REMARK Name = BDB044875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.769 -0.515 -0.557 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.624 -0.216 0.094 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.564 -1.030 -0.212 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.692 -2.033 -0.337 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.515 1.007 0.188 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.945 -0.957 0.364 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 4.035 -0.035 0.043 0.00 0.00 -0.303 N ATOM 8 H LIG 1 4.054 0.819 0.588 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.494 0.053 -1.253 0.00 0.00 +0.217 C ATOM 10 O LIG 1 4.110 -0.698 -2.146 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 5.484 1.179 -1.524 0.00 0.00 +0.077 C ATOM 12 C LIG 1 6.685 1.137 -0.567 0.00 0.00 +0.028 C ATOM 13 C LIG 1 6.766 2.381 0.315 0.00 0.00 +0.085 C ATOM 14 N LIG 1 6.829 3.584 -0.514 0.00 0.00 -0.305 NA ATOM 15 C LIG 1 6.960 4.793 0.292 0.00 0.00 +0.104 C ATOM 16 C LIG 1 5.754 3.695 -1.508 0.00 0.00 +0.085 C ATOM 17 C LIG 1 4.765 2.531 -1.507 0.00 0.00 +0.028 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 2.968 -1.399 1.834 0.00 0.00 +0.067 C BRANCH 18 22 ATOM 19 C LIG 1 6.269 -4.067 2.673 0.00 0.00 +0.120 A ATOM 20 C LIG 1 5.069 -4.561 2.161 0.00 0.00 +0.046 A ATOM 21 C LIG 1 3.999 -3.704 1.895 0.00 0.00 +0.007 A ATOM 22 C LIG 1 4.115 -2.331 2.143 0.00 0.00 -0.045 A ATOM 23 C LIG 1 5.320 -1.838 2.659 0.00 0.00 +0.007 A ATOM 24 C LIG 1 6.390 -2.700 2.923 0.00 0.00 +0.046 A BRANCH 19 26 ATOM 25 C LIG 1 8.492 -4.554 3.361 0.00 0.00 +0.277 C ATOM 26 O LIG 1 7.234 -5.014 2.885 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -1.737 -1.697 -0.357 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -3.059 -1.545 -0.072 0.00 0.00 -0.308 N ATOM 29 H LIG 1 -3.485 -2.468 -0.044 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -1.298 -2.856 -0.368 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.062 -0.496 -0.354 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -4.437 -0.563 -1.861 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 O LIG 1 -5.055 -1.847 -2.102 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 -5.400 -1.800 -3.016 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -5.361 0.534 -2.431 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -5.516 0.255 -3.834 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -4.638 0.340 -4.251 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -6.761 0.545 -1.798 0.00 0.00 +0.037 C BRANCH 38 39 ATOM 39 C LIG 1 -7.540 1.862 -2.013 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -7.828 2.165 -3.483 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -8.857 1.812 -1.232 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -3.738 0.908 0.196 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -3.796 1.105 1.735 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -5.191 0.822 2.333 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -5.218 -0.424 3.211 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -4.223 -0.333 4.367 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -2.945 0.430 4.014 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -2.667 0.410 2.515 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 49 ATOM 49 C LIG 1 -0.792 0.129 -1.948 0.00 0.00 +0.087 C BRANCH 49 50 ATOM 50 C LIG 1 -0.544 -0.814 -3.084 0.00 0.00 +0.051 A ATOM 51 N LIG 1 -1.626 -1.223 -3.851 0.00 0.00 -0.252 NA ATOM 52 C LIG 1 -1.216 -2.055 -4.784 0.00 0.00 +0.156 A ATOM 53 S LIG 1 0.468 -2.365 -4.834 0.00 0.00 -0.084 S ATOM 54 C LIG 1 0.679 -1.312 -3.498 0.00 0.00 +0.070 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 19