 0.00 0.00 +0.217 C ATOM 6 O LIG 1 -0.142 2.745 -2.795 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -2.442 2.312 -3.004 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.020 2.382 -0.077 0.00 0.00 +0.059 A ATOM 9 C LIG 1 0.498 1.358 0.750 0.00 0.00 +0.058 A ATOM 10 C LIG 1 1.670 1.689 1.475 0.00 0.00 +0.026 A ATOM 11 C LIG 1 2.329 2.919 1.353 0.00 0.00 +0.021 A ATOM 12 C LIG 1 1.831 3.886 0.496 0.00 0.00 +0.054 A ATOM 13 N LIG 1 -0.022 0.006 0.890 0.00 0.00 -0.264 N ATOM 14 C LIG 1 0.659 3.619 -0.204 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -1.336 -0.447 0.761 0.00 0.00 +0.242 C ATOM 16 O LIG 1 -1.700 -1.462 1.385 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 -4.585 -0.755 -0.819 0.00 0.00 +0.230 C ATOM 18 N LIG 1 -3.656 -0.408 0.134 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -3.744 -0.902 1.023 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -4.491 -0.410 -1.993 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -5.717 -1.665 -0.276 0.00 0.00 +0.137 C ATOM 22 C LIG 1 -6.948 -1.567 -1.174 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 -6.745 -2.322 1.841 0.00 0.00 +0.101 C ATOM 24 N LIG 1 -6.004 -1.290 1.131 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 -6.538 -0.419 1.137 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 12 26 ATOM 26 C LIG 1 2.494 5.148 0.356 0.00 0.00 +0.099 C ATOM 27 N LIG 1 3.033 6.172 0.266 0.00 0.00 -0.191 NA ENDBRANCH 12 26 BRANCH 13 28 ATOM 28 C LIG 1 0.918 -1.069 1.293 0.00 0.00 +0.152 C BRANCH 28 29 ATOM 29 C LIG 1 2.152 -1.218 0.413 0.00 0.00 +0.012 A ATOM 30 C LIG 1 2.073 -1.275 -0.989 0.00 0.00 +0.125 A ATOM 31 C LIG 1 3.240 -1.441 -1.738 0.00 0.00 +0.046 A ATOM 32 C LIG 1 4.484 -1.544 -1.106 0.00 0.00 +0.012 A ATOM 33 C LIG 1 4.595 -1.501 0.289 0.00 0.00 -0.015 A ATOM 34 C LIG 1 3.413 -1.349 1.032 0.00 0.00 +0.017 A BRANCH 33 35 ATOM 35 C LIG 1 5.904 -1.608 0.955 0.00 0.00 +0.017 A ATOM 36 C LIG 1 6.792 -2.660 0.680 0.00 0.00 +0.131 A ATOM 37 F LIG 1 6.458 -3.614 -0.203 0.00 0.00 -0.205 F ATOM 38 C LIG 1 8.031 -2.760 1.312 0.00 0.00 +0.039 A ATOM 39 C LIG 1 8.415 -1.797 2.241 0.00 0.00 +0.003 A ATOM 40 C LIG 1 7.557 -0.738 2.531 0.00 0.00 +0.001 A ATOM 41 C LIG 1 6.315 -0.645 1.895 0.00 0.00 +0.011 A ENDBRANCH 33 35 BRANCH 30 42 ATOM 42 O LIG 1 0.821 -1.208 -1.545 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 0.756 -0.721 -2.882 0.00 0.00 +0.277 C ENDBRANCH 30 42 ENDBRANCH 28 29 ENDBRANCH 13 28 TORSDOF 8