REMARK Name = BDB010597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.596 0.372 -0.622 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.689 1.706 -0.283 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.926 1.802 0.341 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.416 2.928 0.883 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 1.587 3.964 0.767 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.371 3.988 0.172 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 2.590 0.616 0.329 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.099 2.847 -0.383 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.805 -0.224 -0.298 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.053 -1.537 -0.560 0.00 0.00 -0.293 N ATOM 11 C LIG 1 3.009 -2.189 0.365 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.360 -3.583 -0.175 0.00 0.00 +0.139 C ATOM 13 C LIG 1 4.066 -4.225 1.005 0.00 0.00 +0.033 C ATOM 14 C LIG 1 3.308 -3.695 2.228 0.00 0.00 +0.004 C ATOM 15 O LIG 1 4.153 -3.528 -1.358 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 3.826 -2.373 -2.158 0.00 0.00 +0.179 C ATOM 17 C LIG 1 2.439 -2.528 1.735 0.00 0.00 +0.025 C ATOM 18 C LIG 1 2.373 -1.869 -1.983 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 2.032 5.255 1.340 0.00 0.00 +0.220 A ATOM 20 N LIG 1 1.233 6.330 1.232 0.00 0.00 -0.269 N ATOM 21 H LIG 1 0.330 6.379 0.789 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 1.868 7.349 1.823 0.00 0.00 +0.440 A ATOM 23 O LIG 1 1.450 8.492 1.920 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 3.070 6.893 2.303 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 3.139 5.503 1.962 0.00 0.00 -0.051 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -1.378 2.950 -1.060 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -1.484 2.896 -2.457 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -2.732 3.010 -3.062 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -2.882 2.923 -4.768 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -3.846 3.185 -2.256 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -3.787 3.258 -0.905 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -2.558 3.152 -0.344 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 -0.556 -0.342 -1.147 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 -4.835 -2.149 1.861 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -4.188 -1.708 0.548 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -3.260 -2.814 0.015 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.186 -2.241 -0.901 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.244 -1.286 -0.139 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.976 -0.531 0.990 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.464 -0.358 0.701 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5