REMARK Name = BDB044147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.493 -1.842 0.713 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.907 -1.485 0.162 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.902 -1.658 1.096 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.037 -1.165 1.970 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.753 -1.648 -1.046 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.281 -1.153 0.774 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -5.783 0.593 -0.121 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -5.099 -0.569 -0.277 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -4.951 -0.878 -1.230 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -5.877 1.218 0.923 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -6.329 0.934 -1.310 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -6.335 3.393 -1.147 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -7.147 2.125 -1.433 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.584 2.146 -2.904 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -8.399 2.032 -0.552 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -4.893 -2.449 1.328 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -6.183 -2.237 2.086 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -6.168 -1.712 3.386 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.361 -1.513 4.081 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.579 -1.837 3.485 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.606 -2.355 2.190 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.414 -2.554 1.493 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.121 -0.507 0.230 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.479 -0.557 -0.036 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.989 -1.383 0.265 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.523 0.538 0.166 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.240 0.651 -0.401 0.00 0.00 +0.106 C BRANCH 27 28 ATOM 28 C LIG 1 2.578 1.459 0.879 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 3.323 2.761 0.700 0.00 0.00 -0.046 A ATOM 30 C LIG 1 4.482 3.019 1.448 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.170 4.226 1.304 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.699 5.196 0.421 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.538 4.962 -0.311 0.00 0.00 +0.000 A ATOM 34 C LIG 1 2.849 3.755 -0.167 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 3.448 0.270 -1.306 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 3.788 1.380 -2.144 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 4.475 1.058 -2.755 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 4.678 -0.233 -0.534 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 S LIG 1 6.069 -0.635 -1.662 0.00 0.00 -0.155 S BRANCH 39 40 ATOM 40 C LIG 1 7.030 0.940 -1.547 0.00 0.00 +0.047 C ATOM 41 C LIG 1 7.915 0.972 -0.292 0.00 0.00 +0.014 C ATOM 42 C LIG 1 9.120 0.033 -0.374 0.00 0.00 +0.001 C ATOM 43 C LIG 1 9.938 0.275 -1.641 0.00 0.00 +0.000 C ATOM 44 C LIG 1 9.078 0.193 -2.898 0.00 0.00 +0.001 C ATOM 45 C LIG 1 7.873 1.132 -2.818 0.00 0.00 +0.014 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 -0.217 -3.018 -0.241 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -0.018 -4.290 0.511 0.00 0.00 +0.061 A ATOM 48 N LIG 1 1.090 -4.457 1.312 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 0.977 -5.669 1.811 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -0.160 -6.291 1.372 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -0.462 -7.224 1.622 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -0.805 -5.423 0.536 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18