REMARK Name = BDB025039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.792 -0.165 0.487 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.798 -0.719 -0.340 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.134 -1.904 -1.157 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.921 -3.198 -0.361 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.402 -1.903 -2.495 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.906 -1.876 -2.282 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.512 -0.793 -1.319 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.175 -0.326 -1.325 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.131 -0.735 -2.117 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.909 -0.005 -1.761 0.00 0.00 +0.117 A ATOM 11 N LIG 1 -0.569 0.868 -0.743 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.765 0.667 -0.448 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.639 1.230 0.478 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.960 0.755 0.490 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.429 -0.241 -0.383 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.706 0.855 1.161 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.481 1.783 -0.059 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.075 3.264 -0.191 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.447 4.107 1.034 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.783 3.707 1.664 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.850 2.214 2.029 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.742 1.370 1.394 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.920 4.101 0.743 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.376 3.442 -0.177 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.396 5.332 1.007 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.105 5.469 0.345 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.997 -0.383 1.291 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.949 -0.900 0.471 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.283 -0.148 -2.346 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 -3.211 -0.871 -1.423 0.00 0.00 +0.024 A ATOM 31 N LIG 1 -2.895 -2.108 -0.910 0.00 0.00 -0.358 N ATOM 32 H LIG 1 -2.035 -2.607 -1.101 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -3.886 -2.542 -0.062 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -4.877 -1.561 -0.051 0.00 0.00 -0.000 A ATOM 35 C LIG 1 -6.020 -1.760 0.748 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -6.130 -2.932 1.506 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.123 -3.895 1.476 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -3.980 -3.719 0.691 0.00 0.00 +0.026 A ATOM 39 C LIG 1 -4.445 -0.518 -0.915 0.00 0.00 +0.031 A ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 6