REMARK Name = BDB043611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.827 1.305 -0.239 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.409 1.176 -1.258 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.224 2.142 -1.505 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.390 0.461 -0.670 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.451 -0.751 -0.459 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.636 0.588 -1.817 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.443 -0.231 -0.762 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.937 -1.566 -0.639 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.973 -1.485 -0.467 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.919 -0.352 -1.156 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.862 -1.376 -0.128 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.912 -1.918 -0.980 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.795 -0.527 0.069 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.612 0.092 1.114 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.820 -1.660 0.923 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 8.885 -0.557 1.075 0.00 0.00 +0.003 C ATOM 17 C LIG 1 9.742 -0.450 -0.192 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 10.729 0.257 2.661 0.00 0.00 +0.004 C ATOM 19 C LIG 1 9.742 -0.850 2.321 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 2.346 -0.211 -3.107 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 1.637 0.586 -4.224 0.00 0.00 -0.015 C ATOM 22 C LIG 1 2.467 1.770 -4.717 0.00 0.00 +0.007 C ATOM 23 C LIG 1 1.319 -0.345 -5.397 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.906 0.373 0.076 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -1.604 -0.514 0.468 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.113 0.421 -0.580 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -3.416 1.333 -1.344 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.070 -0.729 -0.286 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -3.437 -2.054 -0.760 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -4.416 -2.994 -1.444 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -4.939 -2.740 -2.746 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -5.868 -3.658 -3.300 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.408 -3.432 -4.577 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -6.043 -2.314 -5.325 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.130 -1.409 -4.804 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.248 -4.795 -2.573 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.719 -5.044 -1.311 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.585 -1.621 -3.535 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.807 -4.155 -0.755 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.442 -0.689 1.211 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -5.538 -1.652 1.628 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -5.327 -2.748 2.517 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -6.429 -3.588 2.831 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -6.264 -4.684 3.693 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.024 -4.974 4.257 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -3.933 -4.171 3.965 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -7.691 -3.331 2.277 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -7.889 -2.257 1.417 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.082 -3.076 3.109 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -6.824 -1.424 1.099 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -0.471 2.181 0.970 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -1.621 3.113 1.369 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 -1.275 4.039 2.538 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -0.214 5.078 2.186 0.00 0.00 +0.106 C BRANCH 54 55 ATOM 55 N LIG 1 -0.046 6.042 3.254 0.00 0.00 -0.299 N ATOM 56 H LIG 1 0.098 5.667 4.181 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 0.698 7.174 3.019 0.00 0.00 +0.299 C ATOM 58 N LIG 1 0.819 7.921 4.165 0.00 0.00 -0.302 N ATOM 59 H LIG 1 0.016 7.856 4.773 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 1.478 9.201 4.106 0.00 0.00 +0.129 C ATOM 61 O LIG 1 1.183 7.473 1.937 0.00 0.00 -0.253 OA ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22