REMARK Name = BDB010203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.627 -1.907 1.000 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.628 -1.262 0.290 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.548 -1.394 1.001 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.190 -2.168 2.092 0.00 0.00 +0.185 A ATOM 5 N LIG 1 1.046 -2.580 3.038 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.294 -2.175 2.800 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.744 -1.418 1.770 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.870 -0.987 0.838 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.135 -2.481 2.075 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 3.336 -2.588 3.768 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.609 -2.222 3.548 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.959 -1.686 2.772 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.338 -2.719 4.554 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.544 -2.592 4.694 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.500 -3.395 5.405 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 3.184 -3.285 4.847 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.909 -1.995 0.542 0.00 0.00 -0.296 N ATOM 18 C LIG 1 -3.604 -3.234 0.903 0.00 0.00 +0.133 C BRANCH 17 19 ATOM 19 C LIG 1 -3.758 -0.741 0.662 0.00 0.00 +0.061 C ATOM 20 C LIG 1 -4.579 -0.531 1.938 0.00 0.00 +0.030 C ATOM 21 C LIG 1 -3.415 0.354 1.670 0.00 0.00 +0.030 C BRANCH 19 22 ATOM 22 C LIG 1 -4.340 -0.263 -0.677 0.00 0.00 +0.185 C BRANCH 22 24 ATOM 23 C LIG 1 -6.554 -1.106 -0.813 0.00 0.00 +0.194 C ATOM 24 O LIG 1 -5.737 0.037 -0.604 0.00 0.00 -0.381 OA ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 8 25 ATOM 25 N LIG 1 2.301 -0.195 -0.216 0.00 0.00 -0.324 N ATOM 26 H LIG 1 1.592 0.443 -0.556 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 3.635 0.406 -0.153 0.00 0.00 +0.072 C ATOM 28 C LIG 1 3.617 1.634 0.760 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 4.122 0.829 -1.546 0.00 0.00 +0.009 C ATOM 30 C LIG 1 4.035 -0.205 -2.705 0.00 0.00 +0.005 C ATOM 31 C LIG 1 3.803 0.989 -3.655 0.00 0.00 +0.001 C ATOM 32 C LIG 1 3.254 1.763 -2.439 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.748 -0.774 -1.076 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 C LIG 1 -0.833 0.731 -1.230 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.783 1.639 -0.163 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.846 3.017 -0.391 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.967 3.524 -1.691 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -1.011 2.622 -2.761 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.948 1.245 -2.532 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -1.007 5.013 -1.936 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -1.587 5.707 -0.918 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.238 5.540 -2.089 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.698 5.352 -3.060 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 11