REMARK Name = BDB055011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.201 -2.341 -2.479 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.441 -1.527 -3.320 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.212 -1.020 -2.886 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.720 -1.324 -1.610 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.461 -2.175 -0.790 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.692 -2.683 -1.223 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.504 -0.731 -1.237 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.935 -0.139 -1.938 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.161 -0.828 -0.013 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.767 -1.469 0.954 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.468 -0.011 -0.029 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -3.230 0.051 1.223 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 -3.780 -1.225 1.687 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -4.123 -0.969 3.152 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -3.477 0.367 3.514 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -2.534 0.653 2.353 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 -5.603 -1.072 3.502 0.00 0.00 +0.220 C ATOM 18 N LIG 1 -6.550 -0.318 2.846 0.00 0.00 -0.301 N ATOM 19 C LIG 1 -7.954 -0.445 3.209 0.00 0.00 +0.108 C ATOM 20 C LIG 1 -8.710 0.281 2.104 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -7.726 1.362 1.680 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -6.381 0.648 1.768 0.00 0.00 +0.108 C ATOM 23 O LIG 1 -5.937 -1.839 4.415 0.00 0.00 -0.275 OA ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 S LIG 1 4.804 -2.936 -2.977 0.00 0.00 -0.048 S BRANCH 24 31 ATOM 25 C LIG 1 6.051 0.732 -2.395 0.00 0.00 +0.153 A ATOM 26 C LIG 1 6.982 0.856 -3.485 0.00 0.00 +0.105 A ATOM 27 N LIG 1 7.151 -0.213 -4.310 0.00 0.00 -0.234 N ATOM 28 C LIG 1 8.063 0.102 -5.282 0.00 0.00 +0.113 A ATOM 29 C LIG 1 8.488 1.396 -5.071 0.00 0.00 +0.022 A ATOM 30 N LIG 1 6.509 -1.378 -4.190 0.00 0.00 -0.139 NA ATOM 31 C LIG 1 5.689 -1.420 -3.189 0.00 0.00 +0.214 A ATOM 32 C LIG 1 7.800 1.878 -3.929 0.00 0.00 +0.033 A ATOM 33 N LIG 1 5.445 -0.412 -2.290 0.00 0.00 -0.203 NA BRANCH 25 34 ATOM 34 N LIG 1 5.853 1.794 -1.543 0.00 0.00 -0.281 N ATOM 35 H LIG 1 6.455 2.597 -1.656 0.00 0.00 +0.155 HD BRANCH 34 41 ATOM 36 C LIG 1 2.318 0.987 1.881 0.00 0.00 +0.065 C ATOM 37 C LIG 1 3.416 1.470 1.018 0.00 0.00 +0.035 A ATOM 38 N LIG 1 4.072 2.645 1.240 0.00 0.00 -0.280 N ATOM 39 H LIG 1 3.920 3.315 1.986 0.00 0.00 +0.189 HD ATOM 40 N LIG 1 5.022 2.913 0.329 0.00 0.00 -0.158 NA ATOM 41 C LIG 1 5.010 1.858 -0.493 0.00 0.00 +0.146 A ATOM 42 C LIG 1 4.016 0.932 -0.100 0.00 0.00 +0.068 A ENDBRANCH 34 41 ENDBRANCH 25 34 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 8