REMARK Name = BDB024552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.847 1.274 -0.923 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.014 0.142 -0.860 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.540 -1.187 -1.257 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.572 -1.707 -0.239 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.478 -2.285 -1.425 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.230 -1.727 -2.070 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.704 -0.649 -1.169 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.323 -0.500 -0.922 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.278 -1.252 -1.395 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.817 -0.709 -0.907 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -0.511 0.356 -0.078 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.860 0.526 -0.107 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.730 1.448 0.478 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.100 1.299 0.221 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.605 0.274 -0.591 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.528 2.429 -0.660 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.470 1.134 0.702 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.627 2.575 0.196 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.204 3.524 1.254 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -3.091 2.846 2.305 0.00 0.00 +0.075 C ATOM 21 C LIG 1 -2.379 1.674 3.006 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -1.207 1.087 2.212 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.429 2.396 1.722 0.00 0.00 +0.214 C ATOM 24 O LIG 1 -4.653 2.258 0.526 0.00 0.00 -0.276 OA ATOM 25 N LIG 1 -5.389 2.095 2.644 0.00 0.00 -0.329 N ATOM 26 H LIG 1 -6.308 1.863 2.289 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -5.318 2.385 3.610 0.00 0.00 +0.145 HD ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 29 ATOM 28 C LIG 1 7.984 2.089 -1.481 0.00 0.00 +0.282 C ATOM 29 O LIG 1 7.104 0.969 -1.368 0.00 0.00 -0.453 OA ENDBRANCH 1 29 BRANCH 10 30 ATOM 30 C LIG 1 -2.202 -1.181 -1.223 0.00 0.00 +0.079 C BRANCH 30 31 ATOM 31 C LIG 1 -2.733 -2.128 -0.144 0.00 0.00 +0.043 C BRANCH 31 32 ATOM 32 C LIG 1 -4.166 -2.526 -0.400 0.00 0.00 -0.047 A ATOM 33 C LIG 1 -4.474 -3.802 -0.890 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -5.799 -4.164 -1.136 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.828 -3.254 -0.898 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.533 -1.981 -0.415 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.209 -1.617 -0.166 0.00 0.00 +0.003 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 6