REMARK Name = BDB025105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.035 -3.436 2.776 0.00 0.00 +0.407 C ATOM 2 N LIG 1 2.691 -3.020 2.691 0.00 0.00 -0.234 N ATOM 3 C LIG 1 1.718 -3.574 3.659 0.00 0.00 +0.082 C ATOM 4 C LIG 1 1.780 -2.813 4.991 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.304 -3.637 3.087 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -0.161 -2.261 2.670 0.00 0.00 +0.041 C ATOM 7 C LIG 1 0.853 -1.601 1.780 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.431 -0.559 0.919 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.822 -0.014 0.779 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.729 0.908 -0.162 0.00 0.00 +0.117 A ATOM 11 N LIG 1 0.574 0.989 -0.633 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.328 0.061 0.061 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.673 -0.299 0.030 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.091 -1.315 0.903 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.225 -1.978 1.789 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.976 -3.034 2.099 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 1.055 1.893 -1.678 0.00 0.00 +0.090 C ATOM 18 C LIG 1 2.066 2.929 -1.149 0.00 0.00 +0.039 C ATOM 19 C LIG 1 2.951 3.530 -2.255 0.00 0.00 +0.100 C ATOM 20 C LIG 1 2.253 3.525 -3.612 0.00 0.00 +0.015 C ATOM 21 C LIG 1 1.895 2.111 -4.067 0.00 0.00 +0.003 C ATOM 22 C LIG 1 1.573 1.153 -2.917 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 3.352 4.945 -1.904 0.00 0.00 +0.308 C ATOM 24 O LIG 1 2.626 5.815 -1.448 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.647 5.198 -2.176 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 4.773 6.134 -1.905 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.577 -4.843 3.871 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.226 -4.394 3.743 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.848 1.776 -0.662 0.00 0.00 +0.131 C BRANCH 29 30 ATOM 30 C LIG 1 -3.212 1.464 -0.102 0.00 0.00 +0.070 A ATOM 31 N LIG 1 -4.207 1.188 -0.991 0.00 0.00 -0.215 NA ATOM 32 C LIG 1 -5.427 0.962 -0.457 0.00 0.00 +0.234 A ATOM 33 C LIG 1 -5.674 1.073 0.902 0.00 0.00 +0.177 A ATOM 34 N LIG 1 -4.701 1.359 1.800 0.00 0.00 -0.256 NA ATOM 35 C LIG 1 -3.468 1.536 1.268 0.00 0.00 +0.134 A BRANCH 32 36 ATOM 36 O LIG 1 -6.486 0.665 -1.288 0.00 0.00 -0.473 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.102 -0.149 -2.404 0.00 0.00 +0.169 C ATOM 38 C LIG 1 -6.033 0.708 -3.672 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -7.166 -1.239 -2.546 0.00 0.00 +0.051 C ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8