REMARK Name = BDB044590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.989 1.641 -2.428 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.293 1.317 -1.837 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.704 2.083 -1.311 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.618 0.040 -1.440 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.942 -0.945 -1.744 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.888 -0.080 -0.566 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N LIG 1 -3.807 -1.381 0.099 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -3.225 -2.083 -0.350 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.396 -1.633 1.315 0.00 0.00 +0.214 C ATOM 10 O LIG 1 -5.046 -0.792 1.922 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.145 -3.053 1.800 0.00 0.00 +0.098 C BRANCH 11 12 ATOM 12 C LIG 1 -4.775 -3.447 3.144 0.00 0.00 -0.008 C ATOM 13 C LIG 1 -4.222 -2.636 4.317 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -6.303 -3.407 3.115 0.00 0.00 +0.008 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -5.222 0.068 -1.331 0.00 0.00 +0.012 C ATOM 16 C LIG 1 -5.320 -0.855 -2.549 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -5.509 1.515 -1.735 0.00 0.00 +0.009 C ENDBRANCH 6 15 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 0.002 2.062 -1.305 0.00 0.00 +0.143 C BRANCH 18 19 ATOM 19 O LIG 1 -0.591 3.139 -0.558 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 0.110 3.451 0.054 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 0.353 0.909 -0.359 0.00 0.00 +0.129 C BRANCH 21 24 ATOM 22 N LIG 1 2.064 0.212 1.204 0.00 0.00 -0.304 N ATOM 23 H LIG 1 1.949 -0.689 0.752 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 1.507 1.287 0.545 0.00 0.00 +0.216 C ATOM 25 O LIG 1 1.867 2.449 0.714 0.00 0.00 -0.276 OA BRANCH 22 26 ATOM 26 C LIG 1 3.318 0.374 1.932 0.00 0.00 +0.156 C ATOM 27 C LIG 1 3.367 -0.567 3.128 0.00 0.00 +0.038 C BRANCH 26 30 ATOM 28 N LIG 1 5.710 0.522 1.391 0.00 0.00 -0.314 N ATOM 29 H LIG 1 5.774 1.062 2.244 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 4.482 0.057 0.971 0.00 0.00 +0.233 C ATOM 31 O LIG 1 4.325 -0.603 -0.056 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 6.925 0.268 0.645 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 C LIG 1 7.513 -1.115 0.933 0.00 0.00 +0.022 C BRANCH 33 35 ATOM 34 C LIG 1 8.922 -0.398 2.937 0.00 0.00 +0.007 C ATOM 35 C LIG 1 7.871 -1.375 2.410 0.00 0.00 -0.016 C ATOM 36 C LIG 1 8.372 -2.812 2.575 0.00 0.00 +0.007 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 26 30 ENDBRANCH 22 26 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 1 37 ATOM 37 C LIG 1 -1.149 2.787 -3.454 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 -1.510 2.323 -4.881 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -1.507 3.526 -5.830 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.856 1.609 -4.968 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 17