REMARK Name = BDB050236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.651 -1.270 0.986 0.00 0.00 +0.056 A ATOM 2 C LIG 1 1.276 -2.611 0.804 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.102 -2.921 0.053 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.290 -4.278 -0.024 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.466 -5.303 0.551 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.634 -5.003 1.227 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.628 -1.831 -0.560 0.00 0.00 +0.081 A ATOM 8 C LIG 1 -0.290 -0.497 -0.264 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -1.284 0.370 -0.825 0.00 0.00 +0.068 A ATOM 10 C LIG 1 -2.172 -0.433 -1.525 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -3.416 -0.014 -2.242 0.00 0.00 +0.066 C ATOM 12 N LIG 1 -1.651 -1.720 -1.508 0.00 0.00 -0.214 N ATOM 13 C LIG 1 2.031 -3.675 1.355 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.873 -0.231 0.484 0.00 0.00 +0.036 A ENDROOT BRANCH 9 15 ATOM 15 C LIG 1 -1.383 1.825 -0.719 0.00 0.00 +0.262 C ATOM 16 N LIG 1 -1.022 2.337 0.518 0.00 0.00 -0.232 N ATOM 17 H LIG 1 -1.062 1.739 1.337 0.00 0.00 +0.173 HD ATOM 18 O LIG 1 -1.799 2.538 -1.631 0.00 0.00 -0.269 OA BRANCH 16 19 ATOM 19 N LIG 1 -1.302 3.705 0.748 0.00 0.00 -0.264 N ATOM 20 H LIG 1 -1.735 4.111 -0.095 0.00 0.00 +0.170 HD BRANCH 19 21 ATOM 21 C LIG 1 -0.139 4.437 1.100 0.00 0.00 +0.045 A ATOM 22 C LIG 1 0.802 3.944 2.018 0.00 0.00 +0.026 A ATOM 23 C LIG 1 1.907 4.712 2.400 0.00 0.00 +0.034 A ATOM 24 C LIG 1 2.069 5.996 1.871 0.00 0.00 +0.126 A ATOM 25 C LIG 1 1.121 6.524 0.989 0.00 0.00 +0.034 A ATOM 26 C LIG 1 0.018 5.747 0.620 0.00 0.00 +0.026 A BRANCH 24 27 ATOM 27 N LIG 1 3.239 6.799 2.248 0.00 0.00 +0.056 N ATOM 28 O LIG 1 4.119 6.254 2.933 0.00 0.00 -0.126 OA ATOM 29 O LIG 1 3.274 7.977 1.867 0.00 0.00 -0.126 OA ENDBRANCH 24 27 ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 9 15 BRANCH 12 30 ATOM 30 S LIG 1 -2.169 -2.957 -2.592 0.00 0.00 +0.084 S ATOM 31 O LIG 1 -1.010 -3.792 -2.831 0.00 0.00 -0.148 OA ATOM 32 O LIG 1 -2.848 -2.301 -3.692 0.00 0.00 -0.148 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.394 -3.915 -1.738 0.00 0.00 +0.111 A ATOM 34 C LIG 1 -4.074 -3.433 -0.617 0.00 0.00 +0.032 A ATOM 35 C LIG 1 -5.019 -4.246 0.023 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -5.283 -5.533 -0.453 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -4.595 -6.004 -1.574 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -3.654 -5.202 -2.220 0.00 0.00 +0.032 A BRANCH 36 39 ATOM 39 O LIG 1 -6.168 -6.424 0.085 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -6.966 -5.972 1.172 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 12 30 BRANCH 1 41 ATOM 41 N LIG 1 2.847 -0.898 1.681 0.00 0.00 -0.216 N ATOM 42 H LIG 1 3.046 -1.377 2.558 0.00 0.00 +0.174 HD BRANCH 41 43 ATOM 43 S LIG 1 4.265 -0.735 0.765 0.00 0.00 +0.072 S ATOM 44 O LIG 1 4.174 -1.532 -0.437 0.00 0.00 -0.150 OA ATOM 45 O LIG 1 5.353 -0.913 1.704 0.00 0.00 -0.150 OA BRANCH 43 49 ATOM 46 C LIG 1 4.173 3.679 -0.420 0.00 0.00 +0.120 A ATOM 47 C LIG 1 4.762 3.280 0.785 0.00 0.00 +0.047 A ATOM 48 C LIG 1 4.787 1.935 1.159 0.00 0.00 +0.032 A ATOM 49 C LIG 1 4.224 0.981 0.311 0.00 0.00 +0.109 A ATOM 50 C LIG 1 3.669 1.361 -0.914 0.00 0.00 +0.032 A ATOM 51 C LIG 1 3.634 2.713 -1.273 0.00 0.00 +0.047 A BRANCH 46 53 ATOM 52 C LIG 1 3.565 5.492 -1.833 0.00 0.00 +0.277 C ATOM 53 O LIG 1 4.191 5.027 -0.644 0.00 0.00 -0.495 OA ENDBRANCH 46 53 ENDBRANCH 43 49 ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 11