REMARK Name = BDB037799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.075 2.213 0.907 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.936 1.512 0.239 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.734 0.389 -0.538 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.955 0.168 -1.230 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.857 1.102 -0.874 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.572 -0.331 -0.579 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.686 0.722 -0.364 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.312 1.714 0.213 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.385 1.710 0.796 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.309 2.122 1.510 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.188 2.249 1.196 0.00 0.00 +0.067 A ATOM 12 C LIG 1 -4.444 2.736 0.805 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -5.335 3.223 1.762 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.986 3.207 3.112 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.750 2.697 3.509 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.853 2.209 2.557 0.00 0.00 +0.028 A ENDBRANCH 8 11 BRANCH 7 17 ATOM 17 N LIG 1 3.017 0.150 -0.150 0.00 0.00 -0.299 N ATOM 18 H LIG 1 3.497 0.456 0.693 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 3.748 -0.367 -1.192 0.00 0.00 +0.245 C ATOM 20 O LIG 1 3.328 -0.435 -2.340 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 5.119 -0.841 -0.861 0.00 0.00 +0.037 A ATOM 22 C LIG 1 5.436 -1.351 0.406 0.00 0.00 +0.025 A ATOM 23 C LIG 1 6.734 -1.810 0.685 0.00 0.00 +0.056 A ATOM 24 C LIG 1 7.704 -1.763 -0.330 0.00 0.00 +0.012 A ATOM 25 C LIG 1 7.386 -1.268 -1.597 0.00 0.00 +0.001 A ATOM 26 C LIG 1 6.096 -0.812 -1.864 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 7.089 -2.370 2.041 0.00 0.00 +0.417 C ATOM 28 F LIG 1 7.378 -3.700 1.994 0.00 0.00 -0.166 F ATOM 29 F LIG 1 8.183 -1.766 2.584 0.00 0.00 -0.166 F ATOM 30 F LIG 1 6.092 -2.236 2.962 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 7 17 BRANCH 4 31 ATOM 31 C LIG 1 -2.218 -0.862 -2.253 0.00 0.00 +0.268 C ATOM 32 N LIG 1 -3.486 -1.484 -2.286 0.00 0.00 -0.280 N ATOM 33 O LIG 1 -1.327 -1.197 -3.036 0.00 0.00 -0.268 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.430 -1.400 -1.188 0.00 0.00 +0.078 C ATOM 35 C LIG 1 -5.553 -0.395 -1.212 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -5.868 -1.854 -1.274 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -3.616 -2.608 -3.216 0.00 0.00 +0.227 C BRANCH 37 38 ATOM 38 C LIG 1 -3.248 -3.891 -2.592 0.00 0.00 +0.082 C ATOM 39 N LIG 1 -2.981 -4.897 -2.078 0.00 0.00 -0.195 NA ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 4 31 BRANCH 6 40 ATOM 40 C LIG 1 0.625 -1.439 0.464 0.00 0.00 -0.001 C ATOM 41 C LIG 1 -0.054 -2.766 0.207 0.00 0.00 +0.004 C ATOM 42 C LIG 1 1.447 -2.683 0.223 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 0.485 4.637 0.609 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -0.058 3.537 1.519 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 10