REMARK Name = BDB044185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.489 -0.319 -1.794 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.861 -0.198 -1.044 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.039 0.035 -2.028 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.612 -0.685 -0.771 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.376 -1.374 0.225 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.067 -0.449 -0.223 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.037 0.717 -0.518 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.016 1.107 0.612 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.292 1.451 1.929 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.049 2.444 2.817 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.555 2.338 2.633 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.973 2.633 1.193 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.901 2.277 0.157 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.570 -1.912 -0.488 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.728 -2.832 0.238 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.824 -2.456 0.265 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.043 -2.231 -0.122 0.00 0.00 +0.144 C BRANCH 17 18 ATOM 18 O LIG 1 -5.928 -1.498 -0.969 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.822 -1.573 -0.599 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 21 ATOM 20 C LIG 1 -6.782 -4.093 0.131 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -5.358 -3.733 -0.274 0.00 0.00 +0.030 C ENDBRANCH 17 21 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 1.764 -0.627 -1.130 0.00 0.00 -0.302 N ATOM 23 H LIG 1 1.705 -1.197 -0.290 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 2.949 -0.056 -1.528 0.00 0.00 +0.234 C ATOM 25 O LIG 1 3.030 0.620 -2.552 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 4.194 -0.431 -0.683 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 5.377 0.193 -1.302 0.00 0.00 -0.269 N ATOM 28 H LIG 1 5.222 0.241 -2.308 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 5.841 1.426 -0.953 0.00 0.00 +0.401 C ATOM 30 O LIG 1 5.752 2.391 -1.695 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 6.481 1.384 0.238 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 7.109 2.571 0.791 0.00 0.00 +0.107 C ATOM 33 C LIG 1 7.824 2.075 2.056 0.00 0.00 +0.055 C ATOM 34 C LIG 1 8.159 3.167 -0.157 0.00 0.00 +0.055 C ATOM 35 C LIG 1 6.047 3.599 1.190 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 3.971 -0.182 0.828 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 4.392 -1.369 1.667 0.00 0.00 -0.045 A ATOM 38 C LIG 1 5.739 -1.746 1.743 0.00 0.00 +0.004 A ATOM 39 C LIG 1 6.117 -2.857 2.498 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.157 -3.592 3.192 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.817 -3.217 3.133 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.434 -2.110 2.376 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 0.330 -1.105 -3.101 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 -0.604 -0.465 -4.074 0.00 0.00 +0.061 A ATOM 45 N LIG 1 -1.924 -0.238 -3.749 0.00 0.00 -0.241 NA ATOM 46 C LIG 1 -2.471 0.263 -4.833 0.00 0.00 +0.196 A ATOM 47 N LIG 1 -1.557 0.392 -5.839 0.00 0.00 -0.351 N ATOM 48 H LIG 1 -1.735 0.770 -6.760 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -0.358 -0.061 -5.367 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18