REMARK Name = BDB044221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.604 1.802 1.205 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.586 0.413 1.694 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.024 1.500 1.069 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.470 1.895 0.239 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.967 -0.272 2.510 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.031 0.093 1.262 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 C LIG 1 5.676 -1.429 4.323 0.00 0.00 +0.109 C ATOM 8 C LIG 1 5.398 -0.402 3.260 0.00 0.00 +0.211 C ATOM 9 N LIG 1 4.577 -0.841 2.250 0.00 0.00 -0.304 N ATOM 10 H LIG 1 3.977 -1.631 2.463 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 5.895 0.720 3.301 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 4.017 -0.516 -0.151 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 5.356 -0.913 -0.743 0.00 0.00 -0.045 A ATOM 14 C LIG 1 5.383 -1.900 -1.743 0.00 0.00 +0.004 A ATOM 15 C LIG 1 6.588 -2.285 -2.338 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.781 -1.681 -1.950 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.769 -0.687 -0.974 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.564 -0.299 -0.380 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.230 0.818 0.355 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -1.517 0.624 0.824 0.00 0.00 -0.308 N ATOM 21 H LIG 1 -1.711 0.836 1.798 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 0.188 0.281 -0.669 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.405 -0.383 0.237 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 C LIG 1 -3.873 -0.095 0.648 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 O LIG 1 -3.939 0.170 2.064 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 -4.864 0.004 2.323 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.558 1.053 -0.137 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -5.968 0.941 0.139 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -6.156 1.445 0.951 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -4.085 2.475 0.226 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 -4.544 3.584 -0.752 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -6.064 3.697 -0.903 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -3.976 4.933 -0.289 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -1.937 -1.790 0.703 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -2.136 -2.905 -0.349 0.00 0.00 -0.009 C ATOM 36 C LIG 1 -1.300 -4.143 0.011 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.336 -5.194 -1.102 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -2.647 -5.207 -1.894 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.817 -4.731 -1.049 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -3.613 -3.302 -0.530 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 41 ATOM 41 C LIG 1 0.285 3.249 0.796 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 0.702 3.567 -0.604 0.00 0.00 +0.061 A ATOM 43 N LIG 1 2.024 3.446 -0.978 0.00 0.00 -0.241 NA ATOM 44 C LIG 1 2.057 3.745 -2.256 0.00 0.00 +0.196 A ATOM 45 N LIG 1 0.815 4.063 -2.725 0.00 0.00 -0.351 N ATOM 46 H LIG 1 0.588 4.311 -3.679 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 -0.063 3.958 -1.681 0.00 0.00 +0.107 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17