REMARK Name = BDB010514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.964 -1.029 -0.138 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.572 -0.925 -0.217 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.221 -1.752 0.559 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.540 -1.577 0.295 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.613 -0.639 -0.637 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -0.248 -2.629 1.457 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.577 -2.609 1.534 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.343 -0.117 -0.874 0.00 0.00 -0.318 N ATOM 9 N LIG 1 -2.444 -1.872 0.798 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.200 -3.485 2.552 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.526 -3.417 2.753 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.178 -2.811 2.286 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.822 -4.297 3.716 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.934 -4.513 4.170 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.663 -4.917 4.110 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.613 -4.348 3.317 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 C LIG 1 2.883 -0.217 -1.249 0.00 0.00 +0.107 A ATOM 18 N LIG 1 2.816 0.371 -2.463 0.00 0.00 -0.252 NA ATOM 19 C LIG 1 3.987 0.732 -3.032 0.00 0.00 +0.112 A ATOM 20 C LIG 1 5.228 0.534 -2.449 0.00 0.00 +0.026 A ATOM 21 C LIG 1 5.302 -0.081 -1.195 0.00 0.00 -0.013 A ATOM 22 C LIG 1 4.092 -0.465 -0.599 0.00 0.00 +0.038 A BRANCH 21 23 ATOM 23 C LIG 1 6.635 -0.341 -0.505 0.00 0.00 +0.085 C ATOM 24 C LIG 1 6.892 -1.846 -0.363 0.00 0.00 +0.046 C ATOM 25 C LIG 1 6.699 0.353 0.862 0.00 0.00 +0.046 C BRANCH 23 26 ATOM 26 O LIG 1 7.699 0.200 -1.299 0.00 0.00 -0.385 OA ATOM 27 H LIG 1 8.536 -0.001 -0.846 0.00 0.00 +0.211 HD ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 5 17 BRANCH 1 28 ATOM 28 N LIG 1 -2.816 -0.317 -0.964 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.426 -0.243 -1.898 0.00 0.00 +0.148 HD BRANCH 28 31 ATOM 30 C LIG 1 -4.956 -0.170 0.293 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -4.266 -0.541 -1.016 0.00 0.00 +0.072 C BRANCH 31 32 ATOM 32 C LIG 1 -4.641 -1.917 -1.577 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -4.867 -3.169 -0.679 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -5.946 -3.607 -1.691 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -6.115 -2.114 -2.040 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 8 36 ATOM 36 C LIG 1 0.038 1.119 -1.574 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 C LIG 1 0.063 2.418 -0.735 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.451 2.757 -0.172 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.447 4.090 0.575 0.00 0.00 +0.003 C ATOM 40 C LIG 1 0.395 4.110 1.691 0.00 0.00 -0.014 C ATOM 41 C LIG 1 0.376 5.467 2.392 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -0.992 3.767 1.136 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.988 2.435 0.386 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 9