REMARK Name = BDB039189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.800 1.072 1.288 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.544 1.271 1.832 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.443 0.495 1.271 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.070 0.947 1.703 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.886 1.999 2.629 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.598 2.416 2.992 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.543 1.790 2.483 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.348 0.730 1.590 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -1.219 -0.111 0.912 0.00 0.00 -0.321 N ATOM 10 C LIG 1 -0.462 -0.948 0.108 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.825 -0.718 0.306 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 3.088 2.723 3.182 0.00 0.00 +0.054 C ATOM 13 C LIG 1 0.915 0.316 1.196 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.337 1.847 3.155 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.015 0.406 0.281 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.917 -1.952 -0.925 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.994 -2.948 -0.480 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -2.291 -4.004 -1.562 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -2.634 -3.319 -2.894 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -1.572 -2.314 -3.337 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.284 -1.278 -2.252 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -1.164 -5.019 -1.661 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -0.392 -5.324 -0.767 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.109 -5.660 -2.841 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -0.357 -6.282 -2.736 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.092 1.522 1.455 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.782 1.700 1.993 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.657 -0.118 1.139 0.00 0.00 +0.179 C BRANCH 28 29 ATOM 29 C LIG 1 -3.443 0.543 0.035 0.00 0.00 +0.065 A ATOM 30 N LIG 1 -2.921 1.653 -0.540 0.00 0.00 -0.216 NA ATOM 31 C LIG 1 -3.633 2.256 -1.515 0.00 0.00 +0.215 A ATOM 32 C LIG 1 -4.877 1.821 -1.932 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -5.420 0.698 -1.318 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -4.699 0.051 -0.318 0.00 0.00 +0.025 A BRANCH 31 35 ATOM 35 O LIG 1 -3.124 3.372 -2.146 0.00 0.00 -0.480 OA ATOM 36 C LIG 1 -1.798 3.686 -1.730 0.00 0.00 +0.279 C ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7