REMARK Name = BDB061408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.795 0.608 -0.095 0.00 0.00 -0.304 N ATOM 2 H LIG 1 0.473 0.752 0.858 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.188 -0.397 -0.816 0.00 0.00 +0.216 C ATOM 4 O LIG 1 0.742 -0.995 -1.730 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.128 1.081 -0.423 0.00 0.00 +0.159 C BRANCH 5 8 ATOM 6 N LIG 1 4.415 0.864 0.468 0.00 0.00 -0.302 N ATOM 7 H LIG 1 4.727 1.320 -0.385 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.075 0.693 0.732 0.00 0.00 +0.234 C ATOM 9 O LIG 1 2.660 0.281 1.819 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 5.449 0.582 1.462 0.00 0.00 +0.159 C BRANCH 10 14 ATOM 11 N LIG 1 7.730 1.397 1.983 0.00 0.00 -0.328 N ATOM 12 H LIG 1 7.885 0.578 2.558 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 8.567 1.880 1.675 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 6.672 1.458 1.123 0.00 0.00 +0.231 C ATOM 15 O LIG 1 6.696 2.225 0.153 0.00 0.00 -0.274 OA ENDBRANCH 10 14 BRANCH 10 16 ATOM 16 C LIG 1 5.737 -0.925 1.573 0.00 0.00 +0.036 C BRANCH 16 17 ATOM 17 C LIG 1 6.328 -1.581 0.316 0.00 0.00 +0.037 C BRANCH 17 18 ATOM 18 C LIG 1 7.830 -1.448 0.212 0.00 0.00 -0.047 A ATOM 19 C LIG 1 8.415 -0.614 -0.754 0.00 0.00 +0.003 A ATOM 20 C LIG 1 9.804 -0.474 -0.825 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.621 -1.172 0.063 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.053 -2.015 1.017 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.664 -2.155 1.091 0.00 0.00 +0.003 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 24 ATOM 24 C LIG 1 2.107 2.602 -0.651 0.00 0.00 +0.043 C BRANCH 24 25 ATOM 25 C LIG 1 1.156 3.022 -1.777 0.00 0.00 +0.123 C BRANCH 25 26 ATOM 26 C LIG 1 -0.287 3.152 -1.328 0.00 0.00 +0.305 C ATOM 27 O LIG 1 -1.196 2.384 -1.636 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 -0.497 4.237 -0.542 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 0.300 4.785 -0.385 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 1 5 BRANCH 3 30 ATOM 30 C LIG 1 -1.222 -0.670 -0.343 0.00 0.00 +0.129 C BRANCH 30 31 ATOM 31 C LIG 1 -2.085 -1.262 -1.464 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 O LIG 1 -2.329 -0.277 -2.482 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 -2.390 0.620 -2.067 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -3.430 -1.825 -0.923 0.00 0.00 +0.109 C BRANCH 34 35 ATOM 35 N LIG 1 -4.351 -0.767 -0.515 0.00 0.00 -0.275 N ATOM 36 H LIG 1 -4.833 -0.257 -1.244 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 -4.359 -0.182 0.709 0.00 0.00 +0.401 C ATOM 38 O LIG 1 -3.682 -0.535 1.661 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.209 0.867 0.681 0.00 0.00 -0.446 OA BRANCH 39 40 ATOM 40 C LIG 1 -5.290 1.634 1.886 0.00 0.00 +0.269 C BRANCH 40 41 ATOM 41 C LIG 1 -6.475 1.192 2.705 0.00 0.00 -0.010 A ATOM 42 C LIG 1 -6.300 0.329 3.798 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -7.396 -0.071 4.563 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -8.677 0.368 4.234 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -8.866 1.202 3.132 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -7.770 1.611 2.371 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 -4.109 -2.813 -1.910 0.00 0.00 +0.060 C BRANCH 47 48 ATOM 48 C LIG 1 -4.929 -2.217 -3.034 0.00 0.00 -0.046 A ATOM 49 C LIG 1 -4.330 -1.840 -4.240 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -5.097 -1.286 -5.275 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -6.471 -1.108 -5.115 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -7.080 -1.484 -3.920 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.313 -2.031 -2.884 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 21