REMARK Name = BDB019998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.187 0.613 1.462 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -0.746 1.899 1.475 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -2.125 2.105 1.315 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.930 0.960 1.168 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -2.396 -0.339 1.180 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -1.017 -0.501 1.339 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.712 3.377 1.316 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -3.572 3.720 0.147 0.00 0.00 +0.096 C ATOM 9 C LIG 1 -2.739 3.922 -1.124 0.00 0.00 +0.030 C ATOM 10 C LIG 1 -4.394 4.990 0.471 0.00 0.00 +0.182 C ATOM 11 O LIG 1 -3.563 6.088 0.876 0.00 0.00 -0.376 OA ATOM 12 C LIG 1 -2.837 5.735 2.064 0.00 0.00 +0.178 C ATOM 13 C LIG 1 -1.927 4.519 1.834 0.00 0.00 +0.133 C ENDBRANCH 3 7 BRANCH 1 16 ATOM 14 N LIG 1 1.837 -0.651 1.000 0.00 0.00 -0.304 N ATOM 15 H LIG 1 1.252 -1.269 0.457 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 1.293 0.476 1.573 0.00 0.00 +0.245 C ATOM 17 O LIG 1 1.954 1.354 2.116 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 3.257 -0.931 1.031 0.00 0.00 +0.107 C BRANCH 18 25 ATOM 19 C LIG 1 5.863 -1.321 -3.283 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.936 -1.920 -2.270 0.00 0.00 -0.015 A ATOM 21 C LIG 1 4.396 -3.191 -2.473 0.00 0.00 +0.126 A ATOM 22 F LIG 1 4.728 -3.891 -3.567 0.00 0.00 -0.205 F ATOM 23 C LIG 1 3.511 -3.753 -1.561 0.00 0.00 +0.039 A ATOM 24 C LIG 1 3.141 -3.035 -0.423 0.00 0.00 +0.008 A ATOM 25 C LIG 1 3.658 -1.747 -0.191 0.00 0.00 -0.027 A ATOM 26 C LIG 1 4.551 -1.199 -1.131 0.00 0.00 +0.011 A ENDBRANCH 18 25 BRANCH 18 27 ATOM 27 C LIG 1 3.595 -1.677 2.300 0.00 0.00 +0.014 C ATOM 28 C LIG 1 3.982 -0.924 3.552 0.00 0.00 +0.006 C ATOM 29 C LIG 1 5.016 -1.723 2.811 0.00 0.00 +0.006 C ENDBRANCH 18 27 ENDBRANCH 14 18 ENDBRANCH 1 16 BRANCH 5 30 ATOM 30 C LIG 1 -3.276 -1.552 0.978 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 N LIG 1 -3.290 -1.953 -0.413 0.00 0.00 -0.313 N ATOM 32 C LIG 1 -2.329 -2.784 -0.997 0.00 0.00 +0.204 A ATOM 33 N LIG 1 -1.336 -3.356 -0.411 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -0.825 -3.902 -1.105 0.00 0.00 +0.190 HD ATOM 35 N LIG 1 -2.692 -2.833 -2.349 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -1.926 -3.475 -3.388 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.796 -2.017 -2.562 0.00 0.00 +0.106 A ATOM 38 C LIG 1 -4.161 -1.486 -1.388 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7