REMARK Name = BDB058311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.005 1.217 1.680 0.00 0.00 +0.049 A ATOM 2 C LIG 1 0.591 0.970 2.065 0.00 0.00 +0.258 A ATOM 3 O LIG 1 0.332 0.057 2.849 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.358 1.813 1.517 0.00 0.00 -0.292 N ATOM 5 C LIG 1 0.045 2.958 0.869 0.00 0.00 +0.113 A ATOM 6 N LIG 1 1.284 3.213 0.597 0.00 0.00 -0.238 NA ATOM 7 C LIG 1 2.258 2.313 0.944 0.00 0.00 +0.055 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 3.646 2.675 0.417 0.00 0.00 +0.032 C ATOM 9 C LIG 1 3.630 2.928 -1.096 0.00 0.00 +0.014 C ATOM 10 C LIG 1 4.210 3.889 1.159 0.00 0.00 +0.014 C ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 C LIG 1 2.981 0.184 2.168 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 C LIG 1 2.839 -1.094 1.364 0.00 0.00 +0.312 C ATOM 13 O LIG 1 2.409 -1.171 0.220 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 3.335 -2.142 2.085 0.00 0.00 -0.464 OA BRANCH 14 15 ATOM 15 C LIG 1 3.255 -3.428 1.450 0.00 0.00 +0.232 C BRANCH 15 16 ATOM 16 C LIG 1 4.490 -3.662 0.587 0.00 0.00 +0.041 C BRANCH 16 18 ATOM 17 C LIG 1 5.698 -5.274 -0.924 0.00 0.00 +0.004 C ATOM 18 C LIG 1 4.465 -5.041 -0.067 0.00 0.00 -0.000 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.757 1.445 1.744 0.00 0.00 +0.161 C BRANCH 19 20 ATOM 20 C LIG 1 -2.200 0.298 0.856 0.00 0.00 -0.028 A ATOM 21 C LIG 1 -2.456 0.491 -0.507 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.853 -0.579 -1.316 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -3.004 -1.866 -0.783 0.00 0.00 -0.017 A ATOM 24 C LIG 1 -2.741 -2.058 0.580 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -2.345 -0.990 1.389 0.00 0.00 +0.006 A BRANCH 23 26 ATOM 26 C LIG 1 -3.400 -2.994 -1.637 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -4.713 -3.186 -2.110 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.017 -4.262 -2.963 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -4.018 -5.154 -3.350 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -2.717 -4.979 -2.890 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -2.412 -3.911 -2.043 0.00 0.00 +0.009 A BRANCH 27 32 ATOM 32 C LIG 1 -5.812 -2.291 -1.722 0.00 0.00 +0.183 A ATOM 33 N LIG 1 -6.650 -1.822 -2.655 0.00 0.00 -0.271 N ATOM 34 H LIG 1 -6.626 -1.942 -3.652 0.00 0.00 +0.174 HD ATOM 35 C LIG 1 -7.517 -1.019 -2.021 0.00 0.00 +0.440 A ATOM 36 O LIG 1 -8.410 -0.377 -2.550 0.00 0.00 -0.221 OA ATOM 37 O LIG 1 -7.227 -1.033 -0.681 0.00 0.00 -0.295 OA ATOM 38 N LIG 1 -6.086 -1.884 -0.528 0.00 0.00 -0.054 NA ENDBRANCH 27 32 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 5 39 ATOM 39 C LIG 1 -1.010 3.985 0.459 0.00 0.00 +0.074 C BRANCH 39 40 ATOM 40 C LIG 1 -0.472 5.277 -0.166 0.00 0.00 +0.007 C BRANCH 40 41 ATOM 41 C LIG 1 0.216 6.234 0.814 0.00 0.00 -0.003 C ATOM 42 C LIG 1 -0.715 6.790 1.880 0.00 0.00 +0.004 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 14