REMARK Name = BDB011323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.792 0.265 -1.057 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.876 0.027 -0.020 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.310 -0.310 -0.605 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.681 -0.707 -0.183 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.283 -0.979 -1.521 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.373 -0.791 -2.587 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.496 -1.042 -3.773 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.155 -0.350 -1.962 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.148 0.026 -2.270 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.596 -1.389 -1.703 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.388 -0.865 -2.891 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.010 0.060 -3.601 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.636 -1.421 -3.077 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.147 -1.073 -3.880 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.236 -2.275 -2.188 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.593 -2.648 -1.075 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.329 -3.693 0.076 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.242 -2.193 -0.835 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.742 1.513 -0.562 0.00 0.00 +0.321 A ATOM 20 N LIG 1 5.481 0.228 -0.279 0.00 0.00 -0.159 NA ATOM 21 C LIG 1 4.202 -0.163 -0.450 0.00 0.00 +0.230 A ATOM 22 C LIG 1 3.182 0.678 -0.869 0.00 0.00 +0.078 A ATOM 23 C LIG 1 3.582 1.972 -1.134 0.00 0.00 +0.131 A ATOM 24 N LIG 1 4.846 2.416 -0.982 0.00 0.00 -0.202 NA BRANCH 19 26 ATOM 25 C LIG 1 7.960 1.009 -0.034 0.00 0.00 +0.280 C ATOM 26 O LIG 1 7.020 2.004 -0.413 0.00 0.00 -0.466 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 3.863 -1.475 -0.159 0.00 0.00 -0.479 OA ATOM 28 C LIG 1 4.986 -2.302 0.125 0.00 0.00 +0.279 C ENDBRANCH 21 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -2.450 0.370 0.564 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -3.026 0.085 1.813 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.756 1.059 2.502 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.929 2.331 1.949 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.370 2.625 0.703 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.640 1.652 0.015 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.678 3.327 2.657 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -5.284 4.128 3.238 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.183 0.128 1.408 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.710 1.450 2.007 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.710 -1.077 2.221 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7