REMARK Name = BDB044141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.159 -0.447 -0.810 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.355 0.664 -0.430 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.079 0.373 -0.020 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.768 0.604 0.920 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.772 0.371 -1.549 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.201 1.418 0.611 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.244 0.074 0.750 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.605 1.186 0.295 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.943 1.491 -0.609 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 4.814 -0.679 1.611 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 6.407 -0.058 0.075 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 6.687 -2.511 0.095 0.00 0.00 +0.055 C ATOM 13 C LIG 1 7.322 -1.144 0.370 0.00 0.00 +0.107 C ATOM 14 C LIG 1 7.853 -1.039 1.805 0.00 0.00 +0.055 C ATOM 15 C LIG 1 8.492 -0.941 -0.604 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 2.830 2.907 0.574 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 3.368 3.665 1.765 0.00 0.00 -0.045 A ATOM 18 C LIG 1 2.643 3.705 2.966 0.00 0.00 +0.004 A ATOM 19 C LIG 1 3.152 4.381 4.077 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.384 5.026 3.997 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.110 4.996 2.806 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.606 4.317 1.696 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 -1.257 -0.232 -0.228 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.273 -0.924 -0.853 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.039 -1.659 -1.507 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.458 0.560 0.695 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.678 -0.821 -0.437 0.00 0.00 +0.103 C BRANCH 27 28 ATOM 28 C LIG 1 -4.557 -0.607 -1.683 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -4.170 0.595 -2.579 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -4.365 1.960 -1.886 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -5.725 2.580 -2.197 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -5.915 2.824 -3.694 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.110 1.867 -4.572 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.955 0.504 -3.908 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.078 -2.086 0.385 0.00 0.00 +0.156 C BRANCH 35 36 ATOM 36 O LIG 1 -3.231 -2.172 1.546 0.00 0.00 -0.388 OA ATOM 37 H LIG 1 -2.313 -2.310 1.220 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -5.510 -2.060 0.915 0.00 0.00 +0.198 C BRANCH 38 39 ATOM 39 S LIG 1 -6.556 -3.223 0.058 0.00 0.00 -0.031 S ATOM 40 O LIG 1 -6.024 -4.558 0.249 0.00 0.00 -0.175 OA ATOM 41 O LIG 1 -6.815 -2.714 -1.274 0.00 0.00 -0.175 OA ATOM 42 C LIG 1 -8.076 -3.121 0.968 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 43 ATOM 43 C LIG 1 0.584 -1.921 -0.856 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 0.552 -2.581 0.478 0.00 0.00 +0.061 A ATOM 45 N LIG 1 -0.617 -3.123 0.966 0.00 0.00 -0.241 NA ATOM 46 C LIG 1 -0.300 -3.623 2.142 0.00 0.00 +0.196 A ATOM 47 N LIG 1 1.014 -3.406 2.444 0.00 0.00 -0.351 N ATOM 48 H LIG 1 1.484 -3.685 3.295 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 1.574 -2.743 1.389 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17