REMARK Name = BDB044843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.099 -0.217 -1.823 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.217 -0.074 -0.997 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.325 -0.903 -1.571 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.898 0.270 -0.750 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.537 0.927 0.226 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.267 0.019 0.035 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.467 1.435 0.617 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.621 2.570 -0.419 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.572 3.930 0.312 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.255 5.033 -0.485 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.739 4.731 -0.694 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.054 3.235 -0.770 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.874 2.433 -1.308 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.010 -1.056 1.128 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 2.925 -2.338 0.474 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 3.841 -2.693 0.444 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.040 -1.135 2.269 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 5.493 -1.339 1.814 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 O LIG 1 5.551 -2.441 0.906 0.00 0.00 -0.392 OA ATOM 20 H LIG 1 6.494 -2.632 0.741 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 21 C LIG 1 6.250 -2.850 3.756 0.00 0.00 +0.006 C ATOM 22 C LIG 1 6.466 -1.554 2.984 0.00 0.00 +0.028 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.444 -0.176 -1.249 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.696 0.709 -0.821 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.098 -1.315 -0.843 0.00 0.00 +0.233 C ATOM 26 O LIG 1 -1.675 -2.451 -1.061 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.421 -1.069 -0.105 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 -4.238 -2.316 -0.173 0.00 0.00 -0.168 NA ATOM 29 H LIG 1 -3.602 -3.124 -0.159 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 S LIG 1 -5.219 -2.452 -1.516 0.00 0.00 +0.098 S ATOM 31 O LIG 1 -4.532 -1.905 -2.661 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 -5.788 -3.777 -1.517 0.00 0.00 -0.141 OA BRANCH 30 33 ATOM 33 N LIG 1 -6.434 -1.364 -1.073 0.00 0.00 -0.162 NA ATOM 34 C LIG 1 -7.330 -0.999 -2.219 0.00 0.00 +0.138 C ATOM 35 C LIG 1 -8.648 -0.416 -1.703 0.00 0.00 +0.177 C ATOM 36 O LIG 1 -9.411 -1.353 -0.931 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -8.595 -2.303 -0.229 0.00 0.00 +0.177 C ATOM 38 C LIG 1 -7.218 -1.746 0.148 0.00 0.00 +0.138 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.206 -0.632 1.353 0.00 0.00 +0.065 C BRANCH 39 40 ATOM 40 C LIG 1 -2.554 -1.661 2.249 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -3.334 -2.613 2.919 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -2.734 -3.590 3.714 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.348 -3.619 3.854 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -0.562 -2.675 3.197 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.161 -1.702 2.397 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 0.007 0.596 -3.123 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -0.565 1.990 -3.046 0.00 0.00 -0.036 A ATOM 48 C LIG 1 -1.937 2.321 -3.328 0.00 0.00 +0.034 A ATOM 49 C LIG 1 -2.211 3.661 -3.178 0.00 0.00 +0.063 A ATOM 50 S LIG 1 -0.822 4.535 -2.709 0.00 0.00 -0.082 S ATOM 51 C LIG 1 0.145 3.128 -2.720 0.00 0.00 +0.050 A BRANCH 49 52 ATOM 52 N LIG 1 -3.396 4.276 -3.362 0.00 0.00 -0.353 N ATOM 53 H LIG 1 -4.258 3.742 -3.395 0.00 0.00 +0.143 HD ATOM 54 H LIG 1 -3.507 5.229 -3.030 0.00 0.00 +0.143 HD ENDBRANCH 49 52 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20