REMARK Name = BDB033232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.660 -2.049 -0.891 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.381 -2.567 -1.059 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.191 -3.736 -1.714 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -4.273 -4.341 -2.229 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.535 -3.902 -2.153 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -5.697 -2.747 -1.483 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.239 -1.923 -0.535 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.902 -2.189 -0.998 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.497 -0.810 -0.420 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.110 -0.851 0.992 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.645 -0.806 0.944 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.148 -1.361 -0.305 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.759 -0.591 -1.484 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.361 0.034 -1.358 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -2.011 -0.505 -0.464 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.549 -1.792 -0.274 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.646 -0.822 0.242 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.855 -1.572 0.487 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.772 -1.549 -0.607 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.362 -0.136 -0.774 0.00 0.00 +0.103 C ATOM 21 C LIG 1 6.306 0.938 -0.468 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.896 0.392 -0.667 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.516 0.003 0.156 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 8.214 0.023 1.132 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.551 1.286 -0.123 0.00 0.00 +0.097 S ATOM 26 O LIG 1 10.005 1.240 -1.492 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 8.934 2.461 0.444 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.824 0.803 0.882 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 11.789 1.889 1.164 0.00 0.00 +0.132 C ATOM 30 C LIG 1 11.515 -0.435 0.458 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.913 -0.877 -0.239 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.685 0.291 1.672 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.309 -0.930 1.082 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -5.344 -2.096 1.860 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -5.745 -2.035 3.198 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.093 -0.812 3.763 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.464 -0.760 5.049 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.055 0.357 3.018 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.752 2.185 0.458 0.00 0.00 -0.286 N ATOM 40 C LIG 1 -5.586 1.550 0.912 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.455 1.999 0.751 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -7.396 3.675 -1.467 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -6.592 3.510 -0.180 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -6.912 4.626 0.817 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -8.125 1.657 0.677 0.00 0.00 +0.221 C BRANCH 45 46 ATOM 46 C LIG 1 -8.633 0.609 -0.321 0.00 0.00 +0.405 C ATOM 47 F LIG 1 -7.880 -0.511 -0.312 0.00 0.00 -0.169 F ATOM 48 F LIG 1 -8.666 1.075 -1.585 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -9.896 0.241 0.004 0.00 0.00 -0.169 F ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 12