REMARK Name = BDB033177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.345 -2.469 -0.419 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.178 -2.373 0.692 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.222 -3.276 0.740 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -4.495 -4.178 -0.223 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -3.650 -4.165 -1.261 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.579 -3.370 -1.403 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.905 0.675 -2.241 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.582 0.233 -0.874 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.081 0.175 -0.592 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.403 -0.812 -1.557 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.072 -2.197 -0.958 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.197 -1.637 -0.527 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.135 -0.676 -1.617 0.00 0.00 +0.115 C ATOM 14 C LIG 1 1.104 -0.880 -2.918 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.809 0.446 -3.196 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.369 2.077 -2.305 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.264 1.687 -0.390 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.184 2.658 0.112 0.00 0.00 +0.180 C ATOM 19 O LIG 1 4.890 2.317 -0.390 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.823 2.330 -1.822 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.823 1.333 -2.418 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.235 1.624 -1.920 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.612 2.116 0.024 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.910 3.063 -0.217 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.223 1.608 1.500 0.00 0.00 +0.029 S ATOM 26 O LIG 1 8.114 1.422 2.407 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.306 2.520 1.795 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 10.587 -0.635 2.260 0.00 0.00 +0.029 C ATOM 29 C LIG 1 9.919 0.018 1.066 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.023 -1.554 1.780 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.786 -0.215 1.571 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -3.633 0.646 0.857 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.283 1.991 0.687 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.142 2.482 1.309 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -1.816 3.772 1.162 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -1.334 1.657 2.082 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -1.657 0.306 2.216 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.815 0.163 0.135 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.014 -0.132 0.801 0.00 0.00 -0.292 N ATOM 40 O LIG 1 -4.664 0.027 -1.080 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.062 -0.846 -0.024 0.00 0.00 +0.081 C ATOM 42 C LIG 1 -8.414 -0.129 -0.221 0.00 0.00 +0.054 C ATOM 43 C LIG 1 -9.094 -1.513 -0.097 0.00 0.00 +0.118 C ATOM 44 C LIG 1 -7.831 -2.001 0.653 0.00 0.00 +0.054 C BRANCH 43 45 ATOM 45 O LIG 1 -10.320 -1.542 0.653 0.00 0.00 -0.392 OA ATOM 46 H LIG 1 -10.553 -2.484 0.717 0.00 0.00 +0.210 HD ENDBRANCH 43 45 ENDBRANCH 39 41 BRANCH 39 47 ATOM 47 C LIG 1 -6.408 0.362 2.150 0.00 0.00 +0.070 C ATOM 48 C LIG 1 -6.422 1.888 2.249 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -5.645 -0.275 3.307 0.00 0.00 +0.028 C ENDBRANCH 39 47 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12