REMARK Name = BDB025003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.669 -1.314 0.276 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.511 -1.741 -0.399 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.505 -3.079 -1.025 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.079 -4.155 -0.018 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.681 -3.107 -2.308 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.252 -2.704 -2.030 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.190 -1.430 -1.237 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.993 -0.675 -1.252 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.169 -0.931 -1.930 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.004 0.052 -1.646 0.00 0.00 +0.140 A ATOM 11 N LIG 1 -0.407 0.947 -0.770 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.880 0.498 -0.524 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.937 0.982 0.243 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.119 0.226 0.265 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.281 -0.972 -0.452 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.867 -0.214 0.777 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.012 2.138 -0.179 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -0.336 3.446 -0.637 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -0.299 4.516 0.455 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.608 4.561 1.248 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -1.949 3.218 1.911 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.149 2.040 1.349 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -1.597 5.670 2.276 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.483 6.490 2.445 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.506 5.667 3.062 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -0.649 6.417 3.678 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.834 -1.913 0.993 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.630 -2.290 0.323 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.396 0.167 -2.212 0.00 0.00 +0.181 C ATOM 30 C LIG 1 -2.361 0.022 -3.733 0.00 0.00 +0.046 C BRANCH 29 31 ATOM 31 O LIG 1 -3.205 -0.904 -1.707 0.00 0.00 -0.366 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.640 -0.751 -0.356 0.00 0.00 +0.119 C ATOM 33 C LIG 1 -2.936 -1.788 0.524 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -3.478 -1.781 1.950 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -4.992 -1.970 1.977 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.704 -0.950 1.093 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -5.155 -0.965 -0.330 0.00 0.00 +0.031 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7