REMARK Name = BDB054860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.828 0.583 0.202 0.00 0.00 +0.120 A ATOM 2 N LIG 1 0.554 0.061 -1.031 0.00 0.00 -0.263 N ATOM 3 H LIG 1 1.216 -0.414 -1.637 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -0.714 0.242 -1.434 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -1.294 0.919 -0.427 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.352 1.149 0.620 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.706 1.319 -0.483 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.252 2.204 0.458 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -4.601 2.575 0.397 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -5.433 2.073 -0.611 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.894 1.184 -1.549 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -3.547 0.817 -1.487 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -6.892 2.443 -0.665 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 N LIG 1 -7.693 1.450 0.003 0.00 0.00 -0.277 N ATOM 15 H LIG 1 -7.579 1.302 0.994 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -8.372 0.482 -0.667 0.00 0.00 +0.401 C ATOM 17 O LIG 1 -8.498 0.413 -1.880 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 -8.876 -0.398 0.230 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -9.618 -1.490 -0.323 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 C LIG 1 -11.086 -1.194 -0.242 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -11.809 -1.461 0.916 0.00 0.00 +0.117 A ATOM 22 N LIG 1 -13.130 -1.210 1.062 0.00 0.00 -0.263 NA ATOM 23 C LIG 1 -13.761 -0.654 0.005 0.00 0.00 +0.111 A ATOM 24 C LIG 1 -13.132 -0.335 -1.187 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -11.772 -0.606 -1.307 0.00 0.00 +0.010 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 26 N LIG 1 2.042 0.493 0.796 0.00 0.00 -0.285 N ATOM 27 H LIG 1 2.215 1.068 1.614 0.00 0.00 +0.155 HD BRANCH 26 33 ATOM 28 C LIG 1 4.434 -1.115 -3.075 0.00 0.00 +0.088 C ATOM 29 C LIG 1 4.409 -0.725 -1.630 0.00 0.00 +0.130 A ATOM 30 N LIG 1 5.538 -0.896 -0.925 0.00 0.00 -0.218 NA ATOM 31 C LIG 1 5.525 -0.577 0.379 0.00 0.00 +0.127 A ATOM 32 C LIG 1 4.363 -0.110 0.968 0.00 0.00 +0.087 A ATOM 33 C LIG 1 3.239 0.053 0.176 0.00 0.00 +0.129 A ATOM 34 N LIG 1 3.250 -0.274 -1.128 0.00 0.00 -0.217 NA BRANCH 31 35 ATOM 35 N LIG 1 6.681 -0.771 1.128 0.00 0.00 -0.313 N ATOM 36 C LIG 1 7.051 0.220 2.155 0.00 0.00 +0.122 C ATOM 37 C LIG 1 8.538 0.633 2.039 0.00 0.00 +0.103 C ATOM 38 N LIG 1 9.468 -0.504 2.125 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 8.962 -1.702 1.429 0.00 0.00 +0.103 C ATOM 40 C LIG 1 7.796 -1.447 0.446 0.00 0.00 +0.122 C BRANCH 38 41 ATOM 41 C LIG 1 10.853 -0.154 1.790 0.00 0.00 +0.112 C BRANCH 41 42 ATOM 42 C LIG 1 11.151 0.234 0.332 0.00 0.00 +0.171 C BRANCH 42 43 ATOM 43 O LIG 1 12.544 0.495 0.185 0.00 0.00 -0.394 OA ATOM 44 H LIG 1 12.692 0.744 -0.744 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 31 35 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 12