REMARK Name = BDB010581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.213 1.338 0.516 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.768 0.289 -0.268 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.591 -0.790 -0.025 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.444 -0.336 0.971 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.397 -1.081 1.553 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.435 -2.332 1.073 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.664 -2.870 0.110 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.723 -2.097 -0.478 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -2.203 0.964 1.291 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -0.076 4.329 -1.210 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -1.176 3.454 -0.607 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.627 2.572 0.474 0.00 0.00 -0.291 N ATOM 13 C LIG 1 -0.532 3.229 1.820 0.00 0.00 +0.099 C ATOM 14 C LIG 1 0.773 4.017 1.944 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -1.760 4.106 2.136 0.00 0.00 +0.182 C ATOM 16 O LIG 1 -2.047 5.030 1.077 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 -2.367 4.300 -0.114 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -4.453 -3.211 1.692 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -5.253 -2.715 2.650 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -5.252 -1.779 3.022 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -6.067 -3.708 3.031 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -6.934 -3.637 3.887 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -5.761 -4.826 2.295 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -4.687 -4.454 1.421 0.00 0.00 -0.051 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 -0.943 -2.721 -1.537 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -1.127 -2.360 -2.881 0.00 0.00 +0.030 A ATOM 27 C LIG 1 -0.372 -2.968 -3.885 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 -0.592 -2.486 -5.522 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 0.561 -3.954 -3.574 0.00 0.00 +0.020 A ATOM 30 C LIG 1 0.735 -4.343 -2.247 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -0.017 -3.735 -1.239 0.00 0.00 +0.010 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 0.401 0.322 -1.130 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.636 -0.379 -0.534 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.241 0.418 0.632 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.505 -0.246 1.177 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.549 -0.472 0.078 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.778 -1.185 0.638 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.948 -1.266 -1.088 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.688 -0.596 -1.633 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5