REMARK Name = BDB053585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 0.307 -0.478 0.00 0.00 +0.119 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.660 -0.008 -0.599 0.00 0.00 +0.172 C ATOM 3 O LIG 1 0.805 -1.454 -0.531 0.00 0.00 -0.370 OA ATOM 4 C LIG 1 2.071 -1.911 -0.044 0.00 0.00 +0.179 C ATOM 5 C LIG 1 3.216 -0.934 -0.310 0.00 0.00 +0.136 C ATOM 6 N LIG 1 2.956 0.356 0.326 0.00 0.00 -0.296 N ATOM 7 C LIG 1 3.885 1.228 0.854 0.00 0.00 +0.219 C ATOM 8 O LIG 1 3.514 2.252 1.442 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 1.529 0.694 0.468 0.00 0.00 +0.142 C BRANCH 7 10 ATOM 10 C LIG 1 5.388 0.987 0.747 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.963 0.830 -0.658 0.00 0.00 +0.045 C ATOM 12 C LIG 1 7.323 0.203 -0.380 0.00 0.00 +0.132 C ATOM 13 C LIG 1 7.031 -0.835 0.724 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.952 -0.168 1.589 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 6.538 -2.099 0.157 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 6.761 -2.860 0.797 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 7.099 -2.272 -0.686 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 7.884 -0.402 -1.538 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 7.926 0.282 -2.229 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 21 ATOM 20 C LIG 1 -2.470 -1.400 -1.730 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -1.608 -0.271 -1.724 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -1.372 0.381 -2.966 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.969 -0.034 -4.157 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -2.821 -1.124 -4.149 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -3.059 -1.792 -2.954 0.00 0.00 +0.131 A ATOM 26 F LIG 1 -3.883 -2.853 -2.992 0.00 0.00 -0.205 F BRANCH 20 29 ATOM 27 C LIG 1 -4.176 -2.664 1.412 0.00 0.00 -0.047 A ATOM 28 C LIG 1 -3.863 -1.883 0.289 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -2.791 -2.219 -0.553 0.00 0.00 -0.015 A ATOM 30 C LIG 1 -2.047 -3.374 -0.265 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -2.356 -4.162 0.844 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.416 -3.809 1.678 0.00 0.00 +0.003 A BRANCH 27 34 ATOM 33 C LIG 1 -6.638 -2.906 1.820 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -5.334 -2.289 2.301 0.00 0.00 +0.032 C ENDBRANCH 27 34 ENDBRANCH 20 29 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 O LIG 1 -1.313 -0.262 0.762 0.00 0.00 -0.381 OA ATOM 36 H LIG 1 -0.976 -1.179 0.766 0.00 0.00 +0.211 HD ENDBRANCH 1 35 BRANCH 1 37 ATOM 37 C LIG 1 -1.169 1.831 -0.320 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -2.666 2.170 -0.196 0.00 0.00 +0.005 C BRANCH 38 39 ATOM 39 C LIG 1 -2.941 3.673 -0.100 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -2.410 4.316 1.180 0.00 0.00 +0.159 C BRANCH 40 41 ATOM 41 O LIG 1 -2.733 5.708 1.216 0.00 0.00 -0.383 OA ATOM 42 C LIG 1 -4.027 5.966 1.744 0.00 0.00 +0.193 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 13