REMARK Name = BDB043691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.010 0.347 -2.938 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.636 0.755 -1.140 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.042 1.566 -0.958 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.014 -0.214 -1.908 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.211 -1.421 -1.769 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.583 0.404 -0.053 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.513 1.536 1.012 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.369 1.355 2.288 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.000 0.101 3.107 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.963 0.397 4.185 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.458 1.444 5.188 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.531 2.376 4.618 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.292 2.646 3.138 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.032 0.241 -0.620 0.00 0.00 +0.147 C BRANCH 14 19 ATOM 15 C LIG 1 -5.506 -4.471 -0.948 0.00 0.00 +0.132 C ATOM 16 N LIG 1 -5.326 -3.072 -1.259 0.00 0.00 -0.304 N ATOM 17 C LIG 1 -4.335 -2.276 -0.695 0.00 0.00 +0.221 C ATOM 18 O LIG 1 -3.617 -2.577 0.245 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -4.277 -0.987 -1.496 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -5.645 -0.992 -2.202 0.00 0.00 +0.034 C ATOM 21 C LIG 1 -5.904 -2.469 -2.432 0.00 0.00 +0.108 C ENDBRANCH 14 19 BRANCH 14 22 ATOM 22 O LIG 1 -4.372 1.418 -1.378 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 -3.560 1.681 -1.850 0.00 0.00 +0.210 HD ENDBRANCH 14 22 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.347 0.026 -2.514 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.718 -0.884 -2.762 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.952 0.751 -1.507 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.403 1.731 -0.992 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.364 0.272 -1.101 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.952 1.284 -0.234 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.350 2.002 0.150 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.287 1.376 -0.000 0.00 0.00 +0.401 C ATOM 32 O LIG 1 6.122 0.601 -0.437 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.519 2.438 0.804 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.858 2.723 1.283 0.00 0.00 +0.107 C ATOM 35 C LIG 1 6.708 3.981 2.155 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.815 3.041 0.126 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.388 1.578 2.159 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.370 -1.143 -0.492 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 2.512 -1.317 0.741 0.00 0.00 -0.045 A ATOM 40 C LIG 1 1.233 -1.888 0.646 0.00 0.00 +0.004 A ATOM 41 C LIG 1 0.443 -2.053 1.786 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.925 -1.655 3.031 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.192 -1.085 3.139 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.980 -0.914 1.999 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 -0.346 -0.171 -4.349 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.087 -1.571 -4.657 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -0.287 -2.672 -3.924 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -0.862 -2.670 -3.086 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 0.300 -3.766 -4.491 0.00 0.00 +0.196 A ATOM 50 N LIG 1 1.002 -3.442 -5.553 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 0.869 -2.085 -5.672 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16