REMARK Name = BDB059547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.263 2.297 2.916 0.00 0.00 +0.134 C ATOM 2 N LIG 1 3.210 1.686 1.600 0.00 0.00 -0.279 N ATOM 3 C LIG 1 3.708 2.410 0.400 0.00 0.00 +0.167 C ATOM 4 C LIG 1 2.651 2.140 -0.720 0.00 0.00 +0.253 C ATOM 5 N LIG 1 2.315 0.802 -0.822 0.00 0.00 -0.254 N ATOM 6 C LIG 1 2.958 -0.208 0.003 0.00 0.00 +0.198 C ATOM 7 C LIG 1 2.238 -1.535 -0.356 0.00 0.00 +0.173 C ATOM 8 C LIG 1 0.881 -1.143 -1.065 0.00 0.00 +0.077 C ATOM 9 C LIG 1 0.832 -1.902 -2.388 0.00 0.00 -0.013 A ATOM 10 C LIG 1 1.270 -1.066 -3.421 0.00 0.00 +0.032 A ATOM 11 C LIG 1 1.367 -1.516 -4.727 0.00 0.00 +0.023 A ATOM 12 C LIG 1 1.012 -2.834 -5.008 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.620 -3.692 -3.975 0.00 0.00 +0.000 A ATOM 14 N LIG 1 1.765 0.172 -2.968 0.00 0.00 -0.325 N ATOM 15 H LIG 1 1.507 0.941 -3.583 0.00 0.00 +0.148 HD ATOM 16 C LIG 1 0.553 -3.234 -2.655 0.00 0.00 +0.006 A ATOM 17 S LIG 1 4.767 -0.303 -0.386 0.00 0.00 -0.052 S ATOM 18 C LIG 1 1.242 0.296 -1.620 0.00 0.00 +0.177 C ATOM 19 O LIG 1 2.149 3.010 -1.427 0.00 0.00 -0.272 OA ATOM 20 C LIG 1 3.906 3.915 0.587 0.00 0.00 +0.055 C ATOM 21 S LIG 1 5.313 1.673 -0.143 0.00 0.00 -0.055 S ATOM 22 C LIG 1 2.861 0.322 1.474 0.00 0.00 +0.254 C ATOM 23 O LIG 1 2.533 -0.356 2.443 0.00 0.00 -0.272 OA ENDROOT BRANCH 8 24 ATOM 24 C LIG 1 -0.482 -1.127 -0.226 0.00 0.00 +0.077 C ATOM 25 C LIG 1 -1.802 -0.754 -1.001 0.00 0.00 +0.173 C ATOM 26 C LIG 1 -2.658 0.061 0.007 0.00 0.00 +0.198 C ATOM 27 N LIG 1 -1.691 0.646 0.911 0.00 0.00 -0.254 N ATOM 28 C LIG 1 -2.049 1.668 1.772 0.00 0.00 +0.253 C ATOM 29 C LIG 1 -3.565 2.046 1.652 0.00 0.00 +0.167 C ATOM 30 N LIG 1 -3.831 2.246 0.203 0.00 0.00 -0.279 N ATOM 31 C LIG 1 -4.762 3.265 -0.247 0.00 0.00 +0.134 C ATOM 32 S LIG 1 -4.555 0.585 2.258 0.00 0.00 -0.055 S ATOM 33 C LIG 1 -3.882 3.250 2.539 0.00 0.00 +0.055 C ATOM 34 O LIG 1 -1.260 2.217 2.536 0.00 0.00 -0.272 OA ATOM 35 C LIG 1 -3.470 1.207 -0.674 0.00 0.00 +0.254 C ATOM 36 O LIG 1 -3.849 1.143 -1.844 0.00 0.00 -0.272 OA ATOM 37 S LIG 1 -3.913 -0.900 0.957 0.00 0.00 -0.052 S ATOM 38 C LIG 1 -0.431 -0.044 0.920 0.00 0.00 +0.177 C ATOM 39 N LIG 1 -0.310 -0.714 2.210 0.00 0.00 -0.325 N ATOM 40 H LIG 1 0.636 -0.651 2.612 0.00 0.00 +0.148 HD ATOM 41 C LIG 1 -0.595 -2.069 1.956 0.00 0.00 +0.032 A ATOM 42 C LIG 1 -0.724 -3.038 2.935 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -1.105 -4.324 2.556 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -1.369 -4.612 1.212 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.213 -3.628 0.232 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -0.765 -2.368 0.606 0.00 0.00 -0.013 A BRANCH 25 47 ATOM 47 O LIG 1 -1.484 -0.001 -2.177 0.00 0.00 -0.387 OA ATOM 48 H LIG 1 -2.327 0.224 -2.632 0.00 0.00 +0.210 HD ENDBRANCH 25 47 ENDBRANCH 8 24 BRANCH 7 49 ATOM 49 O LIG 1 2.116 -2.453 0.715 0.00 0.00 -0.387 OA ATOM 50 H LIG 1 1.751 -3.290 0.379 0.00 0.00 +0.210 HD ENDBRANCH 7 49 TORSDOF 3