REMARK Name = BDB058322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.153 2.452 -0.530 0.00 0.00 +0.113 A ATOM 2 N LIG 1 0.673 1.421 -1.271 0.00 0.00 -0.292 N ATOM 3 C LIG 1 1.935 0.942 -0.983 0.00 0.00 +0.258 A ATOM 4 O LIG 1 2.523 0.103 -1.666 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.595 1.473 0.241 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.960 2.457 0.902 0.00 0.00 +0.055 A ATOM 7 N LIG 1 0.761 2.974 0.485 0.00 0.00 -0.238 NA ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.480 3.092 2.192 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.799 4.575 1.983 0.00 0.00 +0.014 C ATOM 10 C LIG 1 1.483 2.912 3.342 0.00 0.00 +0.014 C ENDBRANCH 6 8 BRANCH 1 11 ATOM 11 C LIG 1 -1.185 3.078 -0.903 0.00 0.00 +0.074 C BRANCH 11 12 ATOM 12 C LIG 1 -1.039 4.177 -1.959 0.00 0.00 +0.007 C BRANCH 12 14 ATOM 13 C LIG 1 -0.886 6.148 -0.335 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -0.257 5.417 -1.511 0.00 0.00 -0.003 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 C LIG 1 -0.038 0.771 -2.372 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 C LIG 1 -1.048 -0.269 -1.917 0.00 0.00 -0.028 A ATOM 17 C LIG 1 -2.250 -0.422 -2.624 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -3.187 -1.388 -2.241 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -2.947 -2.225 -1.142 0.00 0.00 -0.017 A ATOM 20 C LIG 1 -1.730 -2.095 -0.459 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -0.790 -1.135 -0.845 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 C LIG 1 -3.946 -3.213 -0.715 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -4.700 -3.112 0.476 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -5.583 -4.148 0.832 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -5.745 -5.266 0.015 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -5.022 -5.367 -1.167 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.132 -4.353 -1.525 0.00 0.00 +0.009 A BRANCH 23 28 ATOM 28 C LIG 1 -4.642 -1.967 1.415 0.00 0.00 +0.183 A ATOM 29 N LIG 1 -4.319 -0.729 1.019 0.00 0.00 -0.271 N ATOM 30 H LIG 1 -4.062 -0.388 0.110 0.00 0.00 +0.174 HD ATOM 31 C LIG 1 -4.387 0.060 2.099 0.00 0.00 +0.440 A ATOM 32 O LIG 1 -4.165 1.261 2.122 0.00 0.00 -0.221 OA ATOM 33 O LIG 1 -4.761 -0.705 3.173 0.00 0.00 -0.295 OA ATOM 34 N LIG 1 -4.930 -2.036 2.674 0.00 0.00 -0.054 NA ENDBRANCH 23 28 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 35 ATOM 35 C LIG 1 3.888 0.792 0.594 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 C LIG 1 3.611 -0.635 1.033 0.00 0.00 +0.312 C ATOM 37 O LIG 1 2.548 -1.047 1.481 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 4.744 -1.382 0.895 0.00 0.00 -0.464 OA BRANCH 38 39 ATOM 39 C LIG 1 4.617 -2.772 1.235 0.00 0.00 +0.235 C BRANCH 39 40 ATOM 40 C LIG 1 4.008 -3.576 0.078 0.00 0.00 +0.020 C ATOM 41 C LIG 1 3.848 -5.042 0.478 0.00 0.00 +0.010 C ATOM 42 C LIG 1 4.855 -3.458 -1.190 0.00 0.00 +0.010 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 13