REMARK Name = BDB010159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.281 -0.545 -0.062 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.991 -0.168 0.273 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.123 -0.901 -0.512 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.960 -1.682 -1.291 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.534 -2.586 -2.186 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.797 -2.666 -2.224 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.705 -1.938 -1.515 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.259 -1.004 -0.651 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.270 -1.415 -1.041 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.432 -1.767 -1.686 0.00 0.00 +0.009 C ATOM 11 C LIG 1 5.538 -0.949 -0.399 0.00 0.00 +0.003 C ATOM 12 C LIG 1 4.544 0.228 -0.340 0.00 0.00 +0.111 C ATOM 13 N LIG 1 3.379 -0.000 0.534 0.00 0.00 -0.301 N ATOM 14 C LIG 1 3.683 -0.452 1.906 0.00 0.00 +0.108 C ATOM 15 C LIG 1 5.086 -1.037 2.056 0.00 0.00 +0.019 C ATOM 16 C LIG 1 5.463 -1.856 0.834 0.00 0.00 +0.006 C ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -1.417 -3.672 -3.158 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -0.827 -4.426 -3.910 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.778 -3.637 -3.055 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.031 -2.959 -2.386 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.149 -0.195 0.049 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.823 0.768 0.004 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.583 -0.309 -0.252 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -4.250 1.020 0.115 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -4.191 -1.499 0.504 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.732 -1.710 0.549 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.526 -2.348 1.940 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -4.239 -1.502 2.059 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 0.621 0.807 1.289 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 C LIG 1 0.189 2.143 0.723 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.871 2.835 1.330 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.283 4.079 0.846 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -0.628 4.673 -0.242 0.00 0.00 +0.055 A ATOM 34 C LIG 1 0.443 3.992 -0.838 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.855 2.748 -0.352 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -1.089 6.006 -0.778 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -0.108 6.697 -1.423 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.551 6.839 0.196 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.108 5.877 -1.672 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9