REMARK Name = BDB043900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.942 -1.209 -1.911 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.247 -0.351 -1.921 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.137 0.614 -2.211 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.525 -0.883 -1.900 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -1.742 -2.083 -1.765 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.613 0.180 -2.071 0.00 0.00 +0.122 C BRANCH 6 7 ATOM 7 C LIG 1 -4.001 -0.389 -2.016 0.00 0.00 -0.020 C ATOM 8 C LIG 1 -5.009 0.139 -1.300 0.00 0.00 -0.008 C BRANCH 8 9 ATOM 9 C LIG 1 -6.407 -0.433 -1.266 0.00 0.00 +0.103 C BRANCH 9 10 ATOM 10 N LIG 1 -6.738 -0.670 0.122 0.00 0.00 -0.275 N ATOM 11 H LIG 1 -6.519 0.037 0.810 0.00 0.00 +0.153 HD ATOM 12 C LIG 1 -7.748 -1.510 0.478 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -8.311 -2.288 -0.275 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -8.044 -1.303 1.782 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -9.113 -2.043 2.427 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -9.128 -1.525 3.873 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -10.470 -1.736 1.783 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.812 -3.546 2.450 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -7.447 0.462 -1.986 0.00 0.00 +0.061 C BRANCH 19 20 ATOM 20 C LIG 1 -7.670 1.829 -1.368 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -6.910 2.932 -1.780 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.101 4.183 -1.191 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.056 4.345 -0.188 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.824 3.257 0.224 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.634 2.006 -0.364 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 1.295 -1.546 -3.383 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 2.357 -2.635 -3.619 0.00 0.00 -0.009 C ATOM 28 C LIG 1 2.621 -2.807 -5.122 0.00 0.00 +0.003 C ATOM 29 C LIG 1 3.784 -3.767 -5.386 0.00 0.00 +0.000 C ATOM 30 C LIG 1 3.937 -4.849 -4.316 0.00 0.00 +0.000 C ATOM 31 C LIG 1 2.603 -5.197 -3.673 0.00 0.00 +0.000 C ATOM 32 C LIG 1 1.957 -3.985 -2.993 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 33 ATOM 33 C LIG 1 2.113 -0.534 -1.143 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 O LIG 1 3.182 -1.462 -0.917 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 2.812 -2.260 -0.496 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 1.705 0.017 0.228 0.00 0.00 +0.129 C BRANCH 36 39 ATOM 37 N LIG 1 3.844 0.801 1.058 0.00 0.00 -0.304 N ATOM 38 H LIG 1 4.158 -0.149 0.853 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 2.611 1.174 0.585 0.00 0.00 +0.216 C ATOM 40 O LIG 1 2.256 2.339 0.438 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 4.908 1.767 1.321 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C LIG 1 6.236 1.123 0.866 0.00 0.00 +0.234 C ATOM 43 N LIG 1 7.267 2.017 0.675 0.00 0.00 -0.310 N ATOM 44 H LIG 1 7.138 2.981 0.951 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 6.358 -0.093 0.721 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 8.622 1.577 0.434 0.00 0.00 +0.139 C BRANCH 46 47 ATOM 47 C LIG 1 9.438 1.685 1.696 0.00 0.00 -0.030 A ATOM 48 C LIG 1 9.346 0.691 2.682 0.00 0.00 +0.005 A ATOM 49 C LIG 1 10.083 0.792 3.862 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.913 1.892 4.073 0.00 0.00 +0.000 A ATOM 51 C LIG 1 11.004 2.892 3.105 0.00 0.00 +0.000 A ATOM 52 C LIG 1 10.269 2.791 1.923 0.00 0.00 +0.005 A ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 53 ATOM 53 C LIG 1 5.006 2.120 2.815 0.00 0.00 +0.034 C BRANCH 53 55 ATOM 54 C LIG 1 3.804 4.367 2.766 0.00 0.00 +0.007 C ATOM 55 C LIG 1 3.838 2.961 3.367 0.00 0.00 -0.015 C ATOM 56 C LIG 1 3.946 3.064 4.891 0.00 0.00 +0.007 C ENDBRANCH 53 55 ENDBRANCH 41 53 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 21