REMARK Name = BDB058323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.112 1.189 1.938 0.00 0.00 +0.161 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.621 1.176 -0.055 0.00 0.00 +0.113 A ATOM 3 N LIG 1 -1.296 0.738 1.205 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -2.106 -0.183 1.840 0.00 0.00 +0.258 A ATOM 5 O LIG 1 -1.944 -0.555 3.003 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 -3.233 -0.746 1.050 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -3.417 -0.264 -0.192 0.00 0.00 +0.055 A ATOM 8 N LIG 1 -2.635 0.730 -0.724 0.00 0.00 -0.238 NA BRANCH 7 9 ATOM 9 C LIG 1 -4.495 -0.772 -1.149 0.00 0.00 +0.032 C ATOM 10 C LIG 1 -5.570 0.295 -1.371 0.00 0.00 +0.014 C ATOM 11 C LIG 1 -3.897 -1.222 -2.487 0.00 0.00 +0.014 C ENDBRANCH 7 9 BRANCH 2 12 ATOM 12 C LIG 1 -0.806 2.274 -0.727 0.00 0.00 +0.074 C BRANCH 12 13 ATOM 13 C LIG 1 -1.272 3.674 -0.319 0.00 0.00 +0.007 C BRANCH 13 15 ATOM 14 C LIG 1 -3.000 5.488 -0.600 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -2.611 4.061 -0.954 0.00 0.00 -0.003 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 6 16 ATOM 16 C LIG 1 -4.019 -1.816 1.755 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 C LIG 1 -3.214 -3.100 1.828 0.00 0.00 +0.311 C ATOM 18 O LIG 1 -2.225 -3.366 1.158 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.797 -3.949 2.725 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 -3.112 -5.193 2.875 0.00 0.00 +0.280 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 1.176 0.517 1.502 0.00 0.00 -0.028 A ATOM 22 C LIG 1 2.372 1.250 1.511 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.578 0.659 1.120 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.622 -0.682 0.713 0.00 0.00 -0.017 A ATOM 25 C LIG 1 2.431 -1.421 0.736 0.00 0.00 +0.009 A ATOM 26 C LIG 1 1.226 -0.834 1.133 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 4.886 -1.306 0.295 0.00 0.00 -0.007 A ATOM 28 C LIG 1 5.572 -0.961 -0.889 0.00 0.00 +0.028 A ATOM 29 C LIG 1 6.798 -1.571 -1.208 0.00 0.00 +0.012 A ATOM 30 C LIG 1 7.353 -2.526 -0.358 0.00 0.00 +0.001 A ATOM 31 C LIG 1 6.689 -2.879 0.812 0.00 0.00 +0.001 A ATOM 32 C LIG 1 5.470 -2.276 1.133 0.00 0.00 +0.009 A BRANCH 28 33 ATOM 33 C LIG 1 5.029 0.021 -1.839 0.00 0.00 +0.183 A ATOM 34 N LIG 1 5.833 0.958 -2.361 0.00 0.00 -0.271 N ATOM 35 H LIG 1 6.799 1.152 -2.166 0.00 0.00 +0.174 HD ATOM 36 C LIG 1 5.066 1.721 -3.155 0.00 0.00 +0.440 A ATOM 37 O LIG 1 5.441 2.705 -3.772 0.00 0.00 -0.221 OA ATOM 38 O LIG 1 3.791 1.216 -3.147 0.00 0.00 -0.295 OA ATOM 39 N LIG 1 3.811 0.095 -2.257 0.00 0.00 -0.054 NA ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 11