REMARK Name = BDB054444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.818 -1.097 -0.106 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.222 0.075 -0.572 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.837 0.022 -1.495 0.00 0.00 -0.044 A ATOM 4 C LIG 1 -1.289 -1.222 -1.949 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.698 -2.395 -1.483 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.349 -2.330 -0.565 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.847 -1.175 0.792 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.414 0.059 1.243 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.567 -0.249 2.197 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.424 -3.251 0.915 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.106 -1.947 0.976 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.791 -0.705 1.482 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.829 0.167 1.236 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.723 -0.562 0.594 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.343 -1.865 0.402 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.031 -0.171 0.075 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.869 -1.079 -0.591 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.116 -0.677 -1.078 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.541 0.638 -0.905 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.722 1.553 -0.247 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.476 1.149 0.240 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.481 1.300 -1.975 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 -2.387 1.961 -0.913 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -2.752 3.409 -1.335 0.00 0.00 +0.104 C ATOM 25 C LIG 1 -3.995 3.959 -0.614 0.00 0.00 +0.034 C ATOM 26 C LIG 1 -4.345 3.156 0.632 0.00 0.00 +0.112 C ATOM 27 N LIG 1 -4.564 1.760 0.288 0.00 0.00 -0.267 N ATOM 28 C LIG 1 -5.602 1.061 0.880 0.00 0.00 +0.403 C ATOM 29 O LIG 1 -6.364 1.534 1.714 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -3.654 1.131 -0.664 0.00 0.00 +0.115 C BRANCH 24 31 ATOM 31 C LIG 1 -1.580 4.347 -1.088 0.00 0.00 +0.308 C ATOM 32 O LIG 1 -0.663 4.132 -0.311 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -1.645 5.479 -1.825 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -2.426 5.545 -2.406 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 24 31 BRANCH 28 35 ATOM 35 O LIG 1 -5.687 -0.215 0.416 0.00 0.00 -0.450 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.719 -1.006 1.019 0.00 0.00 +0.236 C BRANCH 36 37 ATOM 37 C LIG 1 -6.658 -2.425 0.439 0.00 0.00 +0.021 C ATOM 38 C LIG 1 -5.318 -3.098 0.748 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -7.813 -3.270 0.974 0.00 0.00 +0.010 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12