REMARK Name = BDB053861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.285 -2.489 1.560 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -2.375 -1.615 1.363 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -2.952 -1.072 2.307 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.877 -1.416 -0.078 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.596 -0.071 -0.381 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -4.423 -0.192 -1.697 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -3.973 -1.358 -2.575 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -4.084 -2.645 -1.890 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -3.471 -3.323 -2.345 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.797 -2.582 -0.450 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -2.547 1.054 -0.410 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -1.864 1.411 -1.586 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.878 2.395 -1.562 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -0.245 2.714 -2.700 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -0.542 3.031 -0.376 0.00 0.00 +0.158 A ATOM 16 F LIG 1 0.423 3.961 -0.358 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -1.188 2.694 0.804 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -2.181 1.710 0.786 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -4.595 0.244 0.599 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -4.781 1.196 0.549 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.816 -2.871 2.893 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -0.737 -1.919 4.055 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -1.719 -3.059 4.080 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -0.436 -2.972 0.452 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 2.234 -0.422 0.169 0.00 0.00 -0.346 N ATOM 26 C LIG 1 1.917 -0.510 -1.180 0.00 0.00 +0.055 A ATOM 27 C LIG 1 0.884 -1.472 -1.258 0.00 0.00 +0.040 A ATOM 28 C LIG 1 0.358 -1.808 -2.523 0.00 0.00 +0.133 A ATOM 29 C LIG 1 0.830 -1.211 -3.678 0.00 0.00 +0.039 A ATOM 30 C LIG 1 1.838 -0.264 -3.591 0.00 0.00 +0.008 A ATOM 31 F LIG 1 -0.626 -2.715 -2.628 0.00 0.00 -0.205 F ATOM 32 C LIG 1 0.575 -1.931 0.065 0.00 0.00 -0.002 A ATOM 33 C LIG 1 2.417 0.127 -2.356 0.00 0.00 -0.022 A ATOM 34 C LIG 1 1.423 -1.250 0.907 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 3.291 0.345 0.814 0.00 0.00 +0.124 C BRANCH 35 36 ATOM 36 C LIG 1 2.866 1.780 1.117 0.00 0.00 +0.049 C BRANCH 36 37 ATOM 37 C LIG 1 4.015 2.592 1.706 0.00 0.00 +0.161 C BRANCH 37 39 ATOM 38 C LIG 1 3.812 2.278 4.052 0.00 0.00 +0.193 C ATOM 39 O LIG 1 4.549 1.975 2.874 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 BRANCH 33 40 ATOM 40 C LIG 1 3.496 1.190 -2.439 0.00 0.00 +0.052 C BRANCH 40 41 ATOM 41 C LIG 1 2.930 2.584 -2.721 0.00 0.00 +0.123 C BRANCH 41 42 ATOM 42 C LIG 1 4.002 3.586 -2.702 0.00 0.00 +0.063 C ATOM 43 N LIG 1 4.860 4.366 -2.672 0.00 0.00 -0.197 NA ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 13