REMARK Name = BDB025224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.516 -0.737 0.647 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.586 -0.033 -0.137 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.104 1.129 -0.890 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.993 0.686 -2.064 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.028 2.076 -1.444 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.880 2.212 -0.467 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.299 0.842 -0.269 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.907 0.620 -0.211 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.113 1.523 -0.324 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.238 0.855 -0.200 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.968 -0.496 -0.025 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.407 -0.660 -0.021 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.246 -1.770 0.113 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.628 -1.540 0.065 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.169 -0.258 -0.102 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.728 -0.536 0.606 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.924 -1.593 0.103 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.733 -1.540 1.416 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -4.114 -2.195 1.281 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -4.072 -3.420 0.368 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.652 -3.051 -1.058 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.803 -1.779 -1.143 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.718 -2.497 2.638 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.669 -1.876 3.091 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.117 -3.488 3.326 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.354 -3.908 2.890 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.904 -2.292 2.366 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.963 -1.626 1.523 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.505 1.337 -0.212 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.278 0.741 0.044 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.930 2.663 -0.459 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -2.092 3.681 -0.933 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -2.576 4.976 -1.151 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -3.908 5.263 -0.895 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -4.372 6.501 -1.104 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.766 4.280 -0.424 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -4.278 2.987 -0.208 0.00 0.00 +0.026 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6