REMARK Name = BDB024505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.748 -0.368 0.293 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.749 0.554 -0.071 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -5.131 1.871 -0.640 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.804 2.765 0.418 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.968 2.680 -1.239 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -3.032 1.775 -2.005 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.494 0.761 -1.039 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.145 0.345 -1.084 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.143 0.770 -1.916 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.937 0.095 -1.571 0.00 0.00 +0.115 A ATOM 11 N LIG 1 0.651 -0.794 -0.549 0.00 0.00 -0.324 N ATOM 12 C LIG 1 -0.677 -0.622 -0.204 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -1.505 -1.200 0.761 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -2.844 -0.787 0.794 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.361 0.169 -0.093 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.571 -1.490 0.759 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 1.572 -1.774 0.024 0.00 0.00 +0.089 C ATOM 18 C LIG 1 1.113 -3.221 -0.208 0.00 0.00 +0.026 C ATOM 19 C LIG 1 2.192 -4.223 0.209 0.00 0.00 +0.017 C ATOM 20 C LIG 1 2.873 -3.886 1.546 0.00 0.00 +0.098 C ATOM 21 C LIG 1 2.176 -2.761 2.321 0.00 0.00 +0.017 C ATOM 22 C LIG 1 1.912 -1.493 1.499 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 4.335 -3.536 1.312 0.00 0.00 +0.308 C ATOM 24 O LIG 1 4.708 -2.602 0.613 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 5.207 -4.359 1.940 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 4.803 -5.081 2.460 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -8.060 -0.820 0.314 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -7.006 0.100 0.025 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 2.283 0.282 -2.207 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 3.229 1.113 -1.369 0.00 0.00 -0.040 A ATOM 31 C LIG 1 2.920 2.446 -1.060 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.792 3.227 -0.293 0.00 0.00 +0.046 A ATOM 33 C LIG 1 4.989 2.686 0.176 0.00 0.00 +0.120 A ATOM 34 C LIG 1 5.300 1.358 -0.127 0.00 0.00 +0.046 A ATOM 35 C LIG 1 4.433 0.577 -0.897 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 O LIG 1 5.925 3.336 0.932 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 5.679 4.708 1.216 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7