REMARK Name = BDB044388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.490 1.491 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.152 -0.634 3.320 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.108 0.223 3.822 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.132 -0.644 1.978 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.306 -1.490 1.197 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.103 -1.500 4.018 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -0.882 -3.011 3.786 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 0.547 -3.519 4.084 0.00 0.00 -0.015 C ATOM 9 C LIG 1 0.954 -3.310 5.543 0.00 0.00 +0.007 C ATOM 10 C LIG 1 0.645 -5.006 3.728 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -2.575 -1.044 3.807 0.00 0.00 +0.156 C BRANCH 11 12 ATOM 12 O LIG 1 -3.338 -1.498 4.941 0.00 0.00 -0.388 OA ATOM 13 H LIG 1 -4.224 -1.081 4.881 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -3.236 -1.573 2.539 0.00 0.00 +0.199 C BRANCH 14 15 ATOM 15 S LIG 1 -4.619 -0.539 2.106 0.00 0.00 -0.029 S ATOM 16 O LIG 1 -4.087 0.708 1.592 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -5.527 -0.551 3.239 0.00 0.00 -0.174 OA BRANCH 15 18 ATOM 18 C LIG 1 -5.378 -1.436 0.760 0.00 0.00 +0.166 C BRANCH 18 19 ATOM 19 C LIG 1 -6.737 -0.877 0.344 0.00 0.00 +0.025 C BRANCH 19 21 ATOM 20 C LIG 1 -5.870 0.559 -1.578 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -6.725 0.517 -0.311 0.00 0.00 -0.016 C ATOM 22 C LIG 1 -8.159 0.943 -0.642 0.00 0.00 +0.007 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.453 0.127 0.123 0.00 0.00 -0.302 N ATOM 24 H LIG 1 0.900 -0.599 -0.325 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.546 0.675 -0.501 0.00 0.00 +0.234 C ATOM 26 O LIG 1 3.255 1.526 0.033 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 2.850 0.091 -1.892 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 3.678 1.060 -2.599 0.00 0.00 -0.269 N ATOM 29 H LIG 1 4.483 1.432 -2.111 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 3.143 1.925 -3.503 0.00 0.00 +0.401 C ATOM 31 O LIG 1 2.024 1.837 -3.982 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 4.052 2.891 -3.764 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 3.771 3.926 -4.741 0.00 0.00 +0.107 C ATOM 34 C LIG 1 2.562 4.777 -4.336 0.00 0.00 +0.055 C ATOM 35 C LIG 1 5.021 4.819 -4.732 0.00 0.00 +0.055 C ATOM 36 C LIG 1 3.608 3.326 -6.142 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 3.562 -1.258 -1.719 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 3.640 -2.044 -3.008 0.00 0.00 -0.045 A ATOM 39 C LIG 1 4.734 -1.893 -3.870 0.00 0.00 +0.004 A ATOM 40 C LIG 1 4.794 -2.604 -5.069 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.760 -3.471 -5.418 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.666 -3.627 -4.570 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.603 -2.916 -3.371 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 0.347 1.848 1.534 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 C LIG 1 0.534 2.569 2.828 0.00 0.00 +0.061 A ATOM 46 N LIG 1 0.327 1.938 4.036 0.00 0.00 -0.241 NA ATOM 47 C LIG 1 0.560 2.851 4.952 0.00 0.00 +0.196 A ATOM 48 N LIG 1 0.916 4.044 4.391 0.00 0.00 -0.351 N ATOM 49 H LIG 1 1.152 4.889 4.893 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.902 3.880 3.035 0.00 0.00 +0.107 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 20