REMARK Name = BDB043336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.030 0.021 1.948 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.989 0.470 2.856 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.098 0.084 1.153 0.00 0.00 +0.230 C ATOM 4 O LIG 1 -0.053 -0.175 -0.049 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.385 0.483 1.919 0.00 0.00 +0.138 C ATOM 6 C LIG 1 -1.912 -0.704 2.722 0.00 0.00 +0.034 C BRANCH 5 7 ATOM 7 N LIG 1 -2.365 1.145 1.036 0.00 0.00 -0.295 NA ATOM 8 H LIG 1 -3.114 1.548 1.613 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 -3.048 0.259 0.052 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 C LIG 1 -4.370 -0.289 0.655 0.00 0.00 +0.233 C ATOM 11 N LIG 1 -4.999 -1.359 0.019 0.00 0.00 -0.296 N ATOM 12 C LIG 1 -4.292 -2.320 -0.837 0.00 0.00 +0.136 C ATOM 13 C LIG 1 -5.255 -3.087 -1.747 0.00 0.00 +0.179 C ATOM 14 O LIG 1 -6.311 -3.694 -0.992 0.00 0.00 -0.377 OA ATOM 15 C LIG 1 -7.070 -2.689 -0.304 0.00 0.00 +0.179 C ATOM 16 C LIG 1 -6.190 -1.908 0.673 0.00 0.00 +0.136 C ATOM 17 O LIG 1 -4.852 0.230 1.669 0.00 0.00 -0.274 OA ENDBRANCH 9 10 BRANCH 9 18 ATOM 18 C LIG 1 -3.320 1.022 -1.264 0.00 0.00 +0.063 C BRANCH 18 19 ATOM 19 C LIG 1 -4.230 2.226 -1.159 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -3.703 3.489 -0.853 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -4.540 4.601 -0.754 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.911 4.464 -0.959 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.447 3.213 -1.262 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.611 2.099 -1.362 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 7 9 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 2.376 -0.317 1.452 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 2.919 0.712 0.406 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 O LIG 1 2.370 0.507 -0.896 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 1.412 0.316 -0.783 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 2.735 2.185 0.851 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 O LIG 1 3.292 2.408 2.148 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 4.260 2.351 2.073 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.228 3.248 -0.155 0.00 0.00 +0.037 C BRANCH 32 34 ATOM 33 C LIG 1 5.661 2.478 -0.492 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.723 3.633 -0.152 0.00 0.00 -0.015 C ATOM 35 C LIG 1 4.948 4.777 -1.150 0.00 0.00 +0.007 C ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 2.400 -1.793 0.980 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 3.742 -2.538 1.185 0.00 0.00 -0.009 C ATOM 38 C LIG 1 3.552 -4.059 0.976 0.00 0.00 +0.003 C ATOM 39 C LIG 1 3.886 -4.492 -0.446 0.00 0.00 +0.000 C ATOM 40 C LIG 1 5.346 -4.203 -0.797 0.00 0.00 +0.000 C ATOM 41 C LIG 1 5.934 -3.030 -0.014 0.00 0.00 +0.000 C ATOM 42 C LIG 1 4.875 -1.980 0.302 0.00 0.00 +0.003 C ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 1 25 TORSDOF 15