REMARK Name = BDB043601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.486 2.237 -1.582 0.00 0.00 +0.160 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.977 2.201 -1.345 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.978 2.504 -2.312 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.778 1.733 -0.839 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.730 0.939 0.100 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.248 1.651 -0.868 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.571 0.359 -1.677 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 3.713 0.706 -3.068 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.606 1.056 -3.218 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.829 -0.354 -1.167 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.009 -2.463 -1.172 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.836 -1.882 -1.145 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.793 -1.852 -1.415 0.00 0.00 +0.216 C ATOM 14 O LIG 1 3.790 -2.471 -1.750 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.188 -3.875 -1.452 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 7.482 -4.433 -0.842 0.00 0.00 +0.003 C ATOM 17 C LIG 1 7.692 -5.879 -1.298 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 6.434 -5.010 1.457 0.00 0.00 +0.004 C ATOM 19 C LIG 1 7.548 -4.305 0.694 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 4.350 2.725 -0.975 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 4.064 4.026 -0.192 0.00 0.00 -0.015 C ATOM 22 C LIG 1 3.851 3.785 1.302 0.00 0.00 +0.007 C ATOM 23 C LIG 1 5.216 5.014 -0.396 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 -1.659 1.565 -1.015 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -1.684 0.568 -1.202 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.257 1.944 0.169 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -2.071 3.032 0.709 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.289 0.944 0.681 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -3.255 0.921 2.225 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -3.427 -0.476 2.804 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -2.415 -1.477 2.699 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -2.683 -2.777 3.200 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -1.716 -3.791 3.085 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -0.479 -3.542 2.493 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -0.191 -2.272 2.015 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -3.914 -3.050 3.812 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -4.880 -2.057 3.945 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -1.143 -1.255 2.122 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.637 -0.781 3.449 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.641 1.382 0.078 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -5.804 0.435 0.298 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -5.908 -0.825 -0.358 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -7.015 -1.660 -0.058 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -7.137 -2.918 -0.672 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -6.191 -3.365 -1.591 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.111 -2.555 -1.914 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -7.995 -1.227 0.847 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -7.905 0.021 1.455 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.976 -1.302 -1.311 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -6.820 0.846 1.181 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 -0.528 3.772 -1.672 0.00 0.00 +0.050 C BRANCH 51 52 ATOM 52 C LIG 1 -1.726 4.319 -2.442 0.00 0.00 +0.106 C BRANCH 52 53 ATOM 53 N LIG 1 -2.905 4.469 -1.619 0.00 0.00 -0.315 N ATOM 54 H LIG 1 -2.807 4.338 -0.613 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 -4.103 4.880 -2.149 0.00 0.00 +0.210 C ATOM 56 O LIG 1 -4.276 5.096 -3.345 0.00 0.00 -0.276 OA ATOM 57 C LIG 1 -5.208 5.028 -1.140 0.00 0.00 +0.109 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 20