REMARK Name = BDB005847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.294 -1.084 0.656 0.00 0.00 +0.140 A ATOM 2 N LIG 1 0.201 -0.531 0.005 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -0.739 -1.540 -0.172 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.239 -2.588 0.600 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.966 -3.764 0.773 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.180 -3.805 0.121 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.672 -2.818 -0.671 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.954 -1.677 -0.857 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.999 -2.294 1.091 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.038 -4.995 0.240 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.199 -5.032 -0.426 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.572 -4.319 -1.030 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.770 -6.210 -0.145 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.842 -6.610 -0.570 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.943 -6.899 0.709 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.805 -6.057 0.938 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.522 -0.737 -1.809 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.763 -0.127 -1.585 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.281 0.759 -2.525 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -5.787 1.535 -2.254 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.551 1.003 -3.677 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -2.358 0.420 -3.946 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.886 -0.446 -3.017 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 2.655 -0.451 0.833 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 2.736 0.648 1.865 0.00 0.00 +0.025 C ATOM 26 C LIG 1 4.077 1.271 2.187 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.012 2.099 1.533 0.00 0.00 +0.007 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 3.083 0.030 -0.450 0.00 0.00 -0.366 OA BRANCH 28 29 ATOM 29 C LIG 1 3.809 -0.940 -1.209 0.00 0.00 +0.188 C BRANCH 29 30 ATOM 30 C LIG 1 5.294 -0.948 -0.842 0.00 0.00 +0.187 C BRANCH 30 32 ATOM 31 C LIG 1 6.384 -1.473 -2.888 0.00 0.00 +0.194 C ATOM 32 O LIG 1 6.028 -1.919 -1.586 0.00 0.00 -0.381 OA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 0.058 0.870 -0.360 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -0.474 1.778 0.769 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -1.908 1.457 1.202 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -2.341 2.304 2.404 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.861 3.765 2.353 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -0.744 4.027 3.369 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -1.437 4.168 0.939 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -0.364 3.256 0.338 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 10