REMARK Name = BDB044419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.075 0.478 0.404 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.468 0.969 0.070 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.454 1.143 1.067 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.314 0.499 -0.512 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.270 0.080 -1.670 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.781 0.809 -0.548 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.402 -0.595 -0.246 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 O LIG 1 4.223 -0.911 1.143 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 4.977 -1.498 1.393 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.752 -1.712 -1.083 0.00 0.00 +0.056 C BRANCH 10 11 ATOM 11 C LIG 1 4.605 -2.969 -1.248 0.00 0.00 +0.168 C BRANCH 11 12 ATOM 12 S LIG 1 4.861 -3.949 0.220 0.00 0.00 -0.031 S ATOM 13 O LIG 1 5.472 -5.196 -0.199 0.00 0.00 -0.174 OA ATOM 14 O LIG 1 5.542 -3.105 1.189 0.00 0.00 -0.174 OA BRANCH 12 16 ATOM 15 C LIG 1 2.349 -5.056 -0.108 0.00 0.00 +0.028 C ATOM 16 C LIG 1 3.238 -4.322 0.873 0.00 0.00 +0.162 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 4.730 1.981 -0.190 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 5.098 2.190 1.300 0.00 0.00 -0.009 C ATOM 19 C LIG 1 4.032 3.014 2.057 0.00 0.00 +0.003 C ATOM 20 C LIG 1 4.519 4.378 2.548 0.00 0.00 +0.000 C ATOM 21 C LIG 1 5.305 5.106 1.466 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.507 4.302 0.972 0.00 0.00 +0.000 C ATOM 23 C LIG 1 6.487 2.843 1.424 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.081 0.315 -0.480 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -0.891 -0.004 -1.427 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.364 0.583 -0.066 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -2.620 0.970 1.073 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.438 0.419 -1.154 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -4.720 0.242 -0.487 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -4.943 0.838 0.300 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -5.433 -0.912 -0.569 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -5.155 -1.860 -1.286 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.486 -0.830 0.274 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.473 -1.892 0.333 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -6.855 -3.212 0.810 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.492 -1.421 1.381 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -8.193 -2.050 -1.012 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -3.428 1.659 -2.059 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -4.337 1.517 -3.258 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -5.629 2.061 -3.238 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -6.480 1.902 -4.333 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.049 1.197 -5.456 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.767 0.651 -5.486 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.914 0.809 -4.393 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 0.187 -0.682 1.412 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.849 -0.283 2.689 0.00 0.00 +0.038 A ATOM 47 N LIG 1 2.166 -0.534 2.989 0.00 0.00 -0.348 N ATOM 48 H LIG 1 2.866 -0.951 2.381 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 2.411 -0.019 4.229 0.00 0.00 +0.196 A ATOM 50 N LIG 1 1.337 0.533 4.742 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 0.356 0.366 3.801 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19