REMARK Name = BDB045819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.256 1.094 0.103 0.00 0.00 -0.044 A ATOM 2 C LIG 1 1.714 0.059 0.875 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.381 -0.335 0.708 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.425 0.302 -0.235 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.113 1.336 -1.003 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.442 1.732 -0.838 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.697 1.507 0.278 0.00 0.00 +0.078 C BRANCH 7 8 ATOM 8 C LIG 1 4.717 0.519 -0.308 0.00 0.00 +0.231 C BRANCH 8 9 ATOM 9 C LIG 1 4.690 0.619 -1.836 0.00 0.00 +0.334 C ATOM 10 O LIG 1 5.364 1.354 -2.541 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 3.820 -0.244 -2.403 0.00 0.00 -0.479 OA ATOM 12 H LIG 1 3.891 -0.061 -3.363 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 O LIG 1 5.993 0.881 0.239 0.00 0.00 -0.362 OA BRANCH 13 15 ATOM 14 C LIG 1 8.353 0.664 0.064 0.00 0.00 +0.037 C ATOM 15 C LIG 1 7.025 -0.083 0.015 0.00 0.00 +0.113 C ATOM 16 C LIG 1 6.981 -1.156 1.099 0.00 0.00 +0.037 C ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O LIG 1 -1.736 0.019 -0.502 0.00 0.00 -0.484 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.346 -1.030 0.257 0.00 0.00 +0.308 C BRANCH 18 19 ATOM 19 C LIG 1 -3.772 -1.218 -0.137 0.00 0.00 +0.209 A ATOM 20 N LIG 1 -4.799 -0.500 0.431 0.00 0.00 -0.188 NA ATOM 21 C LIG 1 -5.853 -0.971 -0.200 0.00 0.00 +0.259 A ATOM 22 O LIG 1 -5.542 -1.949 -1.104 0.00 0.00 -0.333 OA ATOM 23 N LIG 1 -4.156 -2.117 -1.054 0.00 0.00 -0.057 NA BRANCH 21 24 ATOM 24 C LIG 1 -7.260 -0.610 -0.065 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -8.267 -1.237 -0.819 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -9.607 -0.867 -0.665 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -9.945 0.130 0.241 0.00 0.00 +0.123 A ATOM 28 F LIG 1 -11.228 0.482 0.387 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -8.969 0.766 0.998 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -7.630 0.397 0.844 0.00 0.00 +0.016 A ENDBRANCH 21 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 10