REMARK Name = BDB037829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.226 -3.476 -1.524 0.00 0.00 +0.140 C ATOM 2 N LIG 1 0.457 -2.195 -0.880 0.00 0.00 -0.258 N ATOM 3 C LIG 1 -0.521 -1.416 -0.251 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.368 -0.077 0.048 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -1.608 0.367 0.588 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -2.467 -0.664 0.645 0.00 0.00 -0.164 NA ATOM 7 C LIG 1 0.898 0.667 -0.234 0.00 0.00 +0.057 C ATOM 8 C LIG 1 2.050 -0.368 -0.163 0.00 0.00 +0.167 C ATOM 9 N LIG 1 -1.795 -1.734 0.153 0.00 0.00 -0.246 N ATOM 10 C LIG 1 1.741 -1.629 -1.010 0.00 0.00 +0.242 C ATOM 11 O LIG 1 2.632 -2.144 -1.697 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.946 1.747 1.010 0.00 0.00 +0.268 C ATOM 13 N LIG 1 -3.273 2.089 1.256 0.00 0.00 -0.277 N ATOM 14 C LIG 1 -3.639 3.442 1.588 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -5.110 3.484 1.891 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -5.636 2.081 1.754 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -4.106 3.844 2.954 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -4.492 1.262 1.092 0.00 0.00 +0.180 C ATOM 19 O LIG 1 -1.060 2.598 1.121 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -4.803 1.024 -0.335 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -5.057 0.855 -1.455 0.00 0.00 -0.195 NA ENDBRANCH 18 20 ENDBRANCH 5 12 BRANCH 9 22 ATOM 22 C LIG 1 -2.499 -3.010 0.144 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -3.091 -3.385 1.515 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -4.240 -4.376 1.372 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -4.052 -5.168 0.207 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -4.232 -4.418 -0.995 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -3.584 -3.039 -0.931 0.00 0.00 +0.055 C ENDBRANCH 9 22 BRANCH 8 28 ATOM 28 N LIG 1 3.360 0.152 -0.559 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.823 -0.356 -1.310 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 4.099 0.949 0.275 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.694 1.355 1.353 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.476 1.265 -0.183 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.490 1.381 0.775 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.812 1.652 0.385 0.00 0.00 +0.056 A ATOM 35 C LIG 1 8.092 1.841 -0.978 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.077 1.748 -1.933 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.770 1.458 -1.538 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 8.904 1.744 1.423 0.00 0.00 +0.417 C ATOM 39 F LIG 1 8.858 2.908 2.128 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.838 0.743 2.345 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.157 1.676 0.893 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 8 28 BRANCH 7 42 ATOM 42 C LIG 1 0.948 1.485 -1.517 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.649 0.903 -2.881 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -0.279 1.927 -2.288 0.00 0.00 +0.004 C ENDBRANCH 7 42 TORSDOF 7