REMARK Name = BDB005698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.560 0.035 -0.621 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.203 1.197 -0.217 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.192 0.733 0.641 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.994 1.620 1.358 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -2.740 2.962 1.147 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -1.801 3.425 0.287 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.238 -0.628 0.649 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.028 2.568 -0.431 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.329 -1.045 -0.204 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.093 -2.337 -0.566 0.00 0.00 -0.295 N ATOM 11 C LIG 1 -1.542 -3.523 0.154 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -1.195 -3.560 1.659 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.592 -4.170 1.903 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -3.042 -3.571 0.551 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -1.078 -4.691 -0.714 0.00 0.00 +0.027 C ATOM 16 C LIG 1 -1.262 -4.128 -2.114 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -0.787 -2.687 -1.960 0.00 0.00 +0.108 C ENDBRANCH 9 10 BRANCH 5 18 ATOM 18 C LIG 1 -3.507 4.013 1.861 0.00 0.00 +0.201 A ATOM 19 N LIG 1 -4.595 3.721 2.592 0.00 0.00 -0.270 N ATOM 20 H LIG 1 -5.063 2.847 2.751 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -5.056 4.881 3.083 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -6.048 5.009 3.783 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -4.233 5.892 2.665 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -3.226 5.277 1.856 0.00 0.00 -0.053 NA ENDBRANCH 5 18 BRANCH 8 25 ATOM 25 C LIG 1 -0.127 3.178 -1.396 0.00 0.00 +0.022 A ATOM 26 C LIG 1 -0.176 2.866 -2.763 0.00 0.00 +0.033 A ATOM 27 C LIG 1 0.715 3.470 -3.646 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 0.682 3.077 -5.316 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 1.631 4.379 -3.144 0.00 0.00 +0.130 A ATOM 30 N LIG 1 1.706 4.721 -1.838 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 0.815 4.130 -1.003 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 1 32 ATOM 32 C LIG 1 0.784 -0.039 -1.173 0.00 0.00 +0.128 C BRANCH 32 37 ATOM 33 C LIG 1 5.431 -0.143 1.813 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.603 0.157 0.563 0.00 0.00 -0.014 C ATOM 35 C LIG 1 3.311 0.918 0.912 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.108 -0.014 1.028 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.822 -0.767 -0.289 0.00 0.00 +0.009 C ATOM 38 C LIG 1 3.107 -1.002 -1.111 0.00 0.00 +0.005 C ATOM 39 C LIG 1 4.330 -1.142 -0.215 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 5