REMARK Name = BDB055545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.585 0.111 -0.317 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.944 -0.669 -0.196 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.769 -0.313 0.431 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.542 -0.791 1.299 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -4.149 -0.492 -1.397 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.994 -1.320 0.728 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -6.276 -1.319 0.037 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -6.253 -1.058 -0.947 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -7.475 -1.467 0.687 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -7.562 -1.630 1.905 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -8.723 -1.372 -0.213 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -9.748 -2.220 0.406 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -9.883 -2.053 1.398 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -9.914 -3.521 -0.009 0.00 0.00 +0.211 C ATOM 15 O LIG 1 -9.390 -3.990 -1.014 0.00 0.00 -0.276 OA ATOM 16 C LIG 1 -10.810 -4.339 0.882 0.00 0.00 +0.109 C ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -9.214 0.080 -0.293 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -8.283 0.996 -1.051 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -7.505 1.940 -0.367 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -6.619 2.761 -1.064 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.501 2.646 -2.447 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.274 1.714 -3.137 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.164 0.893 -2.444 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C LIG 1 -4.570 -2.728 1.175 0.00 0.00 +0.031 C BRANCH 24 26 ATOM 25 C LIG 1 -4.007 -5.099 0.526 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -4.411 -3.723 0.019 0.00 0.00 -0.001 C ENDBRANCH 24 26 ENDBRANCH 6 24 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -1.772 1.461 -1.048 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 -2.581 2.566 -0.331 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -2.695 3.789 -1.250 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -1.995 2.994 1.011 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 1 27 BRANCH 1 31 ATOM 31 C LIG 1 -0.334 0.063 0.604 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 -0.476 -1.081 1.477 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 0.281 -1.031 2.100 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 0.965 -0.080 -0.197 0.00 0.00 +0.129 C BRANCH 34 35 ATOM 35 C LIG 1 2.174 0.005 0.709 0.00 0.00 +0.216 C ATOM 36 N LIG 1 3.366 0.061 0.035 0.00 0.00 -0.304 N ATOM 37 H LIG 1 3.390 0.111 -0.981 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 2.094 -0.013 1.934 0.00 0.00 -0.276 OA BRANCH 36 39 ATOM 39 C LIG 1 4.650 0.136 0.720 0.00 0.00 +0.156 C ATOM 40 C LIG 1 5.084 -1.237 1.224 0.00 0.00 +0.038 C BRANCH 39 41 ATOM 41 C LIG 1 5.686 0.700 -0.269 0.00 0.00 +0.233 C ATOM 42 N LIG 1 6.905 1.024 0.290 0.00 0.00 -0.308 N ATOM 43 H LIG 1 7.064 0.829 1.271 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 5.444 0.837 -1.468 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 8.034 1.461 -0.528 0.00 0.00 +0.102 C BRANCH 45 46 ATOM 46 C LIG 1 8.677 0.247 -1.266 0.00 0.00 +0.145 C BRANCH 46 47 ATOM 47 O LIG 1 9.605 0.729 -2.248 0.00 0.00 -0.389 OA ATOM 48 H LIG 1 9.075 1.093 -2.981 0.00 0.00 +0.210 HD ENDBRANCH 46 47 BRANCH 46 49 ATOM 49 C LIG 1 9.427 -0.692 -0.319 0.00 0.00 +0.153 C BRANCH 49 50 ATOM 50 C LIG 1 9.552 -2.075 -0.909 0.00 0.00 +0.309 C ATOM 51 O LIG 1 8.744 -2.596 -1.666 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 O LIG 1 10.660 -2.692 -0.407 0.00 0.00 -0.468 OA ATOM 53 C LIG 1 10.855 -4.020 -0.894 0.00 0.00 +0.280 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 45 46 BRANCH 45 54 ATOM 54 C LIG 1 9.059 2.257 0.311 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 8.659 3.720 0.608 0.00 0.00 -0.015 C ATOM 56 C LIG 1 7.396 3.851 1.458 0.00 0.00 +0.007 C ATOM 57 C LIG 1 9.821 4.433 1.307 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 45 54 ENDBRANCH 42 45 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 25