REMARK Name = BDB052727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.316 -1.172 -1.796 0.00 0.00 +0.135 A ATOM 2 C LIG 1 0.951 -1.087 -1.710 0.00 0.00 +0.079 A ATOM 3 C LIG 1 0.831 -1.070 -0.320 0.00 0.00 +0.102 A ATOM 4 C LIG 1 -0.553 -0.982 -0.035 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.367 -0.928 -1.191 0.00 0.00 +0.077 A ATOM 6 N LIG 1 1.901 -1.136 0.452 0.00 0.00 -0.172 NA ATOM 7 S LIG 1 -0.466 -1.004 -2.731 0.00 0.00 -0.079 S ATOM 8 N LIG 1 2.883 -1.217 -0.518 0.00 0.00 -0.262 N ATOM 9 H LIG 1 3.850 -1.317 -0.227 0.00 0.00 +0.190 HD ENDROOT BRANCH 1 12 ATOM 10 O LIG 1 4.749 -1.652 -4.366 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 4.332 -1.295 -3.267 0.00 0.00 +0.249 C ATOM 12 N LIG 1 2.980 -1.250 -3.010 0.00 0.00 -0.266 N ATOM 13 H LIG 1 2.410 -1.403 -3.838 0.00 0.00 +0.157 HD BRANCH 11 14 ATOM 14 C LIG 1 5.311 -0.872 -2.252 0.00 0.00 +0.037 A ATOM 15 C LIG 1 5.288 0.428 -1.745 0.00 0.00 +0.015 A ATOM 16 C LIG 1 6.213 0.805 -0.764 0.00 0.00 +0.024 A ATOM 17 C LIG 1 7.189 -0.089 -0.293 0.00 0.00 +0.030 A ATOM 18 C LIG 1 7.193 -1.387 -0.841 0.00 0.00 +0.024 A ATOM 19 C LIG 1 6.275 -1.778 -1.820 0.00 0.00 +0.015 A BRANCH 17 20 ATOM 20 N LIG 1 8.119 0.238 0.705 0.00 0.00 -0.326 N ATOM 21 C LIG 1 7.892 1.464 1.503 0.00 0.00 +0.133 C ATOM 22 C LIG 1 8.887 1.519 2.673 0.00 0.00 +0.178 C ATOM 23 O LIG 1 10.244 1.473 2.204 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 10.472 0.253 1.481 0.00 0.00 +0.178 C ATOM 25 C LIG 1 9.535 0.126 0.268 0.00 0.00 +0.133 C ENDBRANCH 17 20 ENDBRANCH 11 14 ENDBRANCH 1 12 BRANCH 5 26 ATOM 26 C LIG 1 -2.823 -0.825 -1.293 0.00 0.00 +0.251 C ATOM 27 N LIG 1 -3.486 -0.621 -0.102 0.00 0.00 -0.303 N ATOM 28 H LIG 1 -2.975 -0.482 0.756 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -3.446 -0.898 -2.350 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.937 -0.462 -0.039 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -5.382 -0.841 1.368 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.587 -2.199 1.672 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.953 -2.600 2.958 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.113 -1.651 3.963 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.904 -0.302 3.683 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.535 0.100 2.397 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.361 0.960 -0.537 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 N LIG 1 -6.798 1.293 -0.437 0.00 0.00 -0.296 NA ATOM 39 C LIG 1 -7.627 0.430 -1.305 0.00 0.00 +0.112 C ATOM 40 C LIG 1 -9.108 0.844 -1.258 0.00 0.00 +0.175 C ATOM 41 O LIG 1 -9.279 2.214 -1.644 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -8.519 3.064 -0.774 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -7.026 2.705 -0.818 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 27 30 ENDBRANCH 5 26 TORSDOF 8