REMARK Name = BDB000387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.391 -0.677 1.167 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.132 0.590 1.115 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.490 1.368 0.977 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.587 0.762 2.012 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.361 -1.870 1.444 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 0.595 -3.036 1.755 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.109 -2.862 2.579 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.305 -2.190 0.272 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.555 -3.001 0.678 0.00 0.00 +0.074 C ATOM 10 C LIG 1 3.224 -4.396 1.206 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 4.507 -3.104 -0.515 0.00 0.00 +0.216 C ATOM 12 N LIG 1 5.136 -1.915 -0.826 0.00 0.00 -0.315 N ATOM 13 H LIG 1 4.825 -1.065 -0.375 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.702 -4.143 -1.136 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 5.995 -1.779 -1.986 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.349 -2.478 -1.835 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 8.134 -2.069 -0.590 0.00 0.00 +0.097 C BRANCH 17 18 ATOM 18 C LIG 1 8.583 -0.622 -0.602 0.00 0.00 +0.213 C ATOM 19 N LIG 1 9.194 -0.241 0.573 0.00 0.00 -0.313 N ATOM 20 H LIG 1 9.298 -0.912 1.323 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 8.430 0.138 -1.552 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 9.714 1.100 0.759 0.00 0.00 +0.132 C BRANCH 22 23 ATOM 23 C LIG 1 8.614 2.143 0.980 0.00 0.00 +0.178 C BRANCH 23 24 ATOM 24 O LIG 1 9.150 3.408 1.375 0.00 0.00 -0.381 OA ATOM 25 C LIG 1 9.660 4.156 0.278 0.00 0.00 +0.194 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.441 -0.892 -0.123 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 -1.591 0.125 -0.375 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -2.162 0.022 -1.828 0.00 0.00 -0.014 C ATOM 29 C LIG 1 -2.684 -1.369 -2.199 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -1.143 0.485 -2.877 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 -2.697 -0.040 0.702 0.00 0.00 +0.039 C BRANCH 31 36 ATOM 32 C LIG 1 -6.153 1.521 0.211 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -5.890 2.877 0.486 0.00 0.00 +0.162 A ATOM 34 C LIG 1 -4.594 3.269 0.836 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -3.564 2.327 0.907 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -3.812 0.980 0.626 0.00 0.00 -0.043 A ATOM 37 C LIG 1 -5.113 0.585 0.280 0.00 0.00 +0.053 A BRANCH 33 38 ATOM 38 O LIG 1 -6.962 3.730 0.401 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -6.709 5.119 0.549 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 O LIG 1 -7.448 1.217 -0.127 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 -7.798 -0.158 -0.260 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 -9.296 -0.265 -0.515 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 -10.117 0.354 0.611 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 -12.333 0.674 1.343 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -11.497 0.082 0.358 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 24