REMARK Name = BDB043583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.487 2.531 1.403 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.430 1.323 0.361 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.731 0.931 -0.258 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.962 1.986 1.474 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.619 2.118 2.506 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.699 0.575 0.354 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.538 -0.727 1.195 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 1.564 -1.569 0.548 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.980 -1.906 -0.273 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.813 -1.530 1.467 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 5.803 -2.414 0.415 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.241 -2.207 1.305 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.518 -1.967 0.201 0.00 0.00 +0.216 C ATOM 14 O LIG 1 3.975 -1.954 -0.899 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.660 -2.787 -0.695 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 7.911 -3.554 -0.238 0.00 0.00 +0.003 C ATOM 17 C LIG 1 7.522 -4.875 0.439 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 9.460 -2.602 -2.049 0.00 0.00 +0.004 C ATOM 19 C LIG 1 8.867 -3.850 -1.409 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 3.922 1.431 0.747 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 4.062 2.768 -0.013 0.00 0.00 -0.015 C ATOM 22 C LIG 1 5.257 3.550 0.538 0.00 0.00 +0.007 C ATOM 23 C LIG 1 4.227 2.566 -1.520 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 -1.323 1.851 2.412 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -0.837 2.014 3.292 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -1.549 0.500 2.431 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -0.872 -0.179 3.207 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.663 -0.144 1.609 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -3.907 0.768 1.534 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -5.230 0.141 1.112 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -6.175 0.844 0.297 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -7.378 0.187 -0.079 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -8.315 0.831 -0.902 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -8.103 2.130 -1.356 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.950 2.803 -0.984 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.643 -1.110 0.374 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -6.748 -1.767 1.208 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.004 2.171 -0.171 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -5.562 -1.143 1.583 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.150 -0.632 0.242 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -2.393 -2.113 -0.003 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -3.370 -2.619 -0.910 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -3.510 -4.027 -1.039 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -4.467 -4.567 -1.915 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.298 -3.744 -2.670 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.178 -2.367 -2.562 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -2.694 -4.887 -0.291 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -1.739 -4.384 0.586 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.226 -1.815 -1.700 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -1.590 -3.011 0.728 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 -1.084 2.739 0.009 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -2.196 3.798 -0.034 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 -1.660 5.234 -0.025 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 -2.752 6.285 -0.251 0.00 0.00 +0.077 C BRANCH 54 55 ATOM 55 N LIG 1 -3.732 6.333 0.826 0.00 0.00 -0.330 NA ATOM 56 H LIG 1 -3.260 6.473 1.719 0.00 0.00 +0.118 HD ATOM 57 H LIG 1 -4.225 5.446 0.900 0.00 0.00 +0.118 HD ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22