REMARK Name = BDB025228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.834 1.931 -0.912 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.223 0.782 -0.379 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.028 -0.442 -0.138 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.013 -0.242 1.029 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.211 -1.706 0.171 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.968 -1.763 -0.686 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.150 -0.545 -0.373 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.746 -0.605 -0.255 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.078 -1.694 -0.350 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.306 -1.268 -0.152 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.305 0.111 0.023 0.00 0.00 -0.309 N ATOM 12 C LIG 1 0.009 0.543 -0.004 0.00 0.00 +0.071 A ATOM 13 C LIG 1 0.622 1.788 0.160 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.017 1.842 0.039 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.793 0.706 -0.234 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.276 2.987 -1.194 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.477 0.970 0.171 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.620 2.009 -0.950 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.967 2.739 -0.871 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.427 3.058 0.564 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.285 2.963 1.579 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.580 1.601 1.573 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -5.569 2.149 1.000 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.670 0.971 0.690 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.455 2.754 1.821 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.262 3.690 2.017 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.834 2.876 -1.718 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.169 1.748 -1.145 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.447 -2.001 -0.100 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.309 -1.575 0.217 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.602 -3.389 -0.321 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -1.579 -4.234 -0.769 0.00 0.00 +0.064 A ATOM 33 C LIG 1 -1.815 -5.594 -0.967 0.00 0.00 +0.160 A ATOM 34 F LIG 1 -0.817 -6.380 -1.396 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -3.069 -6.136 -0.727 0.00 0.00 +0.159 A ATOM 36 F LIG 1 -3.292 -7.443 -0.919 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -4.105 -5.325 -0.288 0.00 0.00 +0.043 A ATOM 38 C LIG 1 -3.871 -3.960 -0.088 0.00 0.00 +0.026 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6