REMARK Name = BDB006571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.442 0.439 0.395 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.289 -0.599 0.042 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.050 -0.798 1.189 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.961 -1.851 1.266 0.00 0.00 +0.061 A ATOM 5 C LIG 1 3.051 -2.652 0.142 0.00 0.00 +0.112 A ATOM 6 N LIG 1 2.337 -2.444 -0.991 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.778 0.148 2.136 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 1.462 -1.409 -1.083 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.888 0.952 1.601 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.969 -3.817 0.097 0.00 0.00 +0.201 A ATOM 11 N LIG 1 4.862 -4.051 1.073 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.075 -3.533 1.906 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.537 -5.157 0.724 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.443 -5.664 1.366 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.044 -5.614 -0.468 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.014 -4.698 -0.850 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 0.829 -1.216 -2.377 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.031 -0.053 -3.134 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.405 0.092 -4.367 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.627 1.521 -5.291 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.403 -0.936 -4.824 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.613 -2.084 -4.138 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.024 -2.203 -2.946 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.406 2.095 2.153 0.00 0.00 -0.292 N ATOM 25 C LIG 1 0.490 3.397 1.426 0.00 0.00 +0.132 C ATOM 26 C LIG 1 0.875 4.423 2.510 0.00 0.00 +0.031 C ATOM 27 C LIG 1 0.348 3.790 3.786 0.00 0.00 +0.021 C ATOM 28 C LIG 1 0.690 2.321 3.575 0.00 0.00 +0.109 C BRANCH 25 29 ATOM 29 C LIG 1 1.336 3.525 0.169 0.00 0.00 +0.099 A ATOM 30 S LIG 1 3.054 3.352 0.200 0.00 0.00 -0.079 S ATOM 31 C LIG 1 3.106 3.603 -1.492 0.00 0.00 +0.066 A ATOM 32 C LIG 1 1.830 3.791 -1.974 0.00 0.00 +0.119 A ATOM 33 N LIG 1 0.823 3.729 -1.032 0.00 0.00 -0.250 NA ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 34 ATOM 34 C LIG 1 -0.788 0.815 -0.283 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 -5.822 -2.116 0.323 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -4.716 -1.063 0.281 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.159 -0.920 -1.141 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.019 0.093 -1.198 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -1.893 -0.257 -0.213 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -2.453 -0.402 1.211 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.598 -1.412 1.270 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 6