REMARK Name = BDB050902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.532 1.785 -0.815 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.746 1.760 -1.807 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.561 1.674 0.099 0.00 0.00 +0.232 C ATOM 4 O LIG 1 1.370 1.595 1.310 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.958 1.511 -0.511 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 2.945 0.223 -1.254 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 2.042 -0.101 -1.607 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 3.891 -1.031 -0.663 0.00 0.00 +0.030 S ATOM 9 O LIG 1 5.191 -0.465 -0.378 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 3.724 -2.103 -1.616 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 3.075 -1.458 0.879 0.00 0.00 +0.189 C BRANCH 11 12 ATOM 12 C LIG 1 3.847 -2.516 1.661 0.00 0.00 +0.059 C BRANCH 12 13 ATOM 13 C LIG 1 3.619 -3.925 1.171 0.00 0.00 -0.046 A ATOM 14 C LIG 1 4.561 -4.546 0.341 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.346 -5.847 -0.123 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.191 -6.542 0.244 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.248 -5.933 1.070 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.456 -4.629 1.528 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 19 ATOM 19 C LIG 1 3.367 2.638 -1.470 0.00 0.00 +0.084 C BRANCH 19 20 ATOM 20 C LIG 1 3.688 3.906 -0.754 0.00 0.00 +0.037 A ATOM 21 N LIG 1 4.933 4.189 -0.249 0.00 0.00 -0.348 N ATOM 22 H LIG 1 5.752 3.593 -0.277 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 4.867 5.412 0.359 0.00 0.00 +0.196 A ATOM 24 N LIG 1 3.664 5.931 0.262 0.00 0.00 -0.244 NA ATOM 25 C LIG 1 2.922 5.001 -0.417 0.00 0.00 +0.133 A ENDBRANCH 19 20 ENDBRANCH 5 19 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.871 1.631 -0.427 0.00 0.00 +0.104 C BRANCH 26 27 ATOM 27 C LIG 1 -1.554 0.650 -1.414 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 O LIG 1 -0.663 -0.420 -1.791 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 -0.358 -0.848 -0.959 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -2.912 0.060 -0.960 0.00 0.00 +0.167 C BRANCH 30 31 ATOM 31 O LIG 1 -3.342 -0.935 -1.901 0.00 0.00 -0.388 OA ATOM 32 H LIG 1 -2.559 -1.165 -2.445 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -3.088 -0.448 0.467 0.00 0.00 +0.218 C BRANCH 33 34 ATOM 34 S LIG 1 -1.961 -1.698 1.070 0.00 0.00 +0.032 S ATOM 35 O LIG 1 -0.638 -1.503 0.512 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 -2.146 -1.775 2.503 0.00 0.00 -0.158 OA BRANCH 34 37 ATOM 37 N LIG 1 -2.594 -3.135 0.489 0.00 0.00 -0.194 NA ATOM 38 H LIG 1 -2.849 -3.768 1.253 0.00 0.00 +0.148 HD BRANCH 37 39 ATOM 39 C LIG 1 -1.976 -3.771 -0.682 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 C LIG 1 -2.907 -4.859 -1.227 0.00 0.00 +0.017 C BRANCH 40 42 ATOM 41 C LIG 1 -5.115 -5.394 -2.340 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -4.207 -4.292 -1.809 0.00 0.00 -0.002 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 43 ATOM 43 C LIG 1 -1.596 2.991 -0.402 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 -1.070 3.989 0.656 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -1.595 5.407 0.379 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -3.091 5.566 0.660 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -3.564 4.805 1.896 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -2.408 4.435 2.818 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -1.397 3.539 2.099 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 26 43 ENDBRANCH 1 26 TORSDOF 21