REMARK Name = BDB043393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.849 1.482 -3.499 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.533 1.921 -2.944 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.349 1.268 -2.679 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.276 0.642 -1.888 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.710 2.540 -3.992 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.675 1.675 -1.938 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 2.178 1.570 -0.557 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.194 1.417 -0.400 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 2.901 2.084 0.502 0.00 0.00 +0.215 C ATOM 10 O LIG 1 3.939 2.720 0.362 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 2.292 1.733 1.850 0.00 0.00 +0.117 C BRANCH 11 12 ATOM 12 C LIG 1 3.000 2.330 3.088 0.00 0.00 +0.019 C ATOM 13 C LIG 1 2.335 1.764 4.356 0.00 0.00 +0.027 C ATOM 14 C LIG 1 2.900 3.862 3.126 0.00 0.00 +0.027 C BRANCH 12 15 ATOM 15 N LIG 1 4.421 1.952 3.150 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 4.901 2.374 2.345 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 4.532 0.947 3.012 0.00 0.00 +0.119 HD ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 3.410 0.390 -2.374 0.00 0.00 +0.067 C BRANCH 18 22 ATOM 19 C LIG 1 7.221 -0.295 -0.430 0.00 0.00 +0.120 A ATOM 20 C LIG 1 6.204 -1.248 -0.353 0.00 0.00 +0.046 A ATOM 21 C LIG 1 4.973 -1.030 -0.977 0.00 0.00 +0.007 A ATOM 22 C LIG 1 4.742 0.148 -1.701 0.00 0.00 -0.045 A ATOM 23 C LIG 1 5.784 1.082 -1.817 0.00 0.00 +0.007 A ATOM 24 C LIG 1 7.012 0.866 -1.179 0.00 0.00 +0.046 A BRANCH 19 26 ATOM 25 C LIG 1 9.301 0.432 0.442 0.00 0.00 +0.277 C ATOM 26 O LIG 1 8.366 -0.620 0.244 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -2.031 1.649 -2.524 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -2.322 0.523 -1.775 0.00 0.00 -0.308 N ATOM 29 H LIG 1 -1.648 -0.235 -1.848 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -2.590 2.730 -2.354 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.877 0.629 -0.415 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -2.366 -0.595 0.399 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 O LIG 1 -0.999 -0.842 -0.038 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 -0.865 -1.810 0.008 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -2.365 -0.375 1.929 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -3.679 -0.073 2.383 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -3.620 0.285 3.285 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -1.846 -1.625 2.670 0.00 0.00 +0.037 C BRANCH 38 39 ATOM 39 C LIG 1 -1.834 -1.508 4.209 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -0.940 -0.367 4.700 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.368 -2.831 4.832 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -4.386 0.969 -0.391 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -5.475 -0.049 -0.803 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -5.830 -1.063 0.301 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -6.819 -2.106 -0.206 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -6.276 -2.899 -1.395 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -5.121 -2.208 -2.119 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -5.306 -0.696 -2.188 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 49 ATOM 49 C LIG 1 -1.050 0.422 -4.596 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 -1.036 -0.999 -4.127 0.00 0.00 +0.038 A ATOM 51 N LIG 1 -2.139 -1.816 -4.173 0.00 0.00 -0.348 N ATOM 52 H LIG 1 -3.055 -1.580 -4.532 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -1.781 -3.026 -3.652 0.00 0.00 +0.196 A ATOM 54 N LIG 1 -0.528 -3.027 -3.261 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 -0.043 -1.792 -3.593 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21