REMARK Name = BDB061264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.904 4.543 -0.104 0.00 0.00 -0.287 OA ATOM 2 C LIG 1 -2.728 3.342 0.074 0.00 0.00 +0.197 A ATOM 3 C LIG 1 -2.345 2.456 -1.032 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -2.148 1.097 -0.767 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -1.788 0.214 -1.803 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -1.641 0.739 -3.100 0.00 0.00 +0.128 A ATOM 7 C LIG 1 -1.833 2.095 -3.366 0.00 0.00 +0.092 A ATOM 8 O LIG 1 -2.297 0.577 0.499 0.00 0.00 -0.454 OA ATOM 9 C LIG 1 -2.687 1.416 1.528 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -2.183 2.951 -2.329 0.00 0.00 +0.135 A ATOM 11 C LIG 1 -2.899 2.732 1.397 0.00 0.00 +0.098 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -2.838 0.747 2.830 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -4.018 0.876 3.581 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -4.154 0.227 4.812 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.110 -0.555 5.292 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -1.936 -0.699 4.563 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -1.801 -0.052 3.333 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 -3.198 -1.205 6.486 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -4.064 -1.014 6.883 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 9 12 BRANCH 6 20 ATOM 20 O LIG 1 -1.319 -0.105 -4.127 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 -1.160 0.416 -4.931 0.00 0.00 +0.292 HD ENDBRANCH 6 20 BRANCH 10 22 ATOM 22 O LIG 1 -2.359 4.269 -2.655 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 -2.602 4.760 -1.837 0.00 0.00 +0.292 HD ENDBRANCH 10 22 BRANCH 5 24 ATOM 24 C LIG 1 -1.544 -1.259 -1.536 0.00 0.00 +0.127 C BRANCH 24 25 ATOM 25 N LIG 1 -0.117 -1.595 -1.429 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 0.499 -1.099 -0.185 0.00 0.00 +0.100 C ATOM 27 C LIG 1 1.835 -1.798 0.187 0.00 0.00 +0.100 C ATOM 28 N LIG 1 2.551 -2.438 -0.933 0.00 0.00 -0.296 NA ATOM 29 C LIG 1 1.630 -3.404 -1.581 0.00 0.00 +0.100 C ATOM 30 C LIG 1 0.119 -3.037 -1.571 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 3.030 -1.452 -1.922 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 C LIG 1 4.072 -0.500 -1.367 0.00 0.00 -0.033 A ATOM 33 C LIG 1 3.843 0.885 -1.369 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.805 1.761 -0.862 0.00 0.00 +0.020 A ATOM 35 C LIG 1 6.000 1.258 -0.352 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 7.184 2.340 0.274 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 6.244 -0.113 -0.345 0.00 0.00 +0.020 A ATOM 38 C LIG 1 5.282 -0.990 -0.852 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8