REMARK Name = BDB021466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.014 -0.031 -1.934 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.553 0.650 -1.053 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.236 1.532 -0.320 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.210 2.180 0.902 0.00 0.00 +0.149 C ATOM 5 C LIG 1 1.490 2.949 0.664 0.00 0.00 +0.248 C ATOM 6 O LIG 1 2.605 2.124 0.950 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 2.878 1.114 0.073 0.00 0.00 +0.136 A ATOM 8 C LIG 1 4.236 0.729 0.178 0.00 0.00 +0.092 A ATOM 9 C LIG 1 4.775 -0.284 -0.609 0.00 0.00 +0.124 A ATOM 10 C LIG 1 3.946 -0.930 -1.512 0.00 0.00 +0.046 A ATOM 11 C LIG 1 2.599 -0.571 -1.613 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.026 0.452 -0.820 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.687 1.566 -0.598 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -2.455 0.411 0.088 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -2.280 -0.808 -0.652 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.451 -0.730 -1.172 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.967 0.747 0.168 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.716 -0.002 1.203 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -6.115 0.462 1.292 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -7.034 -0.046 0.200 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -6.724 -1.217 -0.516 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.607 -1.686 -1.499 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.801 -1.012 -1.752 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.120 0.136 -1.031 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.416 -1.933 -0.276 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.243 0.615 -0.057 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -4.716 -1.463 1.008 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 6.066 -0.725 -0.594 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 6.956 -0.113 0.339 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 8.326 -0.724 0.180 0.00 0.00 -0.008 A ATOM 31 C LIG 1 8.941 -0.782 -1.075 0.00 0.00 +0.026 A ATOM 32 C LIG 1 10.211 -1.330 -1.170 0.00 0.00 +0.111 A ATOM 33 N LIG 1 10.904 -1.808 -0.115 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 10.295 -1.742 1.088 0.00 0.00 +0.111 A ATOM 35 C LIG 1 9.027 -1.214 1.285 0.00 0.00 +0.026 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8