REMARK Name = BDB039086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.551 -0.954 1.416 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.473 -1.330 0.635 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -4.327 -0.428 0.601 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.083 -1.014 -0.016 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.072 -2.305 -0.593 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.902 -2.823 -1.162 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.715 -2.084 -1.192 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.734 -0.807 -0.617 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.234 0.172 -0.433 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -0.405 1.300 0.063 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.660 1.008 0.362 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -4.321 -3.150 -0.552 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.887 -0.270 -0.063 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.581 -2.295 -0.451 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -6.543 -0.000 2.185 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 0.118 2.703 0.274 0.00 0.00 +0.055 C ATOM 17 C LIG 1 0.977 3.297 -0.849 0.00 0.00 +0.012 C ATOM 18 C LIG 1 2.413 3.585 -0.411 0.00 0.00 +0.015 C ATOM 19 C LIG 1 2.490 4.498 0.824 0.00 0.00 +0.098 C ATOM 20 C LIG 1 1.334 4.287 1.812 0.00 0.00 +0.015 C ATOM 21 C LIG 1 0.693 2.909 1.681 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 2.558 5.959 0.425 0.00 0.00 +0.308 C ATOM 23 O LIG 1 2.302 6.439 -0.665 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 2.951 6.748 1.444 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 2.945 7.651 1.064 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -8.764 -1.408 2.035 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -7.633 -1.764 1.240 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 1.634 -0.017 -0.777 0.00 0.00 +0.127 C BRANCH 28 29 ATOM 29 C LIG 1 2.586 -0.226 0.419 0.00 0.00 +0.013 C ATOM 30 C LIG 1 4.052 -0.260 -0.048 0.00 0.00 +0.040 C ATOM 31 C LIG 1 4.460 -1.574 -0.663 0.00 0.00 -0.044 A ATOM 32 C LIG 1 3.786 -2.766 -0.351 0.00 0.00 -0.044 A ATOM 33 C LIG 1 4.221 -3.972 -0.923 0.00 0.00 +0.004 A ATOM 34 C LIG 1 5.321 -3.998 -1.779 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.999 -2.819 -2.073 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.572 -2.785 0.543 0.00 0.00 +0.036 C ATOM 37 C LIG 1 5.574 -1.614 -1.515 0.00 0.00 +0.004 A ATOM 38 C LIG 1 2.303 -1.470 1.271 0.00 0.00 +0.010 C ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 6