REMARK Name = BDB044808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.579 0.154 1.441 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.792 0.234 0.669 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.026 0.422 1.648 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.494 -0.066 0.342 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.168 -0.422 -0.795 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.902 0.217 -0.285 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.361 -1.214 -0.659 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.019 -2.182 0.351 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.365 -2.223 1.735 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.993 -3.294 2.625 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.504 -3.115 2.734 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.162 -3.085 1.359 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.543 -2.017 0.457 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.988 1.241 0.132 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.546 0.932 1.425 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.424 1.373 1.419 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.157 1.429 -0.866 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.079 2.331 -0.228 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.703 3.229 -0.285 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.727 1.971 -2.237 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.237 2.316 -4.672 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.848 1.999 -3.302 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.955 3.008 -2.999 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.854 -0.255 0.830 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.790 -0.430 -0.173 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.055 0.177 1.337 0.00 0.00 +0.233 C ATOM 27 O LIG 1 3.162 0.740 2.427 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.284 -0.154 0.478 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 5.262 0.967 0.641 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 5.306 1.234 1.633 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.901 2.376 -0.196 0.00 0.00 +0.098 S ATOM 32 O LIG 1 3.515 2.342 -0.592 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 5.453 3.452 0.589 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.851 2.180 -1.546 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 7.329 2.218 -1.384 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.985 1.027 -2.089 0.00 0.00 +0.177 C ATOM 37 O LIG 1 7.694 0.962 -3.493 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 6.377 1.428 -3.823 0.00 0.00 +0.177 C ATOM 39 C LIG 1 5.383 1.329 -2.660 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 4.875 -1.467 1.011 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 5.999 -2.021 0.167 0.00 0.00 -0.045 A ATOM 42 C LIG 1 5.735 -2.606 -1.079 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.776 -3.121 -1.853 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.088 -3.062 -1.387 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.361 -2.489 -0.147 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.322 -1.967 0.625 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.310 -0.619 2.739 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 -0.497 0.175 3.716 0.00 0.00 +0.053 A ATOM 49 N LIG 1 -1.782 0.527 3.348 0.00 0.00 -0.230 NA ATOM 50 C LIG 1 -2.362 1.222 4.293 0.00 0.00 +0.156 A ATOM 51 S LIG 1 -1.415 1.478 5.697 0.00 0.00 -0.061 S ATOM 52 C LIG 1 -0.117 0.625 4.966 0.00 0.00 +0.071 A BRANCH 50 53 ATOM 53 N LIG 1 -3.607 1.700 4.153 0.00 0.00 -0.338 N ATOM 54 H LIG 1 -4.170 1.792 4.988 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 -4.109 1.299 3.358 0.00 0.00 +0.144 HD ENDBRANCH 50 53 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20