REMARK Name = BDB044410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.921 1.978 -0.082 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.319 2.939 0.932 0.00 0.00 +0.038 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.942 1.142 0.536 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.610 0.515 1.261 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -3.030 0.719 -0.201 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -3.308 1.183 -1.307 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.829 -0.431 0.437 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 N LIG 1 -5.219 -0.270 0.030 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.416 -0.202 -0.959 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 -6.098 0.424 0.804 0.00 0.00 +0.401 C ATOM 11 O LIG 1 -5.901 0.754 1.963 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 -7.200 0.692 0.070 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -8.318 1.413 0.650 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.915 2.830 1.073 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -9.347 1.517 -0.487 0.00 0.00 +0.055 C ATOM 16 C LIG 1 -8.944 0.627 1.807 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 17 ATOM 17 C LIG 1 -3.229 -1.756 -0.057 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -3.714 -2.951 0.731 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -4.916 -3.588 0.393 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -5.367 -4.684 1.129 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.622 -5.153 2.210 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.426 -4.526 2.556 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.974 -3.428 1.822 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 N LIG 1 0.987 1.617 -1.592 0.00 0.00 -0.308 N ATOM 25 H LIG 1 0.604 2.413 -2.086 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.177 1.045 -0.630 0.00 0.00 +0.233 C ATOM 27 O LIG 1 0.348 -0.094 -0.196 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.047 0.859 -2.253 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.171 0.355 -1.289 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 O LIG 1 4.248 -0.222 -2.044 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 3.879 -0.985 -2.526 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.756 1.417 -0.345 0.00 0.00 +0.036 C BRANCH 32 33 ATOM 33 C LIG 1 4.469 0.840 0.892 0.00 0.00 +0.034 C BRANCH 33 34 ATOM 34 C LIG 1 5.527 -0.241 0.628 0.00 0.00 +0.115 C BRANCH 34 35 ATOM 35 O LIG 1 6.409 0.177 -0.408 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 5.880 0.140 -1.234 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 6.342 -0.521 1.897 0.00 0.00 +0.031 C BRANCH 37 38 ATOM 38 C LIG 1 7.424 -1.598 1.734 0.00 0.00 +0.005 C BRANCH 38 40 ATOM 39 C LIG 1 5.901 -3.564 2.308 0.00 0.00 +0.007 C ATOM 40 C LIG 1 6.922 -2.995 1.322 0.00 0.00 -0.017 C ATOM 41 C LIG 1 8.109 -3.955 1.197 0.00 0.00 +0.007 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 2.522 1.551 -3.554 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 3.417 2.803 -3.461 0.00 0.00 -0.015 C ATOM 44 C LIG 1 3.815 3.246 -4.877 0.00 0.00 +0.007 C ATOM 45 C LIG 1 2.755 3.976 -2.741 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 20