REMARK Name = BDB025036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.979 -0.842 -0.885 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.726 -1.432 -0.638 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.662 -2.888 -0.393 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.875 -3.204 1.093 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.387 -3.505 -0.956 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.167 -2.862 -0.338 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.252 -1.363 -0.392 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.062 -0.607 -0.269 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.225 -1.059 -0.115 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -0.993 0.012 -0.079 0.00 0.00 +0.140 A ATOM 11 N LIG 1 -0.226 1.165 -0.143 0.00 0.00 -0.322 N ATOM 12 C LIG 1 1.092 0.780 -0.295 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.288 1.478 -0.440 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.467 0.725 -0.554 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.490 -0.680 -0.534 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.196 0.323 -1.197 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.728 2.533 -0.021 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.573 3.347 -1.321 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -0.738 4.866 -1.121 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.511 5.203 0.155 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.874 4.619 1.419 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.185 3.268 1.209 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 0.602 5.588 -1.124 0.00 0.00 +0.308 C ATOM 24 O LIG 1 1.672 5.072 -0.847 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.499 6.897 -1.449 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -0.408 7.198 -1.647 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.306 -1.193 -0.992 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.008 -1.737 -0.752 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.488 -0.007 0.071 0.00 0.00 +0.180 C BRANCH 29 30 ATOM 30 O LIG 1 -2.746 0.338 1.431 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -2.226 -0.288 1.970 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -3.090 -1.385 -0.248 0.00 0.00 +0.042 C BRANCH 32 33 ATOM 33 C LIG 1 -4.621 -1.373 -0.492 0.00 0.00 -0.008 C ATOM 34 C LIG 1 -5.103 -2.760 -0.966 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -5.109 -3.801 0.153 0.00 0.00 +0.076 C ATOM 36 C LIG 1 -5.889 -3.317 1.363 0.00 0.00 +0.249 C ATOM 37 F LIG 1 -5.769 -4.216 2.370 0.00 0.00 -0.206 F ATOM 38 F LIG 1 -7.211 -3.270 1.047 0.00 0.00 -0.206 F ATOM 39 C LIG 1 -5.450 -1.946 1.851 0.00 0.00 +0.076 C ATOM 40 C LIG 1 -5.464 -0.926 0.714 0.00 0.00 +0.009 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 10 29 TORSDOF 8