REMARK Name = BDB043945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.656 2.678 0.994 0.00 0.00 -0.344 N ATOM 2 C LIG 1 0.149 1.502 0.467 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.238 0.708 0.079 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.951 -0.571 -0.459 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.380 -0.985 -0.650 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.458 -0.177 -0.281 0.00 0.00 -0.014 A ATOM 7 C LIG 1 2.424 1.484 0.317 0.00 0.00 -0.024 A ATOM 8 C LIG 1 3.835 1.139 -0.002 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.185 1.076 0.296 0.00 0.00 +0.035 A ATOM 10 C LIG 1 2.020 2.672 0.891 0.00 0.00 +0.090 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.843 -0.626 -0.480 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.795 0.165 -1.118 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -5.090 -0.183 -1.325 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.509 -1.389 -0.886 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -4.618 -2.258 -0.255 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -3.290 -1.875 -0.048 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -6.841 -1.792 -1.099 0.00 0.00 -0.313 N ATOM 18 C LIG 1 -7.575 -0.888 -2.010 0.00 0.00 +0.121 C ATOM 19 C LIG 1 -9.007 -1.417 -2.255 0.00 0.00 +0.100 C ATOM 20 N LIG 1 -9.777 -1.623 -1.009 0.00 0.00 -0.313 NA ATOM 21 H LIG 1 -9.845 -0.722 -0.535 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -9.011 -2.538 -0.139 0.00 0.00 +0.100 C ATOM 23 C LIG 1 -7.569 -2.060 0.158 0.00 0.00 +0.121 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 2.002 -1.537 -0.829 0.00 0.00 +0.245 C ATOM 25 N LIG 1 2.864 -1.881 0.183 0.00 0.00 -0.307 N ATOM 26 H LIG 1 2.737 -1.480 1.105 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 2.011 -2.034 -1.949 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 3.864 -2.915 0.038 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 5.226 -2.304 0.179 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.696 -2.129 1.592 0.00 0.00 +0.254 A ATOM 31 O LIG 1 4.992 -2.416 2.555 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 6.957 -1.615 1.761 0.00 0.00 -0.326 N ATOM 33 H LIG 1 7.254 -1.507 2.723 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 7.790 -1.245 0.735 0.00 0.00 +0.016 A ATOM 35 C LIG 1 9.131 -0.694 1.108 0.00 0.00 +0.063 C ATOM 36 C LIG 1 7.369 -1.391 -0.529 0.00 0.00 +0.024 A ATOM 37 C LIG 1 6.053 -1.938 -0.827 0.00 0.00 -0.039 A ATOM 38 C LIG 1 5.727 -2.026 -2.293 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 C LIG 1 -0.151 3.769 1.548 0.00 0.00 +0.084 C ATOM 40 C LIG 1 0.495 4.463 2.753 0.00 0.00 +0.031 C BRANCH 39 42 ATOM 41 C LIG 1 0.481 5.606 -0.165 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -0.618 4.760 0.464 0.00 0.00 +0.021 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 7