REMARK Name = BDB043189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.954 -2.357 0.979 0.00 0.00 +0.190 C ATOM 2 O LIG 1 -4.513 -1.135 0.443 0.00 0.00 -0.458 OA ATOM 3 C LIG 1 -3.578 -0.278 -0.062 0.00 0.00 +0.338 C ATOM 4 O LIG 1 -2.830 -0.552 -0.997 0.00 0.00 -0.248 OA ATOM 5 C LIG 1 -3.515 1.006 0.779 0.00 0.00 +0.243 C ATOM 6 C LIG 1 -2.509 2.029 0.173 0.00 0.00 +0.113 C ATOM 7 N LIG 1 -1.186 1.410 -0.061 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -1.115 0.898 -0.936 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -0.383 0.987 0.982 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -0.633 1.249 2.156 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 0.802 0.095 0.556 0.00 0.00 +0.197 C ATOM 12 C LIG 1 0.308 -1.348 0.322 0.00 0.00 +0.263 C ATOM 13 O LIG 1 -0.172 -1.911 1.563 0.00 0.00 -0.462 OA ATOM 14 C LIG 1 -0.840 -3.080 1.677 0.00 0.00 +0.307 C ATOM 15 O LIG 1 -1.262 -3.436 2.776 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 -1.081 -3.915 0.439 0.00 0.00 +0.121 C ATOM 17 C LIG 1 -2.529 -4.429 0.344 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -3.544 -3.367 -0.114 0.00 0.00 +0.046 C ENDROOT BRANCH 11 19 ATOM 19 N LIG 1 1.842 0.177 1.582 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.507 0.239 2.542 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 3.168 -0.143 1.495 0.00 0.00 +0.234 C ATOM 22 O LIG 1 3.799 -0.291 2.542 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 3.814 -0.283 0.100 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 4.993 -1.142 0.185 0.00 0.00 -0.269 N ATOM 25 H LIG 1 4.854 -2.136 0.286 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 6.200 -0.741 0.669 0.00 0.00 +0.401 C ATOM 27 O LIG 1 6.548 0.409 0.868 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 6.956 -1.844 0.868 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 8.311 -1.726 1.375 0.00 0.00 +0.107 C ATOM 30 C LIG 1 8.816 -3.172 1.471 0.00 0.00 +0.055 C ATOM 31 C LIG 1 9.203 -0.957 0.391 0.00 0.00 +0.055 C ATOM 32 C LIG 1 8.333 -1.104 2.776 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 4.015 1.091 -0.576 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 4.289 0.976 -2.061 0.00 0.00 -0.045 A ATOM 35 C LIG 1 5.599 0.808 -2.528 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.858 0.665 -3.892 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.809 0.706 -4.806 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.501 0.876 -4.357 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.240 1.009 -2.991 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 11 19 BRANCH 5 40 ATOM 40 O LIG 1 -4.797 1.576 1.010 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 -5.316 0.911 1.500 0.00 0.00 +0.211 HD ENDBRANCH 5 40 BRANCH 1 42 ATOM 42 C LIG 1 -4.944 -2.939 2.026 0.00 0.00 +0.128 C BRANCH 42 44 ATOM 43 C LIG 1 -7.013 -2.701 0.740 0.00 0.00 +0.104 C ATOM 44 N LIG 1 -6.158 -3.608 1.510 0.00 0.00 -0.305 NA ATOM 45 C LIG 1 -6.922 -4.167 2.631 0.00 0.00 +0.104 C ENDBRANCH 42 44 ENDBRANCH 1 42 BRANCH 6 46 ATOM 46 C LIG 1 -2.958 2.692 -1.151 0.00 0.00 +0.029 C BRANCH 46 47 ATOM 47 C LIG 1 -4.171 3.643 -1.104 0.00 0.00 -0.009 C ATOM 48 C LIG 1 -4.447 4.234 -2.507 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -3.890 5.645 -2.669 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -4.499 6.616 -1.657 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -4.874 5.954 -0.330 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -3.994 4.744 -0.042 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 6 46 TORSDOF 12