REMARK Name = BDB044762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.100 -1.132 -0.748 0.00 0.00 +0.243 C ATOM 2 N LIG 1 -1.206 -0.828 -0.419 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.499 -0.949 0.539 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.586 -0.837 -1.837 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.150 -0.286 -1.389 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -3.592 -0.810 -1.168 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -4.338 -0.419 0.132 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -3.870 -1.252 1.347 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -4.990 -1.539 2.340 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -6.127 -2.329 1.694 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.381 -1.940 0.237 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.867 -0.539 -0.073 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -1.999 1.238 -1.700 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 O LIG 1 -3.258 1.875 -1.996 0.00 0.00 -0.387 OA ATOM 15 H LIG 1 -3.744 2.006 -1.165 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -1.206 2.134 -0.713 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 O LIG 1 -1.200 3.463 -1.261 0.00 0.00 -0.389 OA ATOM 18 H LIG 1 -1.990 3.534 -1.832 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 -1.789 2.213 0.706 0.00 0.00 +0.037 C BRANCH 19 20 ATOM 20 C LIG 1 -0.930 2.936 1.770 0.00 0.00 -0.015 C ATOM 21 C LIG 1 -0.827 4.444 1.547 0.00 0.00 +0.007 C ATOM 22 C LIG 1 0.461 2.319 1.923 0.00 0.00 +0.007 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 23 ATOM 23 C LIG 1 0.905 -1.827 0.369 0.00 0.00 +0.213 C BRANCH 23 24 ATOM 24 O LIG 1 2.167 -2.268 -0.098 0.00 0.00 -0.295 OA BRANCH 24 25 ATOM 25 P LIG 1 3.475 -1.410 0.273 0.00 0.00 +0.334 P ATOM 26 O LIG 1 3.550 -1.036 1.722 0.00 0.00 -0.258 OA BRANCH 25 27 ATOM 27 O LIG 1 4.662 -2.392 -0.209 0.00 0.00 -0.308 OA BRANCH 27 28 ATOM 28 C LIG 1 4.923 -3.526 0.600 0.00 0.00 +0.167 C ATOM 29 C LIG 1 5.897 -4.428 -0.129 0.00 0.00 +0.034 C ENDBRANCH 27 28 ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 3.533 -0.052 -0.885 0.00 0.00 +0.128 C BRANCH 30 31 ATOM 31 C LIG 1 4.864 0.695 -0.847 0.00 0.00 +0.017 C BRANCH 31 32 ATOM 32 C LIG 1 4.930 1.862 -1.832 0.00 0.00 +0.036 C BRANCH 32 33 ATOM 33 C LIG 1 4.116 3.053 -1.393 0.00 0.00 -0.047 A ATOM 34 C LIG 1 4.603 3.912 -0.397 0.00 0.00 +0.003 A ATOM 35 C LIG 1 3.851 5.010 0.021 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.605 5.259 -0.551 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.111 4.410 -1.539 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.861 3.310 -1.958 0.00 0.00 +0.003 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 39 ATOM 39 C LIG 1 0.182 -3.031 0.993 0.00 0.00 +0.041 C BRANCH 39 41 ATOM 40 C LIG 1 0.756 -4.798 -0.787 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -0.329 -4.102 0.018 0.00 0.00 -0.000 C ENDBRANCH 39 41 ENDBRANCH 23 39 ENDBRANCH 1 23 TORSDOF 20