REMARK Name = BDB044424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.081 0.985 0.076 0.00 0.00 +0.156 C ATOM 2 C LIG 1 0.643 2.174 0.854 0.00 0.00 +0.038 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -0.738 0.120 0.920 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -0.321 -0.761 1.203 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -2.029 0.446 1.264 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -2.526 1.522 0.942 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -2.768 -0.652 2.075 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 N LIG 1 -3.954 -0.118 2.744 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -3.917 0.059 3.739 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 -5.109 0.315 2.164 0.00 0.00 +0.401 C ATOM 11 O LIG 1 -6.011 0.797 2.837 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 -5.117 0.151 0.821 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.204 0.656 0.009 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.503 -0.096 0.310 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -5.776 0.360 -1.435 0.00 0.00 +0.055 C ATOM 16 C LIG 1 -6.366 2.175 0.161 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 17 ATOM 17 C LIG 1 -3.006 -1.914 1.218 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -3.477 -3.100 2.030 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -4.846 -3.358 2.183 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -5.280 -4.442 2.948 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.350 -5.277 3.564 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.985 -5.030 3.417 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.549 -3.946 2.653 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 N LIG 1 1.899 0.706 -1.550 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.476 1.495 -2.029 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.224 0.131 -0.498 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.526 -0.962 -0.020 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.922 -0.008 -2.322 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.878 1.010 -2.993 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 O LIG 1 3.100 1.979 -3.703 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 3.704 2.673 -4.019 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.858 1.702 -2.028 0.00 0.00 +0.044 C BRANCH 32 33 ATOM 33 C LIG 1 4.206 2.592 -0.971 0.00 0.00 +0.072 C BRANCH 33 34 ATOM 34 S LIG 1 5.410 3.735 -0.204 0.00 0.00 -0.160 S BRANCH 34 35 ATOM 35 C LIG 1 6.322 2.594 0.901 0.00 0.00 +0.072 C BRANCH 35 37 ATOM 36 C LIG 1 4.476 1.869 2.520 0.00 0.00 +0.008 C ATOM 37 C LIG 1 5.842 2.538 2.365 0.00 0.00 -0.007 C ATOM 38 C LIG 1 5.846 3.905 3.054 0.00 0.00 +0.008 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 2.198 -0.915 -3.348 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 3.094 -1.782 -4.258 0.00 0.00 -0.015 C ATOM 41 C LIG 1 4.047 -2.674 -3.465 0.00 0.00 +0.007 C ATOM 42 C LIG 1 2.216 -2.644 -5.165 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 18