REMARK Name = BDB043877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.284 0.790 0.156 0.00 0.00 -0.310 N ATOM 2 H LIG 1 0.521 1.062 0.759 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.227 1.156 -1.176 0.00 0.00 +0.216 C ATOM 4 O LIG 1 2.095 0.816 -1.977 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.281 -0.158 0.660 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.533 0.034 2.176 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 1.503 -0.444 3.234 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.038 -0.118 2.929 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.896 -0.446 4.099 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.439 -1.630 4.948 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.423 -2.596 4.152 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.696 -1.921 3.641 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.994 -1.622 0.212 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 O LIG 1 1.412 -1.681 -1.106 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.975 -1.106 -1.674 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 3.231 -2.546 0.234 0.00 0.00 +0.073 C BRANCH 16 18 ATOM 17 C LIG 1 4.409 -2.728 -1.975 0.00 0.00 +0.017 C ATOM 18 C LIG 1 4.318 -2.177 -0.752 0.00 0.00 +0.010 C BRANCH 18 19 ATOM 19 C LIG 1 5.404 -1.271 -0.270 0.00 0.00 +0.240 C ATOM 20 N LIG 1 5.801 -0.331 -1.188 0.00 0.00 -0.311 N ATOM 21 H LIG 1 5.267 -0.231 -2.044 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.834 -1.355 0.873 0.00 0.00 -0.271 OA BRANCH 20 23 ATOM 23 C LIG 1 6.894 0.590 -0.954 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 C LIG 1 6.462 2.002 -0.525 0.00 0.00 -0.000 C ATOM 25 C LIG 1 5.512 2.647 -1.535 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.856 2.024 0.876 0.00 0.00 +0.009 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 -0.018 1.971 -1.540 0.00 0.00 +0.077 C BRANCH 27 28 ATOM 28 C LIG 1 0.019 2.524 -2.975 0.00 0.00 +0.013 C BRANCH 28 29 ATOM 29 C LIG 1 1.114 3.570 -3.241 0.00 0.00 +0.000 C BRANCH 29 30 ATOM 30 C LIG 1 0.930 4.869 -2.457 0.00 0.00 -0.003 C ATOM 31 C LIG 1 2.000 5.887 -2.820 0.00 0.00 +0.004 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 C LIG 1 -1.301 1.151 -1.259 0.00 0.00 +0.046 C BRANCH 32 33 ATOM 33 C LIG 1 -1.670 0.021 -2.242 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 O LIG 1 -0.508 -0.648 -2.719 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 -0.065 -1.107 -1.972 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -2.654 -1.012 -1.615 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 N LIG 1 -3.884 -0.376 -1.151 0.00 0.00 -0.275 N ATOM 38 H LIG 1 -4.662 -0.243 -1.782 0.00 0.00 +0.152 HD ATOM 39 C LIG 1 -4.101 -0.013 0.142 0.00 0.00 +0.401 C ATOM 40 O LIG 1 -3.288 -0.115 1.046 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 -5.351 0.491 0.242 0.00 0.00 -0.445 OA BRANCH 41 42 ATOM 42 C LIG 1 -5.862 0.950 1.521 0.00 0.00 +0.107 C ATOM 43 C LIG 1 -7.287 1.438 1.219 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -5.044 2.130 2.058 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -5.942 -0.200 2.532 0.00 0.00 +0.055 C ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 46 ATOM 46 C LIG 1 -2.971 -2.150 -2.613 0.00 0.00 +0.060 C BRANCH 46 47 ATOM 47 C LIG 1 -3.790 -3.264 -1.997 0.00 0.00 -0.046 A ATOM 48 C LIG 1 -5.138 -3.435 -2.336 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -5.891 -4.452 -1.746 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.304 -5.308 -0.816 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -3.963 -5.151 -0.476 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.208 -4.136 -1.065 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 36 46 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 23