REMARK Name = BDB043433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.526 0.094 0.966 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.724 -0.047 -0.065 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.025 0.404 0.803 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.418 -0.464 -0.133 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.006 -1.177 -1.043 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.761 -0.394 -1.045 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.241 -1.852 -0.892 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.227 -2.191 0.253 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.596 -3.685 0.163 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.550 -4.117 1.273 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.992 -3.782 2.652 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.643 -2.303 2.759 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.688 -1.861 1.651 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.868 0.707 -1.020 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.234 2.003 -0.965 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.315 1.849 -0.665 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.810 0.644 -2.246 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.707 -0.462 -2.163 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.318 -0.305 -1.424 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.595 1.933 -2.572 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.509 3.527 -2.303 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.839 2.275 -1.722 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.533 2.512 -0.245 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 1.853 -0.465 0.673 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.923 -0.851 -0.269 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.982 0.117 1.201 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.957 0.875 2.169 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.295 -0.257 0.500 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 5.152 0.973 0.446 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 5.207 1.397 1.379 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.580 2.186 -0.571 0.00 0.00 +0.098 S ATOM 32 O LIG 1 3.406 1.705 -1.258 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.582 3.398 0.210 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.844 2.257 -1.658 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 7.101 2.904 -1.198 0.00 0.00 +0.138 C ATOM 36 C LIG 1 8.153 2.830 -2.310 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.513 1.488 -2.670 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 7.477 0.532 -2.391 0.00 0.00 +0.177 C ATOM 39 C LIG 1 6.066 1.101 -2.568 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 4.979 -1.365 1.310 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 6.127 -2.011 0.568 0.00 0.00 -0.045 A ATOM 42 C LIG 1 5.880 -2.897 -0.491 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.939 -3.482 -1.185 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.255 -3.192 -0.826 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.512 -2.317 0.228 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.453 -1.728 0.922 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 0.041 -0.220 2.392 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 -0.825 0.876 2.947 0.00 0.00 +0.053 A ATOM 49 N LIG 1 -1.900 1.314 2.186 0.00 0.00 -0.230 NA ATOM 50 C LIG 1 -2.527 2.293 2.788 0.00 0.00 +0.156 A ATOM 51 S LIG 1 -1.885 2.741 4.312 0.00 0.00 -0.061 S ATOM 52 C LIG 1 -0.666 1.544 4.145 0.00 0.00 +0.071 A BRANCH 50 53 ATOM 53 N LIG 1 -3.573 2.925 2.232 0.00 0.00 -0.338 N ATOM 54 H LIG 1 -3.774 3.862 2.561 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 -3.650 2.843 1.220 0.00 0.00 +0.144 HD ENDBRANCH 50 53 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20