REMARK Name = BDB019874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.382 -0.546 1.040 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.803 0.689 0.532 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.168 0.999 0.475 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -3.106 0.074 0.951 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.697 -1.161 1.478 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.328 -1.462 1.518 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.617 2.287 -0.041 0.00 0.00 +0.069 A ATOM 8 N LIG 1 -2.419 2.748 -1.321 0.00 0.00 -0.266 N ATOM 9 C LIG 1 -1.772 2.060 -2.416 0.00 0.00 +0.173 C ATOM 10 N LIG 1 -2.921 3.978 -1.538 0.00 0.00 -0.167 NA ATOM 11 C LIG 1 -3.493 4.324 -0.369 0.00 0.00 +0.166 A ATOM 12 C LIG 1 -3.332 3.288 0.588 0.00 0.00 +0.062 A BRANCH 11 13 ATOM 13 C LIG 1 -4.193 5.641 -0.158 0.00 0.00 +0.436 C ATOM 14 F LIG 1 -4.696 5.747 1.104 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.366 6.706 -0.331 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -5.246 5.811 -1.002 0.00 0.00 -0.164 F ENDBRANCH 11 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.876 -0.373 0.156 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.473 0.098 -0.638 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.059 -0.907 1.126 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.449 -1.657 2.013 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.285 -0.700 0.084 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.382 3.202 0.909 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.566 2.375 -0.036 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.461 2.737 -1.379 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.116 3.814 -1.835 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.681 2.003 -2.265 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.980 0.885 -1.810 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.060 0.491 -0.463 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.849 1.258 0.417 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.474 -1.925 -0.780 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.749 -2.731 -0.703 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.470 -3.303 -0.161 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.710 -2.159 1.994 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 N LIG 1 -3.800 -3.314 1.121 0.00 0.00 -0.278 N ATOM 35 C LIG 1 -4.342 -4.478 1.577 0.00 0.00 +0.278 C ATOM 36 N LIG 1 -4.514 -4.879 2.778 0.00 0.00 -0.253 NA ATOM 37 H LIG 1 -4.957 -5.802 2.709 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -4.769 -5.261 0.551 0.00 0.00 -0.464 OA ATOM 39 C LIG 1 -4.417 -4.591 -0.669 0.00 0.00 +0.251 C ATOM 40 C LIG 1 -4.157 -3.148 -0.269 0.00 0.00 +0.151 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8