REMARK Name = BDB046311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.483 1.297 1.934 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.516 1.786 3.344 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.842 2.756 3.352 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.229 1.261 3.853 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.716 2.017 1.234 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.761 2.176 2.206 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.292 2.158 3.069 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.300 1.313 -0.006 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.298 0.179 0.316 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 3.693 0.739 0.646 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.418 -0.079 1.495 0.00 0.00 -0.315 N ATOM 12 H LIG 1 3.899 -0.756 2.039 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.156 1.748 0.124 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 5.746 0.275 1.954 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 6.771 -0.881 1.813 0.00 0.00 -0.019 C ATOM 16 C LIG 1 6.353 -2.021 2.775 0.00 0.00 +0.012 C ATOM 17 C LIG 1 8.149 -0.371 2.275 0.00 0.00 +0.012 C BRANCH 15 18 ATOM 18 C LIG 1 6.844 -1.485 0.374 0.00 0.00 +0.011 C BRANCH 18 19 ATOM 19 C LIG 1 7.695 -0.788 -0.716 0.00 0.00 -0.010 C ATOM 20 C LIG 1 7.207 0.600 -1.131 0.00 0.00 +0.003 C ATOM 21 C LIG 1 8.130 1.262 -2.162 0.00 0.00 +0.000 C ATOM 22 C LIG 1 8.912 0.271 -3.021 0.00 0.00 +0.000 C ATOM 23 C LIG 1 8.110 -0.996 -3.265 0.00 0.00 +0.000 C ATOM 24 C LIG 1 7.764 -1.713 -1.958 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 25 ATOM 25 C LIG 1 2.469 -0.869 -0.824 0.00 0.00 -0.005 C ATOM 26 C LIG 1 2.799 -0.247 -2.185 0.00 0.00 +0.008 C ATOM 27 C LIG 1 1.239 -1.770 -0.954 0.00 0.00 +0.008 C ENDBRANCH 9 25 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 -1.871 1.591 1.315 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 -2.292 0.776 0.068 0.00 0.00 -0.003 C BRANCH 29 30 ATOM 30 C LIG 1 -2.273 -0.766 0.296 0.00 0.00 -0.014 C ATOM 31 C LIG 1 -2.662 -1.557 -0.957 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -3.068 -1.269 1.504 0.00 0.00 +0.007 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 -3.578 1.360 -0.589 0.00 0.00 +0.039 C BRANCH 33 38 ATOM 34 C LIG 1 -7.071 0.393 0.637 0.00 0.00 +0.162 A ATOM 35 C LIG 1 -7.312 1.382 1.609 0.00 0.00 +0.162 A ATOM 36 C LIG 1 -6.336 2.350 1.862 0.00 0.00 +0.049 A ATOM 37 C LIG 1 -5.128 2.338 1.158 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -4.870 1.357 0.195 0.00 0.00 -0.043 A ATOM 39 C LIG 1 -5.863 0.403 -0.072 0.00 0.00 +0.053 A BRANCH 35 40 ATOM 40 O LIG 1 -8.526 1.315 2.247 0.00 0.00 -0.491 OA ATOM 41 C LIG 1 -8.802 2.289 3.243 0.00 0.00 +0.277 C ENDBRANCH 35 40 BRANCH 34 42 ATOM 42 O LIG 1 -8.082 -0.512 0.438 0.00 0.00 -0.488 OA BRANCH 42 43 ATOM 43 C LIG 1 -7.819 -1.706 -0.294 0.00 0.00 +0.231 C BRANCH 43 44 ATOM 44 C LIG 1 -8.167 -1.547 -1.770 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 -9.602 -1.077 -1.978 0.00 0.00 +0.163 C BRANCH 45 47 ATOM 46 C LIG 1 -11.178 -0.601 -3.664 0.00 0.00 +0.193 C ATOM 47 O LIG 1 -9.867 -1.073 -3.382 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 33 38 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 22