REMARK Name = BDB050854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.675 0.892 1.026 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.102 0.472 1.353 0.00 0.00 +0.219 C ATOM 3 N LIG 1 1.919 0.172 0.745 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.835 -0.640 0.138 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 3.252 1.374 2.165 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 5.576 -0.232 1.599 0.00 0.00 +0.156 C ATOM 7 C LIG 1 5.408 0.319 0.207 0.00 0.00 +0.058 C ATOM 8 C LIG 1 4.241 -0.363 0.912 0.00 0.00 +0.109 C BRANCH 7 9 ATOM 9 C LIG 1 6.000 -0.281 -1.044 0.00 0.00 -0.042 A ATOM 10 C LIG 1 5.186 -0.743 -2.094 0.00 0.00 +0.004 A ATOM 11 C LIG 1 5.735 -1.268 -3.267 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.117 -1.332 -3.421 0.00 0.00 +0.000 A ATOM 13 C LIG 1 7.945 -0.866 -2.405 0.00 0.00 +0.000 A ATOM 14 C LIG 1 7.390 -0.340 -1.236 0.00 0.00 +0.004 A ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 S LIG 1 6.434 -1.807 1.825 0.00 0.00 -0.006 S ATOM 16 O LIG 1 5.874 -2.781 0.910 0.00 0.00 -0.170 OA ATOM 17 O LIG 1 7.849 -1.491 1.823 0.00 0.00 -0.170 OA BRANCH 15 19 ATOM 18 C LIG 1 6.525 -1.701 4.504 0.00 0.00 +0.028 C ATOM 19 C LIG 1 5.944 -2.257 3.433 0.00 0.00 +0.127 C ENDBRANCH 15 19 ENDBRANCH 6 15 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.486 0.013 0.514 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -1.748 0.523 0.701 0.00 0.00 -0.308 N ATOM 22 H LIG 1 -1.859 1.508 0.901 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -0.279 -1.104 0.038 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.969 -0.173 0.278 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 -3.378 0.261 -1.168 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -3.189 1.676 -1.311 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -2.220 1.828 -1.384 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.660 -0.535 -2.289 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 -2.947 -1.927 -2.198 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -3.911 -2.044 -2.191 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -2.918 -0.016 -3.721 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -4.198 -0.405 -4.495 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -4.179 -1.843 -5.017 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -5.497 -0.116 -3.751 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -4.110 0.171 1.270 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -4.094 -0.634 2.594 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -2.875 -0.395 3.498 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.859 1.004 4.109 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.143 1.285 4.884 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -5.390 1.033 4.043 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -5.377 -0.356 3.404 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 21 24 ENDBRANCH 1 20 BRANCH 1 42 ATOM 42 C LIG 1 0.671 2.314 0.451 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 C LIG 1 0.766 2.361 -1.042 0.00 0.00 +0.051 A ATOM 44 N LIG 1 -0.401 2.290 -1.793 0.00 0.00 -0.252 NA ATOM 45 C LIG 1 -0.095 2.387 -3.071 0.00 0.00 +0.156 A ATOM 46 S LIG 1 1.570 2.513 -3.453 0.00 0.00 -0.084 S ATOM 47 C LIG 1 1.930 2.478 -1.780 0.00 0.00 +0.070 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17