REMARK Name = BDB044737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.103 0.509 -1.722 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.906 -0.320 -0.635 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.049 -0.634 -0.507 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.148 1.109 -1.951 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.836 -0.375 0.495 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.788 -1.779 1.138 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.021 -2.962 0.168 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.710 -4.286 0.898 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -2.347 -5.477 0.194 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.872 -5.372 0.179 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.381 -3.932 0.230 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.428 -2.966 -0.466 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -1.486 0.757 1.522 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.384 2.019 0.859 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.864 2.611 1.431 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -2.431 0.889 2.729 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -3.666 1.817 2.641 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.625 1.347 1.547 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -4.398 1.854 0.289 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -3.438 2.115 0.065 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.525 0.549 1.801 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.225 1.450 -0.838 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -5.274 2.534 -1.922 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 N LIG 1 -6.190 2.192 -3.012 0.00 0.00 -0.329 NA ATOM 25 H LIG 1 -6.220 2.966 -3.673 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 -7.134 2.093 -2.642 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -3.413 3.354 2.616 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -4.730 4.125 2.809 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -2.424 3.810 3.695 0.00 0.00 +0.008 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.120 0.596 -2.654 0.00 0.00 +0.205 C BRANCH 30 31 ATOM 31 O LIG 1 1.329 0.257 -1.955 0.00 0.00 -0.355 OA BRANCH 31 32 ATOM 32 C LIG 1 2.249 1.353 -1.835 0.00 0.00 +0.209 C BRANCH 32 33 ATOM 33 C LIG 1 3.698 0.839 -1.653 0.00 0.00 +0.245 C ATOM 34 N LIG 1 4.037 0.079 -0.524 0.00 0.00 -0.299 N ATOM 35 C LIG 1 5.428 -0.369 -0.453 0.00 0.00 +0.110 C ATOM 36 C LIG 1 5.870 -0.687 0.969 0.00 0.00 +0.050 C ATOM 37 C LIG 1 4.910 -1.670 1.636 0.00 0.00 +0.124 C ATOM 38 C LIG 1 3.494 -1.100 1.588 0.00 0.00 +0.050 C ATOM 39 C LIG 1 3.069 -0.771 0.166 0.00 0.00 +0.110 C ATOM 40 O LIG 1 4.551 1.142 -2.495 0.00 0.00 -0.273 OA BRANCH 37 41 ATOM 41 O LIG 1 5.232 -1.860 3.014 0.00 0.00 -0.351 OA BRANCH 41 42 ATOM 42 C LIG 1 6.341 -2.724 3.232 0.00 0.00 +0.322 C BRANCH 42 43 ATOM 43 O LIG 1 6.497 -2.928 4.631 0.00 0.00 -0.357 OA ATOM 44 C LIG 1 7.587 -3.791 4.917 0.00 0.00 +0.196 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 1.836 2.316 -0.708 0.00 0.00 +0.076 C BRANCH 45 46 ATOM 46 C LIG 1 2.542 3.648 -0.760 0.00 0.00 -0.044 A ATOM 47 C LIG 1 3.723 3.857 -0.037 0.00 0.00 +0.004 A ATOM 48 C LIG 1 4.379 5.088 -0.097 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.862 6.118 -0.879 0.00 0.00 +0.000 A ATOM 50 C LIG 1 2.688 5.919 -1.605 0.00 0.00 +0.000 A ATOM 51 C LIG 1 2.031 4.689 -1.547 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 52 ATOM 52 C LIG 1 -0.037 -0.325 -3.871 0.00 0.00 +0.041 C BRANCH 52 53 ATOM 53 C LIG 1 -0.006 -1.822 -3.539 0.00 0.00 +0.003 C BRANCH 53 55 ATOM 54 C LIG 1 0.989 -2.642 -5.743 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -0.178 -2.716 -4.770 0.00 0.00 -0.003 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 30 52 ENDBRANCH 1 30 TORSDOF 24