REMARK Name = BDB020394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.253 -0.337 0.638 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.095 -0.293 -0.826 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -2.142 0.813 -1.330 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -0.935 0.963 -0.478 0.00 0.00 -0.286 N ATOM 5 C LIG 1 0.269 1.313 -1.064 0.00 0.00 +0.233 C ATOM 6 O LIG 1 0.319 1.624 -2.261 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -1.136 0.862 0.974 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -2.603 0.721 1.404 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -6.519 -2.037 3.516 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -5.362 -2.382 2.592 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.798 -2.639 1.156 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.739 -2.067 0.392 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -4.138 -1.188 1.237 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -4.441 -1.235 2.495 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -5.982 -4.104 0.828 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -7.269 -4.664 0.830 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.454 -6.020 0.554 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.357 -6.833 0.278 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.073 -6.292 0.278 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.886 -4.936 0.553 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -2.875 2.162 -1.535 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -2.039 3.216 -1.833 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -1.109 2.976 -2.173 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -4.098 2.277 -1.538 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.559 4.517 -2.174 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -1.423 5.486 -2.152 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -1.003 6.294 -0.700 0.00 0.00 -0.100 S ATOM 28 C LIG 1 0.287 7.121 -1.457 0.00 0.00 +0.045 A ATOM 29 C LIG 1 0.402 6.792 -2.788 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -0.586 5.848 -3.191 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 1.553 1.310 -0.192 0.00 0.00 +0.138 C BRANCH 31 32 ATOM 32 N LIG 1 2.553 2.205 -0.807 0.00 0.00 -0.320 NA ATOM 33 H LIG 1 2.664 1.922 -1.785 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 2.156 3.144 -0.868 0.00 0.00 +0.119 HD ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 2.092 -0.124 -0.072 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 2.992 -0.371 1.146 0.00 0.00 +0.003 C BRANCH 36 37 ATOM 37 C LIG 1 4.340 0.358 1.185 0.00 0.00 +0.015 C BRANCH 37 38 ATOM 38 C LIG 1 5.266 -0.015 0.018 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 N LIG 1 6.586 0.632 0.111 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 7.286 0.632 -1.184 0.00 0.00 +0.084 C ATOM 41 C LIG 1 7.816 -0.741 -1.602 0.00 0.00 +0.015 C ATOM 42 C LIG 1 8.707 -1.340 -0.519 0.00 0.00 +0.002 C ATOM 43 C LIG 1 8.010 -1.319 0.837 0.00 0.00 +0.015 C ATOM 44 C LIG 1 7.455 0.072 1.158 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 12