REMARK Name = BDB025085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.068 -0.587 -0.557 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.948 -1.252 -0.026 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.045 -2.684 0.350 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.932 -2.876 1.594 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.703 -3.374 0.639 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.640 -2.901 -0.325 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.496 -1.420 -0.142 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.232 -0.792 -0.147 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.010 -1.358 -0.278 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.879 -0.369 -0.212 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -0.227 0.842 -0.059 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.131 0.586 -0.006 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.259 1.396 0.140 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.511 0.766 0.137 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.654 -0.621 -0.007 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.109 0.577 -0.942 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.867 2.154 0.047 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.695 2.765 1.448 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.433 4.106 1.599 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.414 4.965 0.327 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.303 4.561 -0.633 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.459 3.112 -1.091 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.865 3.878 2.026 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.572 2.932 1.724 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.343 4.882 2.784 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.267 4.617 2.982 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.319 -0.788 -1.215 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.160 -1.406 -0.653 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.371 -0.515 -0.294 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 C LIG 1 -2.805 -1.983 -0.397 0.00 0.00 +0.039 C BRANCH 30 31 ATOM 31 C LIG 1 -4.316 -2.182 -0.553 0.00 0.00 +0.119 C ATOM 32 O LIG 1 -5.008 -1.424 0.439 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -6.390 -1.771 0.545 0.00 0.00 +0.160 C ATOM 34 C LIG 1 -7.035 -2.139 -0.791 0.00 0.00 +0.028 C ATOM 35 C LIG 1 -6.321 -1.457 -1.946 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -4.830 -1.800 -1.949 0.00 0.00 +0.032 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7