REMARK Name = BDB037414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.344 0.861 -1.151 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.258 0.429 -0.352 0.00 0.00 +0.044 A ATOM 3 C LIG 1 0.208 0.397 -0.607 0.00 0.00 +0.085 C ATOM 4 C LIG 1 0.952 0.153 0.723 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.270 -0.946 1.574 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.126 -0.841 1.760 0.00 0.00 -0.254 N ATOM 7 O LIG 1 0.954 -1.829 2.105 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.820 -0.072 0.807 0.00 0.00 +0.137 A ATOM 9 N LIG 1 -3.164 0.282 0.743 0.00 0.00 -0.216 N ATOM 10 N LIG 1 -3.497 0.658 -0.519 0.00 0.00 -0.149 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.457 -0.643 -1.695 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.011 -1.975 -1.613 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.295 -2.886 -2.634 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.031 -2.477 -3.738 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.305 -3.355 -4.711 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.492 -1.173 -3.842 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.210 -0.260 -2.824 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -4.129 0.428 1.775 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.494 0.390 1.453 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.454 0.551 2.454 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.059 0.772 3.772 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.703 0.847 4.090 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.738 0.684 3.094 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 1 25 ATOM 24 C LIG 1 -3.136 1.799 -3.324 0.00 0.00 +0.242 C ATOM 25 N LIG 1 -2.209 1.359 -2.428 0.00 0.00 -0.265 N ATOM 26 H LIG 1 -1.282 1.329 -2.829 0.00 0.00 +0.157 HD ATOM 27 O LIG 1 -2.762 2.067 -4.468 0.00 0.00 -0.270 OA BRANCH 24 29 ATOM 28 C LIG 1 -5.502 2.141 -3.866 0.00 0.00 +0.013 C ATOM 29 C LIG 1 -4.555 1.984 -2.931 0.00 0.00 +0.060 C ENDBRANCH 24 29 ENDBRANCH 1 25 BRANCH 4 30 ATOM 30 N LIG 1 2.369 -0.180 0.562 0.00 0.00 -0.299 N ATOM 31 H LIG 1 2.685 -1.017 1.042 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.269 0.722 0.053 0.00 0.00 +0.245 C ATOM 33 O LIG 1 2.944 1.843 -0.321 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 4.690 0.284 -0.013 0.00 0.00 +0.037 A ATOM 35 C LIG 1 5.690 1.265 0.016 0.00 0.00 +0.025 A ATOM 36 C LIG 1 7.047 0.907 -0.048 0.00 0.00 +0.056 A ATOM 37 C LIG 1 7.384 -0.450 -0.167 0.00 0.00 +0.012 A ATOM 38 C LIG 1 6.389 -1.428 -0.213 0.00 0.00 +0.001 A ATOM 39 C LIG 1 5.044 -1.064 -0.139 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 8.118 1.971 -0.032 0.00 0.00 +0.417 C ATOM 41 F LIG 1 9.320 1.512 0.414 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.805 3.027 0.770 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.351 2.491 -1.267 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 4 30 BRANCH 6 44 ATOM 44 C LIG 1 -1.764 -1.890 2.569 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -1.418 -1.817 4.052 0.00 0.00 +0.025 C ENDBRANCH 6 44 TORSDOF 8