REMARK Name = BDB016877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.312 0.732 -0.322 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.534 -0.258 0.499 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.843 0.173 0.174 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.874 1.192 -0.724 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -2.138 1.561 -1.022 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 -2.906 0.750 -0.303 0.00 0.00 +0.114 A ATOM 7 N LIG 1 -2.133 -0.090 0.510 0.00 0.00 -0.326 N ATOM 8 C LIG 1 0.465 1.593 -1.081 0.00 0.00 +0.272 C ATOM 9 O LIG 1 0.750 2.502 -1.843 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 4.855 1.685 -1.244 0.00 0.00 +0.151 A ATOM 11 C LIG 1 5.564 0.982 -0.256 0.00 0.00 +0.154 A ATOM 12 N LIG 1 6.911 0.889 -0.008 0.00 0.00 -0.126 NA ATOM 13 N LIG 1 7.087 0.107 1.049 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 5.872 -0.295 1.456 0.00 0.00 -0.247 N ATOM 15 C LIG 1 5.767 -1.173 2.591 0.00 0.00 +0.175 C ATOM 16 C LIG 1 4.871 0.229 0.682 0.00 0.00 +0.094 A ATOM 17 C LIG 1 3.471 0.131 0.702 0.00 0.00 +0.053 A ATOM 18 C LIG 1 2.741 0.814 -0.288 0.00 0.00 +0.043 A ATOM 19 C LIG 1 3.449 1.569 -1.244 0.00 0.00 +0.071 A BRANCH 10 21 ATOM 20 C LIG 1 4.880 3.447 -2.837 0.00 0.00 +0.277 C ATOM 21 O LIG 1 5.575 2.404 -2.162 0.00 0.00 -0.493 OA ENDBRANCH 10 21 ENDBRANCH 1 18 BRANCH 2 22 ATOM 22 C LIG 1 0.812 -1.700 0.101 0.00 0.00 -0.021 A ATOM 23 C LIG 1 1.167 -2.647 1.079 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.424 -3.975 0.728 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.330 -4.372 -0.603 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 1.643 -6.008 -1.030 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.983 -3.452 -1.588 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.726 -2.124 -1.238 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 -4.415 0.762 -0.335 0.00 0.00 +0.059 C ATOM 30 C LIG 1 -4.971 1.809 0.643 0.00 0.00 +0.039 C ATOM 31 C LIG 1 -5.522 3.013 -0.104 0.00 0.00 +0.160 C ATOM 32 O LIG 1 -6.599 2.640 -0.963 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -6.386 1.452 -1.725 0.00 0.00 +0.160 C ATOM 34 C LIG 1 -4.937 0.992 -1.763 0.00 0.00 +0.039 C ENDBRANCH 6 29 BRANCH 7 35 ATOM 35 C LIG 1 -2.648 -1.009 1.519 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -2.768 -2.431 0.979 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -1.878 -0.963 2.839 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 5