REMARK Name = BDB039084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.930 -0.823 -1.088 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.803 -1.321 -0.458 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.685 -0.405 -0.267 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.399 -1.061 0.166 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.319 -2.448 0.431 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.106 -3.036 0.816 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.056 -2.276 0.979 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.039 -0.904 0.732 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.873 0.129 0.780 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -0.220 1.296 0.433 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.048 1.052 0.165 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 3.539 -3.314 0.238 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.225 -0.297 0.336 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.829 -2.511 0.383 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.987 0.279 -1.621 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.862 2.656 0.382 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.560 3.437 1.670 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -1.162 4.840 1.630 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -0.709 5.614 0.395 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.998 4.843 -0.889 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -0.391 3.442 -0.853 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 8.155 -1.215 -1.704 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.977 -1.693 -1.055 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -2.278 0.006 1.153 0.00 0.00 +0.132 C BRANCH 24 25 ATOM 25 C LIG 1 -3.205 -0.123 -0.075 0.00 0.00 +0.049 C BRANCH 25 26 ATOM 26 C LIG 1 -3.270 -1.540 -0.632 0.00 0.00 -0.042 A ATOM 27 C LIG 1 -3.758 -2.621 0.117 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -3.799 -3.907 -0.426 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.350 -4.133 -1.724 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.856 -3.073 -2.479 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.817 -1.787 -1.938 0.00 0.00 +0.004 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -4.604 0.487 0.142 0.00 0.00 +0.130 C BRANCH 32 33 ATOM 33 C LIG 1 -5.356 -0.015 1.343 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -4.880 -0.403 2.397 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.689 0.059 1.178 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -7.067 -0.269 2.021 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 8