REMARK Name = BDB010580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.019 -0.886 -0.022 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.234 -0.808 -0.629 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.109 -1.532 0.164 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -0.405 -1.709 1.342 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.909 -2.258 2.459 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.185 -2.637 2.312 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.944 -2.559 1.205 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -2.409 -2.025 0.082 0.00 0.00 +0.101 A ATOM 9 N LIG 1 0.880 -1.300 1.220 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.811 -3.219 3.521 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.081 -3.343 4.642 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.118 -3.080 4.774 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.879 -3.888 5.568 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.568 -4.153 6.718 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.114 -4.101 5.006 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.026 -3.643 3.651 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.244 -2.082 -1.114 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.816 -2.756 -2.269 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -3.632 -2.817 -3.400 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -3.070 -3.623 -4.812 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.893 -2.227 -3.396 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.347 -1.580 -2.248 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.531 -1.516 -1.116 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.444 -0.743 0.237 0.00 0.00 +0.107 C ATOM 25 N LIG 1 2.211 -0.543 -0.600 0.00 0.00 -0.295 N ATOM 26 C LIG 1 2.507 -0.925 -1.990 0.00 0.00 +0.108 C ATOM 27 C LIG 1 4.001 -1.202 -2.059 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.340 -1.625 -0.649 0.00 0.00 +0.027 C BRANCH 24 29 ATOM 29 C LIG 1 4.085 0.626 0.685 0.00 0.00 +0.082 C ATOM 30 C LIG 1 5.345 0.347 1.530 0.00 0.00 +0.043 C ATOM 31 C LIG 1 3.078 1.396 1.556 0.00 0.00 +0.043 C BRANCH 29 33 ATOM 32 C LIG 1 4.896 2.703 -0.311 0.00 0.00 +0.194 C ATOM 33 O LIG 1 4.454 1.369 -0.496 0.00 0.00 -0.375 OA ENDBRANCH 29 33 ENDBRANCH 24 29 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -0.597 -0.043 -1.806 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -1.079 1.413 -1.601 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -0.020 2.354 -0.998 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -0.337 2.756 0.440 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -1.705 3.449 0.575 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -1.573 4.971 0.502 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.722 2.953 -0.466 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.434 1.514 -0.879 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7