REMARK Name = BDB033155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.646 -1.982 0.704 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.313 -1.967 1.105 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.804 -2.979 1.846 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -2.635 -3.973 2.192 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.933 -4.064 1.877 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.413 -3.045 1.143 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.450 -0.900 0.790 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.016 -0.959 0.835 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.015 0.353 0.006 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.087 1.643 0.838 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.520 2.193 0.840 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.508 1.121 0.697 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.406 0.468 -0.620 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.969 0.377 -1.157 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.462 -0.053 -0.364 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.872 1.609 0.986 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.975 0.515 0.995 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.316 0.112 -0.344 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.476 0.759 -0.868 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.730 0.295 -0.104 0.00 0.00 +0.102 C ATOM 21 C LIG 1 7.450 0.203 1.404 0.00 0.00 +0.025 C ATOM 22 C LIG 1 6.205 0.994 1.788 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.120 -1.039 -0.620 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.452 -1.786 -0.415 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.709 -1.550 -0.441 0.00 0.00 +0.033 S ATOM 26 O LIG 1 10.184 -1.088 0.843 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.713 -2.953 -0.792 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.650 -0.709 -1.746 0.00 0.00 +0.148 C ATOM 29 C LIG 1 12.134 -0.661 -1.498 0.00 0.00 +0.029 C ATOM 30 C LIG 1 11.304 0.586 -1.348 0.00 0.00 +0.029 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 -4.197 -0.948 0.002 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.621 -0.225 -1.752 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.742 -1.196 -1.240 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -4.422 -2.305 -2.035 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -4.992 -2.444 -3.303 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.858 -1.468 -3.788 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.386 -1.606 -5.010 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.171 -0.350 -3.030 0.00 0.00 +0.055 A BRANCH 32 42 ATOM 39 C LIG 1 -8.912 -0.219 -0.332 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -7.601 -0.227 0.460 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -6.745 0.936 0.123 0.00 0.00 -0.287 N ATOM 42 C LIG 1 -5.912 1.004 -0.994 0.00 0.00 +0.251 C ATOM 43 O LIG 1 -5.388 2.038 -1.399 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 -6.999 2.196 0.855 0.00 0.00 +0.099 C ATOM 45 C LIG 1 -8.079 3.048 0.180 0.00 0.00 +0.030 C ATOM 46 C LIG 1 -7.332 1.944 2.337 0.00 0.00 +0.182 C ATOM 47 O LIG 1 -8.344 0.940 2.493 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 -7.870 -0.308 1.974 0.00 0.00 +0.182 C ENDBRANCH 32 42 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 9