REMARK Name = BDB055231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.428 -2.269 -0.468 0.00 0.00 -0.310 N ATOM 2 H LIG 1 0.071 -3.088 -0.962 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.712 -1.690 -0.815 0.00 0.00 +0.216 C ATOM 4 O LIG 1 -1.544 -2.335 -1.446 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.877 -0.235 -0.408 0.00 0.00 +0.074 C ATOM 6 C LIG 1 -0.061 0.635 -1.361 0.00 0.00 +0.017 C BRANCH 5 7 ATOM 7 C LIG 1 -2.374 0.138 -0.363 0.00 0.00 +0.045 C BRANCH 7 8 ATOM 8 C LIG 1 -2.631 1.526 0.245 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 -2.381 2.502 -0.780 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 -2.437 3.381 -0.367 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -4.077 1.744 0.777 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -5.032 1.708 -0.331 0.00 0.00 -0.275 N ATOM 13 H LIG 1 -4.677 1.607 -1.274 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 -6.287 2.228 -0.245 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.801 2.652 0.778 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.848 2.213 -1.474 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.197 2.705 -1.681 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.218 1.885 -0.886 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.297 4.203 -1.368 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.462 2.499 -3.181 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -4.487 0.776 1.910 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -3.552 0.795 3.096 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -3.509 1.910 3.944 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -2.635 1.938 5.032 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.799 0.852 5.286 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.840 -0.265 4.454 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.713 -0.295 3.364 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.679 -2.980 -0.122 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.243 -2.443 1.225 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 3.140 -3.386 1.817 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 3.349 -3.065 2.712 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.802 -1.002 1.263 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 5.223 -1.452 0.589 0.00 0.00 +0.017 C ATOM 34 C LIG 1 4.142 -0.655 0.652 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 4.226 0.718 0.053 0.00 0.00 +0.240 C ATOM 36 N LIG 1 5.397 1.384 0.318 0.00 0.00 -0.311 N ATOM 37 H LIG 1 6.076 0.959 0.935 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.281 1.206 -0.554 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 5.587 2.773 -0.051 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 C LIG 1 5.083 3.737 1.035 0.00 0.00 -0.000 C ATOM 41 C LIG 1 5.141 5.177 0.525 0.00 0.00 +0.009 C ATOM 42 C LIG 1 5.897 3.606 2.325 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 2.616 -2.977 -1.347 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 3.727 -4.049 -1.339 0.00 0.00 -0.009 C ATOM 45 C LIG 1 3.181 -5.481 -1.540 0.00 0.00 +0.003 C ATOM 46 C LIG 1 3.377 -5.995 -2.962 0.00 0.00 +0.000 C ATOM 47 C LIG 1 4.854 -6.024 -3.356 0.00 0.00 +0.000 C ATOM 48 C LIG 1 5.669 -4.893 -2.730 0.00 0.00 +0.000 C ATOM 49 C LIG 1 4.796 -3.692 -2.392 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 20