REMARK Name = BDB050887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.126 -0.105 -1.606 0.00 0.00 +0.161 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 2.216 0.701 -2.068 0.00 0.00 -0.388 OA ATOM 3 H LIG 1 2.517 1.285 -1.335 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.186 0.715 -1.362 0.00 0.00 +0.085 C BRANCH 4 5 ATOM 5 N LIG 1 -1.316 -0.087 -0.882 0.00 0.00 -0.311 NA ATOM 6 H LIG 1 -1.157 -0.476 0.042 0.00 0.00 +0.122 HD BRANCH 5 7 ATOM 7 C LIG 1 -1.789 -1.097 -1.822 0.00 0.00 +0.081 C BRANCH 7 8 ATOM 8 C LIG 1 -3.162 -1.647 -1.412 0.00 0.00 +0.015 C BRANCH 8 9 ATOM 9 C LIG 1 -3.159 -2.363 -0.055 0.00 0.00 +0.004 C BRANCH 9 10 ATOM 10 C LIG 1 -4.483 -3.058 0.323 0.00 0.00 -0.017 C ATOM 11 C LIG 1 -5.668 -2.091 0.345 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -4.787 -4.258 -0.574 0.00 0.00 +0.007 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 4 5 BRANCH 4 13 ATOM 13 C LIG 1 0.003 1.967 -0.470 0.00 0.00 +0.025 C BRANCH 13 14 ATOM 14 C LIG 1 -1.180 2.956 -0.318 0.00 0.00 -0.009 C ATOM 15 C LIG 1 -2.241 2.498 0.697 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -3.307 3.572 0.905 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -3.950 3.989 -0.415 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -2.909 4.419 -1.445 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.836 3.349 -1.649 0.00 0.00 +0.003 C ENDBRANCH 13 14 ENDBRANCH 4 13 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 1.630 -1.107 -0.532 0.00 0.00 +0.167 C BRANCH 20 21 ATOM 21 O LIG 1 2.885 -1.671 -0.966 0.00 0.00 -0.388 OA ATOM 22 H LIG 1 3.086 -1.252 -1.831 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 1.742 -0.690 0.926 0.00 0.00 +0.218 C BRANCH 23 24 ATOM 24 S LIG 1 3.041 0.476 1.287 0.00 0.00 +0.032 S ATOM 25 O LIG 1 3.023 1.502 0.267 0.00 0.00 -0.158 OA ATOM 26 O LIG 1 2.952 0.820 2.689 0.00 0.00 -0.158 OA BRANCH 24 27 ATOM 27 N LIG 1 4.437 -0.428 1.047 0.00 0.00 -0.194 NA ATOM 28 H LIG 1 4.431 -0.847 0.111 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 4.829 -1.382 2.099 0.00 0.00 +0.105 C BRANCH 29 30 ATOM 30 C LIG 1 6.220 -1.940 1.792 0.00 0.00 +0.017 C BRANCH 30 32 ATOM 31 C LIG 1 7.562 -0.191 3.080 0.00 0.00 +0.004 C ATOM 32 C LIG 1 7.339 -0.893 1.750 0.00 0.00 -0.002 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 17