REMARK Name = BDB033866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.243 -1.463 -0.499 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.832 -1.502 -1.743 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.216 -1.308 -2.526 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.867 -1.247 0.541 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.227 -1.121 -1.958 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.311 0.422 -1.857 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.098 0.942 -0.862 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.508 0.334 -0.170 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -1.647 1.128 -2.620 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.188 2.368 -0.601 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -4.655 2.736 -0.405 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -5.410 3.160 -1.514 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.764 3.475 -1.379 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.385 3.364 -0.137 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.655 2.935 0.970 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.302 2.617 0.837 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -2.276 2.825 0.536 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -1.864 4.169 0.577 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -1.057 4.643 1.613 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -0.659 3.786 2.634 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.064 2.455 2.616 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.862 1.974 1.574 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.257 -1.934 -1.158 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.188 -3.434 -1.466 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -4.104 -4.280 -0.575 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -5.592 -4.004 -0.796 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -6.413 -4.888 0.022 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -6.197 -4.744 1.007 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -6.175 -5.859 -0.175 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.277 -1.737 -0.496 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 3.105 -0.654 0.789 0.00 0.00 +0.234 C ATOM 32 N LIG 1 1.807 -1.098 0.705 0.00 0.00 -0.302 N ATOM 33 H LIG 1 1.173 -1.022 1.495 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.914 -0.805 -0.125 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 3.431 0.110 2.089 0.00 0.00 +0.165 C BRANCH 35 37 ATOM 36 C LIG 1 5.635 -0.757 2.760 0.00 0.00 +0.213 C ATOM 37 N LIG 1 4.878 0.258 2.220 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.317 0.842 1.512 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 5.150 -1.716 3.352 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 7.947 -1.692 3.122 0.00 0.00 +0.013 C ATOM 41 C LIG 1 7.123 -0.547 2.561 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 2.707 1.463 2.110 0.00 0.00 +0.094 C BRANCH 42 43 ATOM 43 C LIG 1 3.060 2.323 0.931 0.00 0.00 +0.082 A ATOM 44 S LIG 1 1.889 2.673 -0.275 0.00 0.00 -0.072 S ATOM 45 C LIG 1 3.057 3.592 -1.142 0.00 0.00 +0.039 A ATOM 46 C LIG 1 4.267 3.562 -0.445 0.00 0.00 +0.078 A ATOM 47 C LIG 1 5.375 4.252 -0.980 0.00 0.00 +0.029 A ATOM 48 C LIG 1 5.243 4.947 -2.188 0.00 0.00 +0.002 A ATOM 49 C LIG 1 4.026 4.963 -2.864 0.00 0.00 +0.001 A ATOM 50 C LIG 1 2.912 4.288 -2.353 0.00 0.00 +0.017 A ATOM 51 N LIG 1 4.257 2.836 0.736 0.00 0.00 -0.244 NA ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 52 ATOM 52 C LIG 1 1.645 -3.240 -0.556 0.00 0.00 +0.015 C ATOM 53 C LIG 1 0.944 -4.053 0.539 0.00 0.00 +0.010 C BRANCH 52 54 ATOM 54 C LIG 1 1.385 -3.832 -1.957 0.00 0.00 +0.002 C ATOM 55 C LIG 1 2.026 -5.199 -2.163 0.00 0.00 +0.004 C ENDBRANCH 52 54 ENDBRANCH 30 52 ENDBRANCH 1 30 TORSDOF 19