REMARK Name = BDB064144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.371 1.867 -1.065 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.558 2.080 0.383 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.652 1.767 1.158 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.622 1.938 2.383 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.578 2.796 0.954 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.146 3.563 -0.235 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.932 2.612 -1.404 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.200 -0.439 -0.445 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.323 -0.055 0.485 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.196 0.391 -1.466 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.297 0.033 -2.635 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 0.463 -1.849 -0.632 0.00 0.00 +0.142 C BRANCH 12 17 ATOM 13 C LIG 1 4.713 -2.613 -1.218 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.242 -2.074 -0.020 0.00 0.00 +0.029 A ATOM 15 C LIG 1 2.875 -1.833 0.164 0.00 0.00 +0.048 A ATOM 16 CL LIG 1 2.408 -1.163 1.693 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 1.934 -2.118 -0.846 0.00 0.00 +0.006 A ATOM 18 C LIG 1 2.424 -2.666 -2.045 0.00 0.00 +0.048 A ATOM 19 CL LIG 1 1.393 -3.095 -3.366 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 3.793 -2.906 -2.227 0.00 0.00 +0.029 A BRANCH 13 23 ATOM 21 C LIG 1 7.166 -0.507 -1.122 0.00 0.00 +0.067 C ATOM 22 C LIG 1 7.217 -1.975 -1.357 0.00 0.00 +0.053 A ATOM 23 C LIG 1 6.143 -2.854 -1.406 0.00 0.00 +0.042 A ATOM 24 S LIG 1 6.716 -4.445 -1.720 0.00 0.00 -0.075 S ATOM 25 C LIG 1 8.318 -3.847 -1.759 0.00 0.00 +0.156 A ATOM 26 N LIG 1 8.461 -2.558 -1.557 0.00 0.00 -0.252 NA ENDBRANCH 13 23 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 0.417 4.769 -0.465 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -0.516 4.611 -0.236 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -2.923 1.170 0.500 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.086 2.199 0.329 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -5.304 1.484 -0.299 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -3.673 3.337 -0.623 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.534 2.826 1.664 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -3.304 0.075 1.401 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.313 0.311 2.389 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.131 -1.244 1.056 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -2.858 -1.632 -0.072 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.279 -2.221 2.174 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -4.403 -3.244 2.078 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -4.492 -2.143 3.091 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -2.029 -2.668 2.736 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -1.026 -3.022 3.199 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10