REMARK Name = BDB044906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.693 0.373 -2.757 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.079 0.051 -2.154 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.187 0.382 -0.818 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.361 0.756 -0.342 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.014 -0.412 -2.800 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.416 0.217 -0.032 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.325 -1.150 0.684 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.504 -1.639 1.554 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.397 -1.192 3.021 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.532 -1.768 3.867 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.899 -1.440 3.275 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.009 -1.900 1.824 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.886 -1.323 0.964 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.595 1.446 0.902 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.444 1.619 1.736 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.261 0.780 2.195 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.866 2.749 0.099 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.074 2.597 -0.650 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.825 2.626 -0.033 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.975 3.990 1.006 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -3.879 5.339 0.256 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -5.006 5.565 -0.752 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.862 6.488 1.269 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 0.904 -0.231 -0.935 0.00 0.00 +0.217 C ATOM 25 N LIG 1 0.343 -0.477 -2.159 0.00 0.00 -0.303 N ATOM 26 H LIG 1 0.543 -1.355 -2.640 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 0.596 0.751 -0.264 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 1.886 -1.290 -0.459 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 1.115 -2.476 0.154 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 0.761 -3.548 -0.854 0.00 0.00 -0.047 A ATOM 31 C LIG 1 -0.545 -3.675 -1.342 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -0.866 -4.689 -2.246 0.00 0.00 +0.000 A ATOM 33 C LIG 1 0.114 -5.586 -2.665 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.420 -5.460 -2.197 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.742 -4.445 -1.296 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 2.840 -0.671 0.575 0.00 0.00 +0.109 C BRANCH 36 38 ATOM 37 N LIG 1 5.068 -1.266 -0.388 0.00 0.00 -0.302 N ATOM 38 C LIG 1 4.139 -1.452 0.632 0.00 0.00 +0.216 C ATOM 39 O LIG 1 4.312 -2.266 1.542 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 6.311 -2.020 -0.292 0.00 0.00 +0.132 C BRANCH 37 41 ATOM 41 C LIG 1 5.072 -0.120 -1.311 0.00 0.00 +0.135 C BRANCH 41 42 ATOM 42 C LIG 1 5.803 1.107 -0.753 0.00 0.00 +0.181 C BRANCH 42 43 ATOM 43 O LIG 1 7.213 0.888 -0.809 0.00 0.00 -0.352 OA BRANCH 43 44 ATOM 44 C LIG 1 7.960 1.981 -0.293 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 8.797 1.588 0.789 0.00 0.00 -0.352 OA BRANCH 45 46 ATOM 46 C LIG 1 8.087 1.228 1.973 0.00 0.00 +0.190 C BRANCH 46 47 ATOM 47 C LIG 1 7.614 2.447 2.767 0.00 0.00 +0.187 C BRANCH 47 49 ATOM 48 C LIG 1 7.565 1.631 5.001 0.00 0.00 +0.194 C ATOM 49 O LIG 1 6.808 2.084 3.885 0.00 0.00 -0.381 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 1 50 ATOM 50 C LIG 1 -0.703 0.292 -4.291 0.00 0.00 +0.087 C BRANCH 50 51 ATOM 51 C LIG 1 -0.721 -1.102 -4.838 0.00 0.00 +0.051 A ATOM 52 N LIG 1 0.447 -1.851 -4.765 0.00 0.00 -0.252 NA ATOM 53 C LIG 1 0.241 -3.036 -5.300 0.00 0.00 +0.156 A ATOM 54 S LIG 1 -1.336 -3.330 -5.902 0.00 0.00 -0.084 S ATOM 55 C LIG 1 -1.794 -1.751 -5.420 0.00 0.00 +0.070 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 26