REMARK Name = BDB050904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.054 -0.856 -0.071 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.899 0.266 0.388 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -2.766 0.033 0.871 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.967 1.486 -0.257 0.00 0.00 +0.231 C ATOM 5 O LIG 1 -1.175 1.851 -1.103 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.117 2.383 0.233 0.00 0.00 +0.143 C BRANCH 6 7 ATOM 7 N LIG 1 -4.295 1.529 0.520 0.00 0.00 -0.320 NA ATOM 8 H LIG 1 -5.055 2.128 0.850 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 -4.623 1.146 -0.370 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -2.648 3.161 1.477 0.00 0.00 +0.082 C BRANCH 10 11 ATOM 11 C LIG 1 -3.505 4.353 1.753 0.00 0.00 +0.037 A ATOM 12 N LIG 1 -3.168 5.618 1.344 0.00 0.00 -0.348 N ATOM 13 H LIG 1 -2.338 5.885 0.835 0.00 0.00 +0.166 HD ATOM 14 C LIG 1 -4.167 6.459 1.747 0.00 0.00 +0.196 A ATOM 15 N LIG 1 -5.117 5.812 2.381 0.00 0.00 -0.244 NA ATOM 16 C LIG 1 -4.708 4.510 2.406 0.00 0.00 +0.133 A ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 0.463 -0.478 0.006 0.00 0.00 +0.165 C BRANCH 17 18 ATOM 18 O LIG 1 0.713 0.107 1.297 0.00 0.00 -0.387 OA ATOM 19 H LIG 1 -0.062 0.674 1.476 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 1.429 -1.676 -0.129 0.00 0.00 +0.167 C BRANCH 20 21 ATOM 21 O LIG 1 1.376 -2.303 -1.411 0.00 0.00 -0.388 OA ATOM 22 H LIG 1 1.760 -1.694 -2.076 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 2.882 -1.362 0.247 0.00 0.00 +0.218 C BRANCH 23 24 ATOM 24 S LIG 1 3.579 -0.063 -0.766 0.00 0.00 +0.032 S ATOM 25 O LIG 1 3.211 1.235 -0.246 0.00 0.00 -0.158 OA ATOM 26 O LIG 1 3.342 -0.423 -2.153 0.00 0.00 -0.158 OA BRANCH 24 27 ATOM 27 N LIG 1 5.225 -0.262 -0.521 0.00 0.00 -0.194 NA ATOM 28 H LIG 1 5.641 -1.005 -1.083 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 5.769 -0.047 0.826 0.00 0.00 +0.105 C BRANCH 29 30 ATOM 30 C LIG 1 7.258 0.270 0.715 0.00 0.00 +0.017 C BRANCH 30 32 ATOM 31 C LIG 1 9.349 0.885 1.987 0.00 0.00 +0.004 C ATOM 32 C LIG 1 7.876 0.512 2.094 0.00 0.00 -0.002 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 1 33 ATOM 33 C LIG 1 -1.515 -1.366 -1.458 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -3.017 -1.736 -1.554 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -3.389 -2.126 -3.001 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.378 -3.633 -3.218 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -4.379 -4.350 -2.303 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.626 -3.620 -0.981 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.398 -2.833 -0.540 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 17