REMARK Name = BDB012595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.481 -0.729 -0.487 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.287 0.009 -1.789 0.00 0.00 +0.159 C ATOM 3 C LIG 1 0.832 0.916 -1.373 0.00 0.00 +0.058 A ATOM 4 C LIG 1 1.423 0.483 -0.208 0.00 0.00 +0.081 A ATOM 5 C LIG 1 2.571 1.244 0.020 0.00 0.00 +0.064 A ATOM 6 C LIG 1 2.530 2.270 -0.935 0.00 0.00 +0.109 A ATOM 7 N LIG 1 1.468 2.054 -1.803 0.00 0.00 -0.349 N ATOM 8 C LIG 1 1.165 2.900 -2.961 0.00 0.00 +0.148 C ATOM 9 C LIG 1 0.611 -0.542 0.412 0.00 0.00 +0.255 C ATOM 10 O LIG 1 0.752 -1.022 1.535 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 18 ATOM 11 C LIG 1 -4.063 -0.372 2.857 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -3.498 -1.063 1.656 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.193 -2.116 0.948 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -3.578 -2.715 -0.158 0.00 0.00 -0.280 N ATOM 15 C LIG 1 -4.447 -3.767 -0.530 0.00 0.00 +0.204 A ATOM 16 N LIG 1 -5.533 -3.709 0.236 0.00 0.00 -0.128 NA ATOM 17 C LIG 1 -2.364 -2.257 -0.701 0.00 0.00 +0.118 A ATOM 18 C LIG 1 -1.694 -1.254 -0.061 0.00 0.00 +0.055 A ATOM 19 N LIG 1 -5.384 -2.678 1.151 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 -2.284 -0.682 1.165 0.00 0.00 +0.032 A BRANCH 15 21 ATOM 21 C LIG 1 -4.178 -4.779 -1.585 0.00 0.00 +0.408 C ATOM 22 F LIG 1 -4.362 -4.282 -2.852 0.00 0.00 -0.201 F ATOM 23 F LIG 1 -2.898 -5.241 -1.581 0.00 0.00 -0.201 F ENDBRANCH 15 21 ENDBRANCH 1 18 BRANCH 2 24 ATOM 24 C LIG 1 -1.446 0.672 -2.499 0.00 0.00 -0.021 A ATOM 25 C LIG 1 -1.317 0.828 -3.920 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -2.349 1.403 -4.678 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.543 1.815 -4.019 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -4.833 2.505 -4.927 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -3.694 1.687 -2.623 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.635 1.170 -1.858 0.00 0.00 +0.007 A ENDBRANCH 2 24 BRANCH 5 31 ATOM 31 N LIG 1 3.620 1.051 0.884 0.00 0.00 -0.283 N ATOM 32 H LIG 1 4.267 1.815 1.055 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 4.067 -0.216 1.240 0.00 0.00 +0.231 C ATOM 34 O LIG 1 3.632 -1.272 0.782 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 5.301 -0.203 2.154 0.00 0.00 +0.180 C BRANCH 35 36 ATOM 36 N LIG 1 5.389 1.011 3.004 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 4.357 0.991 4.049 0.00 0.00 +0.105 C ATOM 38 C LIG 1 6.717 1.067 3.641 0.00 0.00 +0.105 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 5 31 TORSDOF 6