REMARK Name = BDB063116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.079 -1.366 1.296 0.00 0.00 +0.125 A ATOM 2 N LIG 1 0.812 -2.029 0.154 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 -0.188 -2.939 0.156 0.00 0.00 +0.117 A ATOM 4 C LIG 1 -0.973 -3.247 1.260 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.672 -2.572 2.442 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.353 -1.626 2.459 0.00 0.00 +0.044 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.093 -0.398 1.363 0.00 0.00 -0.268 N ATOM 8 H LIG 1 2.750 -0.582 2.107 0.00 0.00 +0.156 HD BRANCH 7 13 ATOM 9 C LIG 1 5.182 1.764 -2.797 0.00 0.00 +0.047 C ATOM 10 C LIG 1 4.380 1.190 -1.677 0.00 0.00 -0.006 A ATOM 11 C LIG 1 4.880 0.911 -0.414 0.00 0.00 +0.079 A ATOM 12 N LIG 1 4.119 0.370 0.566 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 2.829 0.114 0.297 0.00 0.00 +0.221 A ATOM 14 N LIG 1 2.254 0.400 -0.877 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.038 0.920 -1.836 0.00 0.00 +0.120 A BRANCH 11 16 ATOM 16 C LIG 1 6.275 1.156 -0.014 0.00 0.00 +0.003 A ATOM 17 C LIG 1 6.818 2.453 -0.022 0.00 0.00 +0.039 A ATOM 18 C LIG 1 8.157 2.678 0.362 0.00 0.00 +0.079 A ATOM 19 C LIG 1 8.933 1.589 0.765 0.00 0.00 +0.039 A ATOM 20 S LIG 1 10.511 2.147 1.177 0.00 0.00 -0.075 S ATOM 21 C LIG 1 10.035 3.746 0.794 0.00 0.00 +0.157 A ATOM 22 C LIG 1 8.417 0.286 0.799 0.00 0.00 +0.018 A ATOM 23 N LIG 1 8.799 3.906 0.381 0.00 0.00 -0.247 NA ATOM 24 C LIG 1 7.086 0.093 0.409 0.00 0.00 +0.011 A ENDBRANCH 11 16 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 C LIG 1 -2.081 -4.265 1.175 0.00 0.00 +0.121 C BRANCH 25 26 ATOM 26 N LIG 1 -3.417 -3.763 0.842 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 -4.074 -3.006 1.919 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -5.302 -2.213 1.437 0.00 0.00 +0.126 C ATOM 29 N LIG 1 -4.942 -1.263 0.388 0.00 0.00 -0.265 N ATOM 30 C LIG 1 -5.613 -0.063 0.286 0.00 0.00 +0.403 C ATOM 31 O LIG 1 -6.561 0.244 0.998 0.00 0.00 -0.226 OA ATOM 32 C LIG 1 -3.806 -1.620 -0.465 0.00 0.00 +0.126 C ATOM 33 C LIG 1 -3.550 -3.139 -0.484 0.00 0.00 +0.104 C BRANCH 30 34 ATOM 34 O LIG 1 -5.092 0.727 -0.687 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.634 2.045 -0.955 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -5.478 2.969 0.257 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -4.772 2.592 -2.103 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -7.088 1.963 -1.433 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 7