REMARK Name = BDB035806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.717 0.899 0.238 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.491 1.604 0.172 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.740 2.735 -0.200 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.541 0.701 0.662 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.898 0.938 0.787 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.703 -0.092 1.294 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.115 -1.333 1.639 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.731 -1.559 1.502 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.958 -0.511 1.008 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.513 -0.448 0.753 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.424 1.016 -0.389 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -3.136 0.558 -0.040 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.003 1.389 -0.123 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.195 2.701 -0.567 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.466 3.174 -0.908 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.574 2.340 -0.817 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.622 0.071 -0.292 0.00 0.00 +0.126 C BRANCH 17 20 ATOM 18 C LIG 1 -4.594 -0.807 -3.129 0.00 0.00 +0.151 C ATOM 19 N LIG 1 -5.929 -0.389 -2.794 0.00 0.00 -0.320 N ATOM 20 C LIG 1 -6.417 0.009 -1.572 0.00 0.00 +0.144 A ATOM 21 N LIG 1 -7.699 0.289 -1.716 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -8.047 0.083 -3.027 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 -6.974 -0.318 -3.663 0.00 0.00 +0.224 A ENDBRANCH 17 20 BRANCH 17 24 ATOM 24 C LIG 1 -6.504 0.466 0.925 0.00 0.00 +0.143 C ATOM 25 C LIG 1 -5.828 0.299 2.336 0.00 0.00 +0.111 C ATOM 26 S LIG 1 -6.444 -1.407 2.466 0.00 0.00 -0.154 S ATOM 27 C LIG 1 -7.599 -0.599 1.305 0.00 0.00 +0.111 C ATOM 28 F LIG 1 -7.009 1.718 0.738 0.00 0.00 -0.239 F ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.102 -2.875 1.871 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.993 -3.813 2.291 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.188 -2.744 2.871 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.429 -3.432 0.827 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.197 0.113 1.429 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 5.853 -0.090 0.137 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 5.522 -0.968 -0.262 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 7.319 0.015 0.232 0.00 0.00 +0.017 C ATOM 37 C LIG 1 7.904 -0.508 -1.115 0.00 0.00 +0.022 C ATOM 38 C LIG 1 8.912 -1.330 -0.283 0.00 0.00 +0.004 C ATOM 39 C LIG 1 7.905 -1.269 0.885 0.00 0.00 +0.022 C ATOM 40 C LIG 1 7.838 1.371 0.673 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8