REMARK Name = BDB016805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.792 0.275 -0.865 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.898 0.173 0.214 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.659 0.314 -0.327 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.765 0.349 0.069 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.389 0.706 -1.250 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.427 0.804 -2.297 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.574 1.071 -3.478 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.838 0.555 -1.652 0.00 0.00 +0.150 A ATOM 9 N LIG 1 2.145 0.541 -1.995 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.788 0.970 -1.398 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -3.614 1.128 -0.268 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -4.991 1.375 -0.428 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -5.511 1.468 -1.704 0.00 0.00 +0.170 A ATOM 14 O LIG 1 -6.847 1.712 -1.625 0.00 0.00 -0.354 OA ATOM 15 N LIG 1 -7.231 1.786 -0.295 0.00 0.00 -0.082 NA ATOM 16 C LIG 1 -4.760 1.330 -2.869 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -5.327 1.426 -4.250 0.00 0.00 +0.048 C ATOM 18 C LIG 1 -6.114 1.579 0.415 0.00 0.00 +0.088 A ATOM 19 C LIG 1 -6.160 1.590 1.894 0.00 0.00 +0.070 C ATOM 20 C LIG 1 -3.383 1.076 -2.670 0.00 0.00 +0.030 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 -1.263 -0.980 0.617 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.254 -2.150 -0.165 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.716 -3.362 0.354 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.193 -3.418 1.660 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.759 -4.910 2.302 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.212 -2.273 2.453 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.749 -1.061 1.935 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 6.970 -0.081 -0.585 0.00 0.00 +0.214 A ATOM 29 N LIG 1 6.217 -1.153 -0.260 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 4.876 -1.009 -0.384 0.00 0.00 +0.126 A ATOM 31 C LIG 1 4.244 0.167 -0.775 0.00 0.00 +0.036 A ATOM 32 C LIG 1 5.058 1.248 -1.117 0.00 0.00 +0.018 A ATOM 33 C LIG 1 6.443 1.126 -1.017 0.00 0.00 +0.068 A BRANCH 28 35 ATOM 34 C LIG 1 8.818 -1.430 -0.099 0.00 0.00 +0.279 C ATOM 35 O LIG 1 8.346 -0.146 -0.491 0.00 0.00 -0.480 OA ENDBRANCH 28 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 2.273 0.047 1.620 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.086 -1.376 2.142 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.581 1.072 2.520 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5