REMARK Name = BDB050891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.173 -1.849 0.523 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.066 -2.655 -0.082 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.346 -0.764 0.322 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.570 0.341 0.818 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.875 -1.024 -0.593 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -1.729 0.161 -0.525 0.00 0.00 -0.304 N ATOM 7 H LIG 1 -1.276 0.970 -0.105 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -3.092 0.064 -0.439 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -3.682 -1.018 -0.463 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.893 1.366 -0.446 0.00 0.00 +0.100 C BRANCH 10 11 ATOM 11 C LIG 1 -3.084 2.673 -0.527 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 C LIG 1 -3.919 3.847 -0.993 0.00 0.00 -0.047 A ATOM 13 C LIG 1 -4.248 3.977 -2.350 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -5.039 5.038 -2.793 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.513 5.978 -1.885 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.186 5.865 -0.535 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.389 4.807 -0.091 0.00 0.00 +0.003 A ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -4.960 1.322 0.657 0.00 0.00 +0.179 C BRANCH 18 19 ATOM 19 S LIG 1 -4.297 1.394 2.320 0.00 0.00 -0.025 S ATOM 20 O LIG 1 -3.943 2.778 2.581 0.00 0.00 -0.174 OA ATOM 21 O LIG 1 -3.287 0.364 2.455 0.00 0.00 -0.174 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.691 0.971 3.433 0.00 0.00 +0.079 C ATOM 23 C LIG 1 -6.093 -0.498 3.257 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -5.223 1.196 4.881 0.00 0.00 +0.035 C ATOM 25 C LIG 1 -6.891 1.883 3.144 0.00 0.00 +0.035 C ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -0.400 -1.312 -2.032 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 -1.507 -1.747 -3.014 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -2.097 -0.560 -3.778 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -0.944 -2.751 -4.027 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 2.441 -1.729 1.240 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 2.931 -3.115 1.714 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 1.970 -3.836 2.685 0.00 0.00 -0.009 C ATOM 33 C LIG 1 1.760 -3.049 3.993 0.00 0.00 +0.003 C ATOM 34 C LIG 1 1.382 -3.929 5.191 0.00 0.00 +0.000 C ATOM 35 C LIG 1 0.631 -5.180 4.764 0.00 0.00 +0.000 C ATOM 36 C LIG 1 1.472 -6.051 3.829 0.00 0.00 +0.000 C ATOM 37 C LIG 1 2.473 -5.254 2.985 0.00 0.00 +0.003 C ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 C LIG 1 3.511 -0.961 0.400 0.00 0.00 +0.165 C BRANCH 38 39 ATOM 39 O LIG 1 4.585 -0.541 1.249 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 4.271 0.256 1.720 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 4.113 -1.763 -0.779 0.00 0.00 +0.167 C BRANCH 41 42 ATOM 42 O LIG 1 3.099 -2.290 -1.645 0.00 0.00 -0.388 OA ATOM 43 H LIG 1 2.722 -1.535 -2.148 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 5.177 -1.006 -1.586 0.00 0.00 +0.218 C BRANCH 44 45 ATOM 45 S LIG 1 4.540 0.522 -2.252 0.00 0.00 +0.032 S ATOM 46 O LIG 1 3.253 0.219 -2.852 0.00 0.00 -0.158 OA ATOM 47 O LIG 1 4.691 1.582 -1.284 0.00 0.00 -0.158 OA BRANCH 45 48 ATOM 48 N LIG 1 5.566 0.829 -3.521 0.00 0.00 -0.194 NA ATOM 49 H LIG 1 5.239 0.592 -4.456 0.00 0.00 +0.148 HD BRANCH 48 50 ATOM 50 C LIG 1 6.953 1.228 -3.314 0.00 0.00 +0.105 C BRANCH 50 51 ATOM 51 C LIG 1 7.232 2.534 -4.060 0.00 0.00 +0.017 C BRANCH 51 53 ATOM 52 C LIG 1 6.829 5.023 -4.169 0.00 0.00 +0.004 C ATOM 53 C LIG 1 6.544 3.737 -3.411 0.00 0.00 -0.002 C ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 30 38 ENDBRANCH 1 30 TORSDOF 23