REMARK Name = BDB022730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.866 0.004 0.267 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.461 0.117 -0.184 0.00 0.00 +0.036 A ATOM 3 C LIG 1 1.521 0.314 0.713 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.269 0.376 2.083 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.040 0.276 2.546 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -1.094 0.098 1.644 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.926 0.434 0.242 0.00 0.00 +0.244 C ATOM 8 N LIG 1 3.102 1.076 -0.967 0.00 0.00 -0.308 N ATOM 9 H LIG 1 2.315 1.585 -1.349 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.843 -0.001 0.928 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.415 1.372 -1.536 0.00 0.00 +0.076 C ATOM 12 C LIG 1 5.263 0.115 -1.791 0.00 0.00 +0.041 C ATOM 13 C LIG 1 6.548 0.091 -0.966 0.00 0.00 +0.110 C ATOM 14 N LIG 1 7.329 1.320 -1.153 0.00 0.00 -0.298 N ATOM 15 C LIG 1 8.699 1.381 -1.337 0.00 0.00 +0.239 C ATOM 16 O LIG 1 9.290 2.396 -1.698 0.00 0.00 -0.271 OA ATOM 17 C LIG 1 6.591 2.576 -1.234 0.00 0.00 +0.110 C ATOM 18 C LIG 1 5.157 2.449 -0.738 0.00 0.00 +0.041 C BRANCH 15 19 ATOM 19 C LIG 1 9.492 0.151 -1.115 0.00 0.00 +0.064 C ATOM 20 C LIG 1 9.535 -0.445 0.088 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 10.371 -1.655 0.388 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 11.432 -1.469 1.382 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 10.925 -1.183 2.721 0.00 0.00 +0.104 C ATOM 24 C LIG 1 12.427 -0.482 0.968 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 19 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 N LIG 1 -1.879 -0.183 -0.685 0.00 0.00 -0.283 N ATOM 26 H LIG 1 -1.568 -0.289 -1.650 0.00 0.00 +0.155 HD BRANCH 25 30 ATOM 27 C LIG 1 -5.665 -0.871 -3.047 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -5.318 -0.672 -1.725 0.00 0.00 +0.168 A ATOM 29 N LIG 1 -3.960 -0.530 -1.716 0.00 0.00 -0.183 N ATOM 30 C LIG 1 -3.246 -0.309 -0.526 0.00 0.00 +0.227 A ATOM 31 N LIG 1 -3.932 -0.245 0.576 0.00 0.00 -0.161 NA ATOM 32 C LIG 1 -5.297 -0.396 0.511 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -3.375 -0.616 -2.934 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -6.008 -0.601 -0.559 0.00 0.00 -0.175 NA ATOM 35 C LIG 1 -4.423 -0.826 -3.740 0.00 0.00 +0.141 A BRANCH 27 37 ATOM 36 C LIG 1 -7.434 0.035 -4.573 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -7.039 -1.085 -3.608 0.00 0.00 +0.018 C ATOM 38 C LIG 1 -7.165 -2.450 -4.289 0.00 0.00 +0.012 C ENDBRANCH 27 37 BRANCH 32 39 ATOM 39 O LIG 1 -5.845 -0.302 1.747 0.00 0.00 -0.459 OA BRANCH 39 40 ATOM 40 C LIG 1 -7.276 -0.415 1.868 0.00 0.00 +0.179 C ATOM 41 C LIG 1 -7.586 -0.863 3.296 0.00 0.00 +0.060 C ATOM 42 C LIG 1 -9.091 -0.857 3.552 0.00 0.00 +0.087 C ATOM 43 N LIG 1 -9.742 0.425 3.255 0.00 0.00 -0.305 NA ATOM 44 C LIG 1 -9.450 1.441 4.265 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -9.429 0.886 1.896 0.00 0.00 +0.087 C ATOM 46 C LIG 1 -7.934 0.936 1.586 0.00 0.00 +0.060 C ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 10