REMARK Name = BDB043403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.849 0.222 -1.473 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.124 -0.523 -0.836 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.200 -1.104 -0.068 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.587 1.182 -2.194 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.543 -0.172 -0.903 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.398 -1.435 -0.661 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.124 -2.603 -1.639 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -2.286 -2.168 -3.110 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -2.579 -3.352 -4.022 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.887 -4.049 -3.648 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.252 -3.901 -2.170 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.011 -3.818 -1.291 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -1.892 0.967 0.111 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 -0.915 2.013 0.053 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.608 2.094 -0.875 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.262 1.606 -0.162 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 -4.001 2.096 1.104 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 -5.405 2.309 0.740 0.00 0.00 -0.278 N ATOM 19 H LIG 1 -5.646 2.977 0.022 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 -6.452 1.806 1.448 0.00 0.00 +0.400 C ATOM 21 O LIG 1 -6.369 1.068 2.417 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -7.607 2.250 0.895 0.00 0.00 -0.450 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.792 1.752 1.525 0.00 0.00 +0.234 C BRANCH 23 24 ATOM 24 C LIG 1 -10.019 2.129 0.694 0.00 0.00 +0.044 C BRANCH 24 25 ATOM 25 C LIG 1 -10.177 1.420 -0.669 0.00 0.00 -0.014 C ATOM 26 C LIG 1 -9.085 1.785 -1.673 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -10.282 -0.098 -0.526 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 -3.476 3.366 1.826 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -3.095 4.507 0.881 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -2.342 3.070 2.808 0.00 0.00 +0.009 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 2.287 -0.283 -1.220 0.00 0.00 +0.205 C BRANCH 31 32 ATOM 32 O LIG 1 2.524 -0.608 0.153 0.00 0.00 -0.355 OA BRANCH 32 33 ATOM 33 C LIG 1 2.473 0.518 1.034 0.00 0.00 +0.209 C BRANCH 33 34 ATOM 34 C LIG 1 3.554 1.643 1.028 0.00 0.00 +0.245 C ATOM 35 N LIG 1 4.903 1.349 1.139 0.00 0.00 -0.299 N ATOM 36 C LIG 1 5.854 2.443 1.313 0.00 0.00 +0.110 C ATOM 37 C LIG 1 6.694 2.635 0.060 0.00 0.00 +0.050 C ATOM 38 C LIG 1 7.383 1.326 -0.341 0.00 0.00 +0.124 C ATOM 39 C LIG 1 6.346 0.204 -0.469 0.00 0.00 +0.050 C ATOM 40 C LIG 1 5.522 0.071 0.809 0.00 0.00 +0.110 C ATOM 41 O LIG 1 3.166 2.816 0.989 0.00 0.00 -0.273 OA BRANCH 38 42 ATOM 42 O LIG 1 8.047 1.568 -1.585 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 9.070 0.628 -1.890 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 10.158 0.676 -0.974 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 10.872 1.902 -1.069 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 2.198 0.046 2.481 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 3.252 -0.815 3.135 0.00 0.00 -0.044 A ATOM 48 C LIG 1 3.334 -2.183 2.843 0.00 0.00 +0.004 A ATOM 49 C LIG 1 4.313 -2.979 3.439 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.214 -2.418 4.342 0.00 0.00 +0.000 A ATOM 51 C LIG 1 5.131 -1.062 4.654 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.156 -0.264 4.055 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 53 ATOM 53 C LIG 1 2.454 -1.542 -2.099 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 C LIG 1 3.860 -2.146 -2.135 0.00 0.00 +0.003 C BRANCH 54 56 ATOM 55 C LIG 1 3.398 -4.437 -1.107 0.00 0.00 +0.004 C ATOM 56 C LIG 1 4.181 -3.135 -1.012 0.00 0.00 -0.003 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 25