REMARK Name = BDB012019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.778 2.131 1.139 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -2.041 1.332 0.761 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -3.102 1.960 0.593 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.969 -0.024 0.433 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.441 -1.012 1.353 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.188 -0.896 1.986 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.301 -1.907 2.833 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.437 -3.061 3.061 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.671 -3.204 2.448 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.632 0.230 1.803 0.00 0.00 -0.267 N ATOM 11 C LIG 1 1.794 0.225 1.030 0.00 0.00 +0.220 C ATOM 12 O LIG 1 2.413 1.263 0.797 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -2.162 -2.193 1.611 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.052 1.493 2.232 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -0.450 4.573 1.560 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.267 3.468 1.528 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -2.270 3.599 1.427 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 0.771 4.481 1.448 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -1.167 5.923 1.845 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -2.380 6.165 0.948 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 0.209 7.445 0.469 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -0.191 7.042 1.815 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 0.652 6.703 2.291 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -2.971 -0.448 -0.569 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 -2.468 -1.495 -1.563 0.00 0.00 -0.019 A ATOM 26 C LIG 1 -3.182 -2.726 -1.771 0.00 0.00 -0.013 A ATOM 27 C LIG 1 -2.618 -3.705 -2.631 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -3.262 -4.936 -2.839 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -4.478 -5.225 -2.228 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -5.069 -4.279 -1.407 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -1.413 -3.451 -3.291 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -0.767 -2.229 -3.150 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.434 -3.051 -1.188 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -1.291 -1.233 -2.318 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -0.550 0.078 -2.261 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 36 ATOM 36 C LIG 1 2.245 -1.116 0.445 0.00 0.00 +0.100 C BRANCH 36 37 ATOM 37 C LIG 1 3.393 -0.988 -0.575 0.00 0.00 -0.002 C ATOM 38 C LIG 1 3.445 -2.240 -1.468 0.00 0.00 +0.004 C ATOM 39 C LIG 1 4.595 -2.175 -2.471 0.00 0.00 +0.000 C ATOM 40 C LIG 1 5.934 -1.945 -1.778 0.00 0.00 +0.000 C ATOM 41 C LIG 1 5.896 -0.712 -0.882 0.00 0.00 +0.000 C ATOM 42 C LIG 1 4.748 -0.781 0.123 0.00 0.00 +0.004 C ENDBRANCH 36 37 ENDBRANCH 11 36 TORSDOF 7