REMARK Name = BDB043448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.234 -1.247 -1.778 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.108 -0.751 -1.292 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.021 -0.157 -2.111 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.964 -1.364 -0.828 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.880 -1.927 0.265 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.238 -0.421 -0.411 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.941 -1.678 0.142 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.245 -2.794 -0.893 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.095 -2.317 -2.080 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.524 -1.942 -1.683 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.122 -2.866 -0.620 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.387 -4.197 -0.534 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.907 -4.007 -0.195 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.775 0.603 0.677 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.150 1.707 -0.001 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.210 1.469 -0.155 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.925 1.140 1.562 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.446 0.142 2.444 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.703 -0.325 2.863 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.588 2.408 2.375 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -2.116 3.794 3.863 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -2.271 2.428 3.183 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -2.168 1.326 4.234 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.411 -1.036 -0.932 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.755 -1.843 -0.423 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.574 0.190 -0.311 0.00 0.00 +0.234 C ATOM 27 O LIG 1 0.813 1.139 -0.508 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.738 0.244 0.693 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.437 1.501 0.476 0.00 0.00 -0.269 N ATOM 30 H LIG 1 2.957 2.371 0.670 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 4.427 1.600 -0.455 0.00 0.00 +0.401 C ATOM 32 O LIG 1 4.925 0.655 -1.044 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 4.740 2.905 -0.619 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 5.783 3.303 -1.546 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.138 2.704 -1.145 0.00 0.00 +0.055 C ATOM 36 C LIG 1 5.405 2.950 -2.988 0.00 0.00 +0.055 C ATOM 37 C LIG 1 5.858 4.832 -1.409 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 2.155 0.136 2.108 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.212 -0.124 3.154 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.580 -1.437 3.480 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.569 -1.677 4.434 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.199 -0.609 5.073 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.846 0.699 4.749 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.859 0.942 3.793 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.330 -2.513 -2.631 0.00 0.00 +0.087 C BRANCH 45 46 ATOM 46 C LIG 1 1.164 -2.293 -3.851 0.00 0.00 +0.053 A ATOM 47 N LIG 1 0.520 -1.937 -5.024 0.00 0.00 -0.230 NA ATOM 48 C LIG 1 1.391 -1.767 -5.988 0.00 0.00 +0.156 A ATOM 49 S LIG 1 3.031 -1.998 -5.544 0.00 0.00 -0.061 S ATOM 50 C LIG 1 2.539 -2.379 -3.949 0.00 0.00 +0.071 A BRANCH 48 51 ATOM 51 N LIG 1 1.049 -1.399 -7.236 0.00 0.00 -0.338 N ATOM 52 H LIG 1 0.141 -0.948 -7.308 0.00 0.00 +0.144 HD ATOM 53 H LIG 1 1.764 -0.936 -7.782 0.00 0.00 +0.144 HD ENDBRANCH 48 51 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 20