REMARK Name = BDB033897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.522 -1.027 2.544 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.764 -0.358 1.181 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.698 -0.986 0.387 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.393 -1.563 0.849 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.193 0.681 0.847 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.100 -0.379 -0.875 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.180 0.676 -0.562 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.220 1.724 -1.452 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.507 1.796 -2.167 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.957 0.560 0.384 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.086 2.876 -1.261 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -3.297 4.165 -1.316 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -3.788 5.266 -2.030 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -3.055 6.452 -2.098 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -1.840 6.566 -1.421 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -1.356 5.490 -0.680 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -4.973 5.255 -2.718 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -5.872 4.219 -2.309 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -2.083 4.300 -0.619 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -5.186 2.867 -2.319 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.668 -1.416 -1.849 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -1.724 -2.583 -2.164 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -0.357 -2.198 -2.742 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -0.398 -1.337 -4.005 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -1.192 -1.950 -5.061 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -1.120 -1.389 -5.911 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -0.803 -2.866 -5.294 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 1.865 -1.575 2.381 0.00 0.00 +0.234 C ATOM 29 N LIG 1 0.871 -0.772 2.914 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.105 0.191 3.120 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 1.601 -2.573 1.710 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.316 -1.143 2.714 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 4.577 -3.260 2.929 0.00 0.00 +0.213 C ATOM 34 N LIG 1 4.244 -2.147 2.191 0.00 0.00 -0.304 N ATOM 35 H LIG 1 4.219 -2.249 1.177 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 4.338 -3.372 4.127 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 5.646 -5.543 2.926 0.00 0.00 +0.013 C ATOM 38 C LIG 1 5.295 -4.313 2.107 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 3.660 0.254 2.183 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 3.481 0.393 0.698 0.00 0.00 +0.082 A ATOM 41 S LIG 1 2.894 1.867 0.040 0.00 0.00 -0.072 S ATOM 42 C LIG 1 2.992 1.202 -1.543 0.00 0.00 +0.039 A ATOM 43 C LIG 1 3.499 -0.095 -1.460 0.00 0.00 +0.078 A ATOM 44 C LIG 1 3.686 -0.825 -2.649 0.00 0.00 +0.029 A ATOM 45 C LIG 1 3.367 -0.242 -3.882 0.00 0.00 +0.005 A ATOM 46 C LIG 1 2.838 1.050 -3.951 0.00 0.00 -0.049 A ATOM 47 C LIG 1 2.520 1.665 -5.284 0.00 0.00 +0.044 C ATOM 48 C LIG 1 2.652 1.792 -2.773 0.00 0.00 +0.020 A ATOM 49 N LIG 1 3.785 -0.540 -0.180 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 -1.516 -0.435 3.554 0.00 0.00 +0.068 C BRANCH 50 51 ATOM 51 C LIG 1 -1.348 -0.974 4.950 0.00 0.00 -0.027 A ATOM 52 C LIG 1 -0.938 -0.145 5.991 0.00 0.00 +0.114 A ATOM 53 N LIG 1 -0.746 -0.558 7.263 0.00 0.00 -0.263 NA ATOM 54 C LIG 1 -0.976 -1.863 7.516 0.00 0.00 +0.111 A ATOM 55 C LIG 1 -1.395 -2.770 6.558 0.00 0.00 +0.020 A ATOM 56 C LIG 1 -1.586 -2.316 5.256 0.00 0.00 +0.006 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 17