REMARK Name = BDB044459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.229 1.750 0.171 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.503 1.582 -0.799 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.239 1.930 1.090 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.041 1.878 2.306 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.210 1.802 0.475 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.715 0.681 1.431 0.00 0.00 +0.139 C BRANCH 6 7 ATOM 7 O LIG 1 1.341 0.905 2.794 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 0.415 1.237 2.793 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 1.278 -0.742 1.029 0.00 0.00 +0.073 C BRANCH 9 11 ATOM 10 C LIG 1 0.908 -1.522 -1.309 0.00 0.00 +0.017 C ATOM 11 C LIG 1 1.761 -1.183 -0.327 0.00 0.00 +0.010 C BRANCH 11 12 ATOM 12 C LIG 1 3.220 -1.214 -0.665 0.00 0.00 +0.240 C ATOM 13 N LIG 1 4.061 -1.379 0.405 0.00 0.00 -0.311 N ATOM 14 H LIG 1 3.686 -1.543 1.327 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 3.614 -1.078 -1.817 0.00 0.00 -0.271 OA BRANCH 13 16 ATOM 16 C LIG 1 5.507 -1.366 0.266 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 6.184 -2.749 0.475 0.00 0.00 -0.007 C ATOM 18 C LIG 1 5.828 -3.309 1.867 0.00 0.00 +0.014 C ATOM 19 C LIG 1 5.710 -3.739 -0.605 0.00 0.00 +0.014 C BRANCH 17 20 ATOM 20 C LIG 1 7.724 -2.515 0.368 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 N LIG 1 8.520 -3.740 0.573 0.00 0.00 -0.308 NA ATOM 22 C LIG 1 9.248 -4.113 -0.643 0.00 0.00 +0.104 C ATOM 23 C LIG 1 9.457 -3.588 1.686 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 1.567 3.230 0.950 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 3.062 3.529 1.211 0.00 0.00 -0.009 C ATOM 26 C LIG 1 3.978 3.218 0.024 0.00 0.00 +0.003 C ATOM 27 C LIG 1 3.728 4.119 -1.185 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.324 5.545 -0.817 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.789 5.934 0.580 0.00 0.00 +0.000 C ATOM 30 C LIG 1 3.237 4.999 1.660 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 1 5 BRANCH 3 31 ATOM 31 C LIG 1 -2.634 2.169 0.485 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -3.380 0.920 0.464 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -4.113 0.802 1.161 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.187 -0.056 -0.481 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -2.288 0.015 -1.320 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.158 -1.253 -0.380 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 N LIG 1 -4.069 -2.011 -1.623 0.00 0.00 -0.269 N ATOM 38 H LIG 1 -3.173 -2.065 -2.096 0.00 0.00 +0.153 HD ATOM 39 C LIG 1 -5.162 -2.274 -2.388 0.00 0.00 +0.401 C ATOM 40 O LIG 1 -6.317 -2.052 -2.059 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.751 -2.814 -3.558 0.00 0.00 -0.445 OA BRANCH 41 42 ATOM 42 C LIG 1 -5.713 -3.172 -4.588 0.00 0.00 +0.107 C ATOM 43 C LIG 1 -4.865 -3.746 -5.733 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -6.679 -4.259 -4.099 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -6.456 -1.935 -5.108 0.00 0.00 +0.055 C ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 46 ATOM 46 C LIG 1 -3.830 -2.157 0.824 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -4.250 -1.561 2.148 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -3.297 -1.032 3.027 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -3.696 -0.396 4.204 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.047 -0.298 4.524 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -6.003 -0.836 3.664 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.607 -1.466 2.483 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 36 46 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 53 ATOM 53 C LIG 1 -3.337 3.236 1.346 0.00 0.00 +0.067 C BRANCH 53 54 ATOM 54 C LIG 1 -4.723 3.587 0.863 0.00 0.00 -0.045 A ATOM 55 C LIG 1 -4.903 4.365 -0.288 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -6.189 4.685 -0.728 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -7.302 4.229 -0.024 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -7.133 3.454 1.123 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -5.849 3.133 1.566 0.00 0.00 +0.004 A ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 3 31 TORSDOF 22